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- From: Marc Sämann <marc.saemann@ipe.uni-stuttgart.de>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] Symmetry problem in hexagonal supercells
- Date: Mon, 21 Sep 2009 19:45:50 +0200
Dear Matthieu,
thank you for your fast reply.
I set chkprim = 0 and removed the statements to fix atoms. Then I tried
and again, but it didn't work.
Abinit complains right at the beginning and stops.
If I do not explicitly set a spgroup, it does not recognize a symmetry
and the logfile says "the unit cell is not primitive".
How can I check, which symmetry is sending the atom to the specified
position?
Attached you find the input / output & log file.
Thank you very much for your time.
Marc
matthieu verstraete schrieb:
> Normally chkprim 1 should complain about your supercell, as it
> replicates the irreducible primitive one.
>
> Your coordinates look ok: does abinit complain from the beginning, or
> only after some cycles of relaxation?
>
> Normally you do not need to fix the atoms, as they are fixed by
> symmetry (try without the iatfix etc)
>
> You may be constraining things too much by specifying the spgroup
> explicitly. Try without it, and see if abinit finds the correct one by
> itself. You could check which symmetry is sending the atom to the
> specified position, and whether it is correct...
>
> We also need the output/log to say more.
>
> cheers,
>
> Matthieu
>
> On Mon, Sep 21, 2009 at 10:44 AM, Marc Sämann
> <marc.saemann@ipe.uni-stuttgart.de> wrote:
>
>> Dear abinit users and developers,
>>
>> I am trying to do a structural optimization of a 3x3x2 zinc oxide
>> supercell with 72 atoms.
>> The optimization works fine with a 4 atom unit cell and a 2x2x1 supercell.
>> But with larger cells I get a lot of the following warnings:
>>
>> symatm : WARNING -
>> Trouble finding symmetrically equivalent atoms
>> Applying inv of symm number 2 to atom number 19 of typat 1
>> gives tratom= 2.2222E-01 1.1111E-01 -5.5511E-17.
>> This is further away from every atom in crystal than the allowed
>> tolerance.
>> The inverse symmetry matrix is 0 -1 0
>> 1 1 0
>> 0 0 1
>> and the nonsymmorphic transl. tnons = 0.0000000 0.0000000
>> 0.5000000
>> The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
>> for indsym(nearest atom)= 1
>>
>>
>> My input file is the following:
>>
>> #ZnO wurzite (hexagonal) structure
>> #Structural optimization run
>>
>> #Datasets: convergence on ecut
>> ndtset 2
>>
>> # Set 1 : Internal coordinate optimization
>>
>> ionmov1 2 # Use BFGS algorithm for structural optimization
>> ntime1 20 # Maximum number of optimization steps
>> tolmxf1 1.0e-6 # Optimization is converged when maximum force
>> # (Hartree/Bohr) is less than this maximum
>> natfix1 3 6 # Fix the position of two symmetry-equivalent atoms
>> # in doing the structural optimization
>> iatfix1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18
>> 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36
>>
>> # Set 2 : Lattice parameter relaxation (including re-optimization of
>> # internal coordinates)
>>
>> dilatmx2 1.20 # Maximum scaling allowed for lattice parameters
>> getxred2 -1 # Start with relaxed coordinates from dataset 1
>> getwfk2 -1 # Start with wave functions from dataset 1
>> ionmov2 2 # Use BFGS algorithm
>> ntime2 24 # Maximum number of optimization steps
>> optcell2 2 # Fully optimize unit cell geometry, keeping symmetry
>> tolmxf2 1.0e-6 # Convergence limit for forces as above
>> strfact2 100 # Test convergence of stresses (Hartree/bohr^3) by
>> # multiplying by this factor and applying force
>> # convergence test
>> natfix2 36 # Fix the position of two symmetry-equivalent atoms
>> # in doing the structural optimization
>> iatfix2 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18
>> 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36
>>
>> #Common input data
>>
>> #Starting approximation for the unit cell
>> acell 2*18.72 20.24 #3x3x2 unit cell
>> angdeg 90 90 120
>> spgroup 186
>> brvltt -1
>> chkprim 1
>>
>> #Definition of the atom types and atoms
>> ntypat 2
>> znucl 30 8
>> natom 72
>> typat 36*1 36*2
>> xred 1/9 2/9 0
>> 4/9 2/9 0
>> 7/9 2/9 0
>> 1/9 5/9 0
>> 4/9 5/9 0
>> 7/9 5/9 0
>> 1/9 8/9 0
>> 4/9 8/9 0
>> 7/9 8/9 0
>> 2/9 1/9 1/4
>> 5/9 1/9 1/4
>> 8/9 1/9 1/4
>> 2/9 4/9 1/4
>> 5/9 4/9 1/4
>> 8/9 4/9 1/4
>> 2/9 7/9 1/4
>> 5/9 7/9 1/4
>> 8/9 7/9 1/4
>> 1/9 2/9 1/2
>> 4/9 2/9 1/2
>> 7/9 2/9 1/2
>> 1/9 5/9 1/2
>> 4/9 5/9 1/2
>> 7/9 5/9 1/2
>> 1/9 8/9 1/2
>> 4/9 8/9 1/2
>> 7/9 8/9 1/2
>> 2/9 1/9 3/4
>> 5/9 1/9 3/4
>> 8/9 1/9 3/4
>> 2/9 4/9 3/4
>> 5/9 4/9 3/4
>> 8/9 4/9 3/4
>> 2/9 7/9 3/4
>> 5/9 7/9 3/4
>> 8/9 7/9 3/4
>> 1/9 2/9 0.189
>> 4/9 2/9 0.189
>> 7/9 2/9 0.189
>> 1/9 5/9 0.189
>> 4/9 5/9 0.189
>> 7/9 5/9 0.189
>> 1/9 8/9 0.189
>> 4/9 8/9 0.189
>> 7/9 8/9 0.189
>> 1/9 2/9 0.689
>> 4/9 2/9 0.689
>> 7/9 2/9 0.689
>> 1/9 5/9 0.689
>> 4/9 5/9 0.689
>> 7/9 5/9 0.689
>> 1/9 8/9 0.689
>> 4/9 8/9 0.689
>> 7/9 8/9 0.689
>> 2/9 1/9 0.439
>> 5/9 1/9 0.439
>> 8/9 1/9 0.439
>> 2/9 4/9 0.439
>> 5/9 4/9 0.439
>> 8/9 4/9 0.439
>> 2/9 7/9 0.439
>> 5/9 7/9 0.439
>> 8/9 7/9 0.439
>> 2/9 1/9 0.939
>> 5/9 1/9 0.939
>> 8/9 1/9 0.939
>> 2/9 4/9 0.939
>> 5/9 4/9 0.939
>> 8/9 4/9 0.939
>> 2/9 7/9 0.939
>> 5/9 7/9 0.939
>> 8/9 7/9 0.939
>>
>> #Definition of the plane wave basis set
>> ecut 20.0 # Maximum kinetic energy cutoff (Hartree)
>> ecutsm 1/2 # Smoothing energy needed for lattice paramete
>> pawecutdg 40 # optimization. This will be retained for
>> # consistency throughout.
>>
>> #Definition of the k-point grid
>> ngkpt 4 4 4 # 4x4x4 Monkhorst-Pack grid
>> nshiftk 1 # Use one copy of grid only (default)
>> shiftk 0.0 0.0 1/2 # This choice of origin for the k point grid
>> # preserves the hexagonal symmetry of the grid,
>> # which would be broken by the default choice.
>>
>> #Definition of the self-consistency procedure
>> diemac 9.0 # Model dielectric preconditioner
>> nstep 40 # Maxiumum number of SCF iterations
>> tolvrs 1.0d-18 # Strict tolerance on (squared) residual of the
>> # SCF potential needed for accurate forces and
>> # stresses in the structural optimization, and
>> # accurate wave functions in the RF calculations
>>
>>
>> Any help or comments are very appreciated.
>>
>> Kind regards,
>> Marc Saemann
>>
>>
>>
>
>
>
>
--
------------------------------------------------------------------------
Dipl.-Ing. Marc Saemann
Universitaet Stuttgart
Institut fuer Physikalische Elektronik ipe
Pfaffenwaldring 47
70569 Stuttgart
Germany
room: 0.215
phone: +49-711-685-67142
fax: +49-711-685-67138
email: marc.saemann@ipe.uni-stuttgart.de
#ZnO wurzite (hexagonal) structure
#Structural optimization run
#Datasets: convergence on ecut
ndtset 2
# Set 1 : Internal coordinate optimization
ionmov1 2 # Use BFGS algorithm for structural optimization
ntime1 20 # Maximum number of optimization steps
tolmxf1 1.0e-6 # Optimization is converged when maximum force
# (Hartree/Bohr) is less than this maximum
# Set 2 : Lattice parameter relaxation (including re-optimization of
# internal coordinates)
dilatmx2 1.20 # Maximum scaling allowed for lattice parameters
getxred2 -1 # Start with relaxed coordinates from dataset 1
getwfk2 -1 # Start with wave functions from dataset 1
ionmov2 2 # Use BFGS algorithm
ntime2 24 # Maximum number of optimization steps
optcell2 2 # Fully optimize unit cell geometry, keeping symmetry
tolmxf2 1.0e-6 # Convergence limit for forces as above
strfact2 100 # Test convergence of stresses (Hartree/bohr^3) by
# multiplying by this factor and applying force
# convergence test
#Common input data
#Starting approximation for the unit cell
acell 2*18.72 20.24 #3x3x2 unit cell
angdeg 90 90 120
# rprim 0.866025403784438 0.5 0.0
# -0.866025403784438 0.5 0.0
# 0.0 0.0 1.0
spgroup 186
# spgaxor 1
# brvltt -1
chkprim 0
#Definition of the atom types and atoms
ntypat 2
znucl 30 8
natom 72
typat 9*1 9*2 9*1 9*2 9*1 9*2 9*1 9*2
xred 1/9 2/9 0
4/9 2/9 0
7/9 2/9 0
1/9 5/9 0
4/9 5/9 0
7/9 5/9 0
1/9 8/9 0
4/9 8/9 0
7/9 8/9 0
1/9 2/9 0.188130773415
4/9 2/9 0.188130773415
7/9 2/9 0.188130773415
1/9 5/9 0.188130773415
4/9 5/9 0.188130773415
7/9 5/9 0.188130773415
1/9 8/9 0.188130773415
4/9 8/9 0.188130773415
7/9 8/9 0.188130773415
2/9 1/9 1/4
5/9 1/9 1/4
8/9 1/9 1/4
2/9 4/9 1/4
5/9 4/9 1/4
8/9 4/9 1/4
2/9 7/9 1/4
5/9 7/9 1/4
8/9 7/9 1/4
2/9 1/9 0.438130773415
5/9 1/9 0.438130773415
8/9 1/9 0.438130773415
2/9 4/9 0.438130773415
5/9 4/9 0.438130773415
8/9 4/9 0.438130773415
2/9 7/9 0.438130773415
5/9 7/9 0.438130773415
8/9 7/9 0.438130773415
1/9 2/9 1/2
4/9 2/9 1/2
7/9 2/9 1/2
1/9 5/9 1/2
4/9 5/9 1/2
7/9 5/9 1/2
1/9 8/9 1/2
4/9 8/9 1/2
7/9 8/9 1/2
1/9 2/9 0.688130773415
4/9 2/9 0.688130773415
7/9 2/9 0.688130773415
1/9 5/9 0.688130773415
4/9 5/9 0.688130773415
7/9 5/9 0.688130773415
1/9 8/9 0.688130773415
4/9 8/9 0.688130773415
7/9 8/9 0.688130773415
2/9 1/9 3/4
5/9 1/9 3/4
8/9 1/9 3/4
2/9 4/9 3/4
5/9 4/9 3/4
8/9 4/9 3/4
2/9 7/9 3/4
5/9 7/9 3/4
8/9 7/9 3/4
2/9 1/9 0.938130773415
5/9 1/9 0.938130773415
8/9 1/9 0.938130773415
2/9 4/9 0.938130773415
5/9 4/9 0.938130773415
8/9 4/9 0.938130773415
2/9 7/9 0.938130773415
5/9 7/9 0.938130773415
8/9 7/9 0.938130773415
#Definition of the plane wave basis set
ecut 20.0 # Maximum kinetic energy cutoff (Hartree)
ecutsm 1/2 # Smoothing energy needed for lattice paramete
pawecutdg 40 # optimization. This will be retained for
# consistency throughout.
#Definition of the k-point grid
ngkpt 4 4 4 # 4x4x4 Monkhorst-Pack grid
nshiftk 1 # Use one copy of grid only (default)
shiftk 0.0 0.0 1/2 # This choice of origin for the k point grid
# preserves the hexagonal symmetry of the grid,
# which would be broken by the default choice.
#Definition of the self-consistency procedure
diemac 9.0 # Model dielectric preconditioner
nstep 40 # Maxiumum number of SCF iterations
tolvrs 1.0d-18 # Strict tolerance on (squared) residual of the
# SCF potential needed for accurate forces and
# stresses in the structural optimization, and
# accurate wave functions in the RF calculations
.Version 5.8.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_intel11.1 computer)
.Copyright (C) 1998-2009 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see
~abinit/doc/developers/contributors.txt .
Please read ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
.Starting date : Mon 21 Sep 2009.
- input file -> tpaw_3.in
- output file -> tpaw_3.out
- root for input files -> tpaw_3i
- root for output files -> tpaw_3o
DATASET 1 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 2 iscf = 17 xclevel =
2
lmnmax = 18 lnmax = 6 mband = 333 mffmem =
1
P mgfft = 90 mkmem = 2 mpssoang= 3 mpw =
26259
mqgrid = 3001 natom = 72 nfft = 576000 nkpt =
8
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 12 n1xccc = 1 ntypat = 2 occopt =
1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 120 nfftf = 1399680
================================================================================
P This job should need less than 1200.360 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1067.415 Mbytes ; DEN or POT disk file : 10.681 Mbytes.
================================================================================
DATASET 2 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 2 iscf = 17 xclevel =
2
lmnmax = 18 lnmax = 6 mband = 333 mffmem =
1
P mgfft = 100 mkmem = 2 mpssoang= 3 mpw =
45391
mqgrid = 3001 natom = 72 nfft = 921600 nkpt =
8
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 12 n1xccc = 1 ntypat = 2 occopt =
1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 144 nfftf = 2359296
================================================================================
P This job should need less than 2006.183 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1845.120 Mbytes ; DEN or POT disk file : 18.002 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell 1.8720000000E+01 1.8720000000E+01 2.0240000000E+01 Bohr
amu 6.53900000E+01 1.59994000E+01
diemac 9.00000000E+00
dilatmx1 1.00000000E+00
dilatmx2 1.20000000E+00
ecut 2.00000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
getwfk1 0
getwfk2 -1
getxred1 0
getxred2 -1
ionmov 2
ixc 11
jdtset 1 2
kpt 0.00000000E+00 0.00000000E+00 1.25000000E-01
2.50000000E-01 0.00000000E+00 1.25000000E-01
5.00000000E-01 0.00000000E+00 1.25000000E-01
2.50000000E-01 2.50000000E-01 1.25000000E-01
0.00000000E+00 0.00000000E+00 3.75000000E-01
2.50000000E-01 0.00000000E+00 3.75000000E-01
5.00000000E-01 0.00000000E+00 3.75000000E-01
2.50000000E-01 2.50000000E-01 3.75000000E-01
kptrlen 7.48800000E+01
kptrlatt 4 0 0 0 4 0 0 0 4
P mkmem 2
natom 72
nband 333
ndtset 2
ngfft1 80 80 90
ngfft2 96 96 100
ngfftdg1 108 108 120
ngfftdg2 128 128 144
nkpt 8
nstep 40
nsym 12
ntime1 20
ntime2 24
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
optcell1 0
optcell2 2
pawecutdg 4.00000000E+01 Hartree
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01
spgroup 186
symrel 1 0 0 0 1 0 0 0 1 1 1 0 -1 0 0 0 0 1
0 1 0 1 0 0 0 0 1 0 1 0 -1 -1 0 0 0 1
-1 0 0 1 1 0 0 0 1 1 1 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 1
1 0 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 1
-1 -1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
tolmxf 1.00000000E-06
tolvrs 1.00000000E-18
typat 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 1 1
1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 1 1 1 1
1 1 1 1 1 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 2 2
useylm 1
wtk 0.03125 0.18750 0.09375 0.18750 0.03125 0.18750
0.09375 0.18750
xangst 2.3500188843E-16 1.9064485679E+00 0.0000000000E+00
3.3020657816E+00 1.9064485679E+00 0.0000000000E+00
6.6041315632E+00 1.9064485679E+00 0.0000000000E+00
-1.6510328908E+00 4.7661214197E+00 0.0000000000E+00
1.6510328908E+00 4.7661214197E+00 0.0000000000E+00
4.9530986724E+00 4.7661214197E+00 0.0000000000E+00
-3.3020657816E+00 7.6257942716E+00 0.0000000000E+00
9.4000755373E-16 7.6257942716E+00 0.0000000000E+00
3.3020657816E+00 7.6257942716E+00 0.0000000000E+00
3.5838403912E-16 1.9064485679E+00 2.0149834347E+00
3.3020657816E+00 1.9064485679E+00 2.0149834347E+00
6.6041315632E+00 1.9064485679E+00 2.0149834347E+00
-1.6510328908E+00 4.7661214197E+00 2.0149834347E+00
1.6510328908E+00 4.7661214197E+00 2.0149834347E+00
4.9530986724E+00 4.7661214197E+00 2.0149834347E+00
-3.3020657816E+00 7.6257942716E+00 2.0149834347E+00
1.0633897044E-15 7.6257942716E+00 2.0149834347E+00
3.3020657816E+00 7.6257942716E+00 2.0149834347E+00
1.6510328908E+00 9.5322428394E-01 2.6776366755E+00
4.9530986724E+00 9.5322428394E-01 2.6776366755E+00
8.2551644540E+00 9.5322428394E-01 2.6776366755E+00
6.3396173606E-16 3.8128971358E+00 2.6776366755E+00
3.3020657816E+00 3.8128971358E+00 2.6776366755E+00
6.6041315632E+00 3.8128971358E+00 2.6776366755E+00
-1.6510328908E+00 6.6725699876E+00 2.6776366755E+00
1.6510328908E+00 6.6725699876E+00 2.6776366755E+00
4.9530986724E+00 6.6725699876E+00 2.6776366755E+00
1.6510328908E+00 9.5322428394E-01 4.6926201102E+00
4.9530986724E+00 9.5322428394E-01 4.6926201102E+00
8.2551644540E+00 9.5322428394E-01 4.6926201102E+00
7.5734388674E-16 3.8128971358E+00 4.6926201102E+00
3.3020657816E+00 3.8128971358E+00 4.6926201102E+00
6.6041315632E+00 3.8128971358E+00 4.6926201102E+00
-1.6510328908E+00 6.6725699876E+00 4.6926201102E+00
1.6510328908E+00 6.6725699876E+00 4.6926201102E+00
4.9530986724E+00 6.6725699876E+00 4.6926201102E+00
3.2791591839E-16 1.9064485679E+00 5.3552733509E+00
3.3020657816E+00 1.9064485679E+00 5.3552733509E+00
6.6041315632E+00 1.9064485679E+00 5.3552733509E+00
-1.6510328908E+00 4.7661214197E+00 5.3552733509E+00
1.6510328908E+00 4.7661214197E+00 5.3552733509E+00
4.9530986724E+00 4.7661214197E+00 5.3552733509E+00
-3.3020657816E+00 7.6257942716E+00 5.3552733509E+00
1.2679234721E-15 7.6257942716E+00 5.3552733509E+00
3.3020657816E+00 7.6257942716E+00 5.3552733509E+00
4.5129806907E-16 1.9064485679E+00 7.3702567856E+00
3.3020657816E+00 1.9064485679E+00 7.3702567856E+00
6.6041315632E+00 1.9064485679E+00 7.3702567856E+00
-1.6510328908E+00 4.7661214197E+00 7.3702567856E+00
1.6510328908E+00 4.7661214197E+00 7.3702567856E+00
4.9530986724E+00 4.7661214197E+00 7.3702567856E+00
-3.3020657816E+00 7.6257942716E+00 7.3702567856E+00
1.3913056228E-15 7.6257942716E+00 7.3702567856E+00
3.3020657816E+00 7.6257942716E+00 7.3702567856E+00
1.6510328908E+00 9.5322428394E-01 8.0329100264E+00
4.9530986724E+00 9.5322428394E-01 8.0329100264E+00
8.2551644540E+00 9.5322428394E-01 8.0329100264E+00
4.9187387758E-16 3.8128971358E+00 8.0329100264E+00
3.3020657816E+00 3.8128971358E+00 8.0329100264E+00
6.6041315632E+00 3.8128971358E+00 8.0329100264E+00
-1.6510328908E+00 6.6725699876E+00 8.0329100264E+00
1.6510328908E+00 6.6725699876E+00 8.0329100264E+00
4.9530986724E+00 6.6725699876E+00 8.0329100264E+00
1.6510328908E+00 9.5322428394E-01 1.0047893461E+01
4.9530986724E+00 9.5322428394E-01 1.0047893461E+01
8.2551644540E+00 9.5322428394E-01 1.0047893461E+01
1.0852598051E-15 3.8128971358E+00 1.0047893461E+01
3.3020657816E+00 3.8128971358E+00 1.0047893461E+01
6.6041315632E+00 3.8128971358E+00 1.0047893461E+01
-1.6510328908E+00 6.6725699876E+00 1.0047893461E+01
1.6510328908E+00 6.6725699876E+00 1.0047893461E+01
4.9530986724E+00 6.6725699876E+00 1.0047893461E+01
xcart 4.4408920985E-16 3.6026656797E+00 0.0000000000E+00
6.2400000000E+00 3.6026656797E+00 0.0000000000E+00
1.2480000000E+01 3.6026656797E+00 0.0000000000E+00
-3.1200000000E+00 9.0066641994E+00 0.0000000000E+00
3.1200000000E+00 9.0066641994E+00 0.0000000000E+00
9.3600000000E+00 9.0066641994E+00 0.0000000000E+00
-6.2400000000E+00 1.4410662719E+01 0.0000000000E+00
1.7763568394E-15 1.4410662719E+01 0.0000000000E+00
6.2400000000E+00 1.4410662719E+01 0.0000000000E+00
6.7724768433E-16 3.6026656797E+00 3.8077668539E+00
6.2400000000E+00 3.6026656797E+00 3.8077668539E+00
1.2480000000E+01 3.6026656797E+00 3.8077668539E+00
-3.1200000000E+00 9.0066641994E+00 3.8077668539E+00
3.1200000000E+00 9.0066641994E+00 3.8077668539E+00
9.3600000000E+00 9.0066641994E+00 3.8077668539E+00
-6.2400000000E+00 1.4410662719E+01 3.8077668539E+00
2.0095153139E-15 1.4410662719E+01 3.8077668539E+00
6.2400000000E+00 1.4410662719E+01 3.8077668539E+00
3.1200000000E+00 1.8013328399E+00 5.0600000000E+00
9.3600000000E+00 1.8013328399E+00 5.0600000000E+00
1.5600000000E+01 1.8013328399E+00 5.0600000000E+00
1.1980140599E-15 7.2053313595E+00 5.0600000000E+00
6.2400000000E+00 7.2053313595E+00 5.0600000000E+00
1.2480000000E+01 7.2053313595E+00 5.0600000000E+00
-3.1200000000E+00 1.2609329879E+01 5.0600000000E+00
3.1200000000E+00 1.2609329879E+01 5.0600000000E+00
9.3600000000E+00 1.2609329879E+01 5.0600000000E+00
3.1200000000E+00 1.8013328399E+00 8.8677668539E+00
9.3600000000E+00 1.8013328399E+00 8.8677668539E+00
1.5600000000E+01 1.8013328399E+00 8.8677668539E+00
1.4311725344E-15 7.2053313595E+00 8.8677668539E+00
6.2400000000E+00 7.2053313595E+00 8.8677668539E+00
1.2480000000E+01 7.2053313595E+00 8.8677668539E+00
-3.1200000000E+00 1.2609329879E+01 8.8677668539E+00
3.1200000000E+00 1.2609329879E+01 8.8677668539E+00
9.3600000000E+00 1.2609329879E+01 8.8677668539E+00
6.1967128037E-16 3.6026656797E+00 1.0120000000E+01
6.2400000000E+00 3.6026656797E+00 1.0120000000E+01
1.2480000000E+01 3.6026656797E+00 1.0120000000E+01
-3.1200000000E+00 9.0066641994E+00 1.0120000000E+01
3.1200000000E+00 9.0066641994E+00 1.0120000000E+01
9.3600000000E+00 9.0066641994E+00 1.0120000000E+01
-6.2400000000E+00 1.4410662719E+01 1.0120000000E+01
2.3960281198E-15 1.4410662719E+01 1.0120000000E+01
6.2400000000E+00 1.4410662719E+01 1.0120000000E+01
8.5282975485E-16 3.6026656797E+00 1.3927766854E+01
6.2400000000E+00 3.6026656797E+00 1.3927766854E+01
1.2480000000E+01 3.6026656797E+00 1.3927766854E+01
-3.1200000000E+00 9.0066641994E+00 1.3927766854E+01
3.1200000000E+00 9.0066641994E+00 1.3927766854E+01
9.3600000000E+00 9.0066641994E+00 1.3927766854E+01
-6.2400000000E+00 1.4410662719E+01 1.3927766854E+01
2.6291865942E-15 1.4410662719E+01 1.3927766854E+01
6.2400000000E+00 1.4410662719E+01 1.3927766854E+01
3.1200000000E+00 1.8013328399E+00 1.5180000000E+01
9.3600000000E+00 1.8013328399E+00 1.5180000000E+01
1.5600000000E+01 1.8013328399E+00 1.5180000000E+01
9.2950692055E-16 7.2053313595E+00 1.5180000000E+01
6.2400000000E+00 7.2053313595E+00 1.5180000000E+01
1.2480000000E+01 7.2053313595E+00 1.5180000000E+01
-3.1200000000E+00 1.2609329879E+01 1.5180000000E+01
3.1200000000E+00 1.2609329879E+01 1.5180000000E+01
9.3600000000E+00 1.2609329879E+01 1.5180000000E+01
3.1200000000E+00 1.8013328399E+00 1.8987766854E+01
9.3600000000E+00 1.8013328399E+00 1.8987766854E+01
1.5600000000E+01 1.8013328399E+00 1.8987766854E+01
2.0508438147E-15 7.2053313595E+00 1.8987766854E+01
6.2400000000E+00 7.2053313595E+00 1.8987766854E+01
1.2480000000E+01 7.2053313595E+00 1.8987766854E+01
-3.1200000000E+00 1.2609329879E+01 1.8987766854E+01
3.1200000000E+00 1.2609329879E+01 1.8987766854E+01
9.3600000000E+00 1.2609329879E+01 1.8987766854E+01
xred 1.1111111111E-01 2.2222222222E-01 0.0000000000E+00
4.4444444444E-01 2.2222222222E-01 0.0000000000E+00
7.7777777778E-01 2.2222222222E-01 0.0000000000E+00
1.1111111111E-01 5.5555555556E-01 0.0000000000E+00
4.4444444444E-01 5.5555555556E-01 0.0000000000E+00
7.7777777778E-01 5.5555555556E-01 0.0000000000E+00
1.1111111111E-01 8.8888888889E-01 0.0000000000E+00
4.4444444444E-01 8.8888888889E-01 0.0000000000E+00
7.7777777778E-01 8.8888888889E-01 0.0000000000E+00
1.1111111111E-01 2.2222222222E-01 1.8813077341E-01
4.4444444444E-01 2.2222222222E-01 1.8813077341E-01
7.7777777778E-01 2.2222222222E-01 1.8813077341E-01
1.1111111111E-01 5.5555555556E-01 1.8813077341E-01
4.4444444444E-01 5.5555555556E-01 1.8813077341E-01
7.7777777778E-01 5.5555555556E-01 1.8813077341E-01
1.1111111111E-01 8.8888888889E-01 1.8813077341E-01
4.4444444444E-01 8.8888888889E-01 1.8813077341E-01
7.7777777778E-01 8.8888888889E-01 1.8813077341E-01
2.2222222222E-01 1.1111111111E-01 2.5000000000E-01
5.5555555556E-01 1.1111111111E-01 2.5000000000E-01
8.8888888889E-01 1.1111111111E-01 2.5000000000E-01
2.2222222222E-01 4.4444444444E-01 2.5000000000E-01
5.5555555556E-01 4.4444444444E-01 2.5000000000E-01
8.8888888889E-01 4.4444444444E-01 2.5000000000E-01
2.2222222222E-01 7.7777777778E-01 2.5000000000E-01
5.5555555556E-01 7.7777777778E-01 2.5000000000E-01
8.8888888889E-01 7.7777777778E-01 2.5000000000E-01
2.2222222222E-01 1.1111111111E-01 4.3813077341E-01
5.5555555556E-01 1.1111111111E-01 4.3813077341E-01
8.8888888889E-01 1.1111111111E-01 4.3813077341E-01
2.2222222222E-01 4.4444444444E-01 4.3813077341E-01
5.5555555556E-01 4.4444444444E-01 4.3813077341E-01
8.8888888889E-01 4.4444444444E-01 4.3813077341E-01
2.2222222222E-01 7.7777777778E-01 4.3813077341E-01
5.5555555556E-01 7.7777777778E-01 4.3813077341E-01
8.8888888889E-01 7.7777777778E-01 4.3813077341E-01
1.1111111111E-01 2.2222222222E-01 5.0000000000E-01
4.4444444444E-01 2.2222222222E-01 5.0000000000E-01
7.7777777778E-01 2.2222222222E-01 5.0000000000E-01
1.1111111111E-01 5.5555555556E-01 5.0000000000E-01
4.4444444444E-01 5.5555555556E-01 5.0000000000E-01
7.7777777778E-01 5.5555555556E-01 5.0000000000E-01
1.1111111111E-01 8.8888888889E-01 5.0000000000E-01
4.4444444444E-01 8.8888888889E-01 5.0000000000E-01
7.7777777778E-01 8.8888888889E-01 5.0000000000E-01
1.1111111111E-01 2.2222222222E-01 6.8813077341E-01
4.4444444444E-01 2.2222222222E-01 6.8813077341E-01
7.7777777778E-01 2.2222222222E-01 6.8813077341E-01
1.1111111111E-01 5.5555555556E-01 6.8813077341E-01
4.4444444444E-01 5.5555555556E-01 6.8813077341E-01
7.7777777778E-01 5.5555555556E-01 6.8813077341E-01
1.1111111111E-01 8.8888888889E-01 6.8813077341E-01
4.4444444444E-01 8.8888888889E-01 6.8813077341E-01
7.7777777778E-01 8.8888888889E-01 6.8813077341E-01
2.2222222222E-01 1.1111111111E-01 7.5000000000E-01
5.5555555556E-01 1.1111111111E-01 7.5000000000E-01
8.8888888889E-01 1.1111111111E-01 7.5000000000E-01
2.2222222222E-01 4.4444444444E-01 7.5000000000E-01
5.5555555556E-01 4.4444444444E-01 7.5000000000E-01
8.8888888889E-01 4.4444444444E-01 7.5000000000E-01
2.2222222222E-01 7.7777777778E-01 7.5000000000E-01
5.5555555556E-01 7.7777777778E-01 7.5000000000E-01
8.8888888889E-01 7.7777777778E-01 7.5000000000E-01
2.2222222222E-01 1.1111111111E-01 9.3813077341E-01
5.5555555556E-01 1.1111111111E-01 9.3813077341E-01
8.8888888889E-01 1.1111111111E-01 9.3813077341E-01
2.2222222222E-01 4.4444444444E-01 9.3813077341E-01
5.5555555556E-01 4.4444444444E-01 9.3813077341E-01
8.8888888889E-01 4.4444444444E-01 9.3813077341E-01
2.2222222222E-01 7.7777777778E-01 9.3813077341E-01
5.5555555556E-01 7.7777777778E-01 9.3813077341E-01
8.8888888889E-01 7.7777777778E-01 9.3813077341E-01
znucl 30.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1
==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 18.7200000 0.0000000 0.0000000 G(1)= 0.0534188 0.0308414
0.0000000
R(2)= -9.3600000 16.2119956 0.0000000 G(2)= 0.0000000 0.0616827
0.0000000
R(3)= 0.0000000 0.0000000 20.2400000 G(3)= 0.0000000 0.0000000
0.0494071
Unit cell volume ucvol= 6.1426084E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 90
ecut(hartree)= 20.000 => boxcut(ratio)= 2.12278
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 108 108 120
ecut(hartree)= 40.000 => boxcut(ratio)= 2.02639
--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is zn_ps.abinit.paw
- pspatm: opening atomic psp file zn_ps.abinit.paw
zinc - PAW data extracted from US-psp (D.Vanderbilt) - generated by
USpp2Abinit v2.3.0
30.00000 12.00000 20090106 znucl, zion, pspdat
7 11 2 0 602 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw4
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.01467224
5 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 602 , AA= 0.82625E-04 BB=
0.16949E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 598 , AA= 0.82625E-04 BB=
0.16949E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 643 , AA= 0.82625E-04 BB=
0.16949E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 691 , AA= 0.82625E-04 BB=
0.16949E-01
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 702 , AA= 0.82625E-04 BB=
0.16949E-01
Shapefunction is BESSEL type:
shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Radial grid used for pseudo valence density is grid 5
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is o_ps.abinit.paw
- pspatm: opening atomic psp file o_ps.abinit.paw
oxygen - PAW data extracted from US-psp (D.Vanderbilt) - generated by
USpp2Abinit v2.3.0
8.00000 6.00000 20090106 znucl, zion, pspdat
7 11 1 0 489 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw4
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.11262345
5 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 489 , AA= 0.30984E-03 BB=
0.16949E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 485 , AA= 0.30984E-03 BB=
0.16949E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 506 , AA= 0.30984E-03 BB=
0.16949E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 613 , AA= 0.30984E-03 BB=
0.16949E-01
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 608 , AA= 0.30984E-03 BB=
0.16949E-01
Shapefunction is BESSEL type:
shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Radial grid used for pseudo valence density is grid 5
pspatm: atomic psp has been read and splines computed
6.72705995E+05 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 333 bands with npw= 26213 for ikpt= 1 by node 0
P newkpt: treating 333 bands with npw= 26226 for ikpt= 2 by node 0
P newkpt: treating 333 bands with npw= 26254 for ikpt= 3 by node 1
P newkpt: treating 333 bands with npw= 26259 for ikpt= 4 by node 1
P newkpt: treating 333 bands with npw= 26236 for ikpt= 5 by node 2
P newkpt: treating 333 bands with npw= 26242 for ikpt= 6 by node 2
P newkpt: treating 333 bands with npw= 26234 for ikpt= 7 by node 3
P newkpt: treating 333 bands with npw= 26240 for ikpt= 8 by node 3
setup2: Arith. and geom. avg. npw (full set) are 26241.094 26241.091
ABINIT
Give name for formatted input file:
tpaw_3.in
Give name for formatted output file:
tpaw_3.out
Give root name for generic input files:
tpaw_3i
Give root name for generic output files:
tpaw_3o
Give root name for generic temporary files:
tpaw_3
-P-0000 leave_test : synchronization done...
-P-0001 leave_test : synchronization done...
-P-0002 leave_test : synchronization done...
-P-0003 leave_test : synchronization done...
.Version 5.8.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_intel11.1 computer)
.Copyright (C) 1998-2009 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see
~abinit/doc/developers/contributors.txt .
Please read ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
.Starting date : Mon 21 Sep 2009.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
=== Build Information ===
Version : 5.8.4
Build target : x86_64_linux_intel11.1
Build date : 20090917
=== Compiler Suite ===
C compiler : gnu
CFLAGS : -g -O2
C++ compiler : gnuicpc
CXXFLAGS : -g -O2
Fortran compiler : intel11.1
FCFLAGS : -g
FC_LDFLAGS :
=== Optimizations ===
Debug level : symbols
Optimization level : standard
Architecture : unknown_unknown
=== MPI ===
Parallel build : yes
Parallel I/O : no
MPI CPPFLAGS : -DMPI=1 -DMPI2=1
=== Linear algebra ===
Library type : abinit
Use ScaLAPACK : no
=== Plug-ins ===
BigDFT : yes
ETSF I/O : yes
LibXC : yes
FoX : no
NetCDF : yes
Wannier90 : yes
XMLF90 : no
=== Experimental features ===
Bindings : no
Error handlers : no
Exports : no
GW double-precision : no
Macroave build : yes
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- input file -> tpaw_3.in
- output file -> tpaw_3.out
- root for input files -> tpaw_3i
- root for output files -> tpaw_3o
instrng : 154 lines of input have been read
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is zn_ps.abinit.paw
read the values zionpsp= 12.0 , pspcod= 7 , lmax= 2
3 0. : shape_type,rshape
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 2 , psp file is o_ps.abinit.paw
read the values zionpsp= 6.0 , pspcod= 7 , lmax= 1
3 0. : shape_type,rshape
iofn2 : deduce mpsang = 3, n1xccc = 1.
-P-0000 leave_test : synchronization done...
invars1m : enter jdtset= 1
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 6_3-axis
symplanes : the symmetry operation no. 3 is a tertiary c plane
symaxes : the symmetry operation no. 4 is a 3-axis
symplanes : the symmetry operation no. 5 is a secondary m plane
symplanes : the symmetry operation no. 6 is a secondary m plane
symaxes : the symmetry operation no. 7 is a 2_1-axis
symplanes : the symmetry operation no. 8 is a tertiary c plane
symplanes : the symmetry operation no. 9 is a tertiary c plane
symaxes : the symmetry operation no. 10 is a 6_3-axis
symaxes : the symmetry operation no. 11 is a 3-axis
symplanes : the symmetry operation no. 12 is a secondary m plane
symspgr : spgroup= 186 P6_3 m c (=C6v^4)
getkgrid : length of smallest supercell vector (bohr)= 7.488000E+01
Simple Lattice Grid
symkpt : found identity, with number 1
npfft, npband and npkpt 1 1 4
mpi_enreg%sizecart(1),np_fft 1 1
mpi_enreg%sizecart(2),np_band 1 1
mpi_enreg%sizecart(3),np_kpt 4 4
in initmpi_grid : me_fft, me_band, me_kpt are 0 0
0
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 2 and mkmem = 8, ground state wf handled in
core.
Resetting mkmem to nkpt_me to save memory space.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 2 and mkqmem = 8, ground state wf handled in
core.
Resetting mkqmem to nkpt_me to save memory space.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 2 and mk1mem = 8, ground state wf handled in
core.
Resetting mk1mem to nkpt_me to save memory space.
invars1m : enter jdtset= 2
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 6_3-axis
symplanes : the symmetry operation no. 3 is a tertiary c plane
symaxes : the symmetry operation no. 4 is a 3-axis
symplanes : the symmetry operation no. 5 is a secondary m plane
symplanes : the symmetry operation no. 6 is a secondary m plane
symaxes : the symmetry operation no. 7 is a 2_1-axis
symplanes : the symmetry operation no. 8 is a tertiary c plane
symplanes : the symmetry operation no. 9 is a tertiary c plane
symaxes : the symmetry operation no. 10 is a 6_3-axis
symaxes : the symmetry operation no. 11 is a 3-axis
symplanes : the symmetry operation no. 12 is a secondary m plane
symspgr : spgroup= 186 P6_3 m c (=C6v^4)
getkgrid : length of smallest supercell vector (bohr)= 7.488000E+01
Simple Lattice Grid
symkpt : found identity, with number 1
npfft, npband and npkpt 1 1 4
mpi_enreg%sizecart(1),np_fft 1 1
mpi_enreg%sizecart(2),np_band 1 1
mpi_enreg%sizecart(3),np_kpt 4 4
in initmpi_grid : me_fft, me_band, me_kpt are 0 0
0
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 2 and mkmem = 8, ground state wf handled in
core.
Resetting mkmem to nkpt_me to save memory space.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 2 and mkqmem = 8, ground state wf handled in
core.
Resetting mkqmem to nkpt_me to save memory space.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 2 and mk1mem = 8, ground state wf handled in
core.
Resetting mk1mem to nkpt_me to save memory space.
DATASET 1 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
invars2: take the default value of fband= 1.25000000E-01
getkgrid : length of smallest supercell vector (bohr)= 7.488000E+01
Simple Lattice Grid
symkpt : found identity, with number 1
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
getng is called for the coarse grid:
For input ecut= 2.000000E+01 best grid ngfft= 80 80 90
max ecut= 2.253087E+01
getng: value of mgfft= 90 and nfft= 576000
getng: values of ngfft(4),ngfft(5),ngfft(6) 81 81 90
getmpw: optimal value of mpw= 26259
getng is called for the fine grid:
For input ecut= 4.000000E+01 best grid ngfft= 108 108 120
max ecut= 4.106252E+01
getng: value of mgfft= 120 and nfft= 1399680
getng: values of ngfft(4),ngfft(5),ngfft(6) 109 109 120
getdim_nloc : deduce lmnmax = 18, lnmax = 6,
lmnmaxso= 18, lnmaxso= 6.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 2 iscf = 17 xclevel =
2
lmnmax = 18 lnmax = 6 mband = 333 mffmem =
1
P mgfft = 90 mkmem = 2 mpssoang= 3 mpw =
26259
mqgrid = 3001 natom = 72 nfft = 576000 nkpt =
8
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 12 n1xccc = 1 ntypat = 2 occopt =
1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 120 nfftf = 1399680
================================================================================
P This job should need less than 1200.360 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1067.415 Mbytes ; DEN or POT disk file : 10.681 Mbytes.
================================================================================
Biggest array : cg(disk), with 266.8552 MBytes.
-P-0000 leave_test : synchronization done...
memana : allocated an array of 266.855 Mbytes, for testing purposes.
memana : allocated 1200.360 Mbytes, for testing purposes.
The job will continue.
DATASET 2 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
invars2: take the default value of fband= 1.25000000E-01
getkgrid : length of smallest supercell vector (bohr)= 7.488000E+01
Simple Lattice Grid
symkpt : found identity, with number 1
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
getng is called for the coarse grid:
For input ecut= 2.880000E+01 best grid ngfft= 96 96 100
max ecut= 3.011541E+01
getng: value of mgfft= 100 and nfft= 921600
getng: values of ngfft(4),ngfft(5),ngfft(6) 97 97 100
getmpw: optimal value of mpw= 45391
getng is called for the fine grid:
For input ecut= 5.760000E+01 best grid ngfft= 128 128 144
max ecut= 5.767904E+01
getng: value of mgfft= 144 and nfft= 2359296
getng: values of ngfft(4),ngfft(5),ngfft(6) 129 129 144
getdim_nloc : deduce lmnmax = 18, lnmax = 6,
lmnmaxso= 18, lnmaxso= 6.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 2 iscf = 17 xclevel =
2
lmnmax = 18 lnmax = 6 mband = 333 mffmem =
1
P mgfft = 100 mkmem = 2 mpssoang= 3 mpw =
45391
mqgrid = 3001 natom = 72 nfft = 921600 nkpt =
8
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 12 n1xccc = 1 ntypat = 2 occopt =
1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 144 nfftf = 2359296
================================================================================
P This job should need less than 2006.183 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1845.120 Mbytes ; DEN or POT disk file : 18.002 Mbytes.
================================================================================
Biggest array : cg(disk), with 461.2814 MBytes.
-P-0000 leave_test : synchronization done...
memana : allocated an array of 461.281 Mbytes, for testing purposes.
memana : allocated 2006.183 Mbytes, for testing purposes.
The job will continue.
npband= 0 1
npband= 1 1
npband= 2 1
-outvars: echo values of preprocessed input variables --------
npband= 0 1
npband= 1 1
npband= 2 1
acell 1.8720000000E+01 1.8720000000E+01 2.0240000000E+01 Bohr
amu 6.53900000E+01 1.59994000E+01
diemac 9.00000000E+00
dilatmx1 1.00000000E+00
dilatmx2 1.20000000E+00
ecut 2.00000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
getwfk1 0
getwfk2 -1
getxred1 0
getxred2 -1
ionmov 2
ixc 11
jdtset 1 2
kpt 0.00000000E+00 0.00000000E+00 1.25000000E-01
2.50000000E-01 0.00000000E+00 1.25000000E-01
5.00000000E-01 0.00000000E+00 1.25000000E-01
2.50000000E-01 2.50000000E-01 1.25000000E-01
0.00000000E+00 0.00000000E+00 3.75000000E-01
2.50000000E-01 0.00000000E+00 3.75000000E-01
5.00000000E-01 0.00000000E+00 3.75000000E-01
2.50000000E-01 2.50000000E-01 3.75000000E-01
kptrlen 7.48800000E+01
kptrlatt 4 0 0 0 4 0 0 0 4
P mkmem 2
natom 72
nband 333
ndtset 2
ngfft1 80 80 90
ngfft2 96 96 100
ngfftdg1 108 108 120
ngfftdg2 128 128 144
nkpt 8
nstep 40
nsym 12
ntime1 20
ntime2 24
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
optcell1 0
optcell2 2
pawecutdg 4.00000000E+01 Hartree
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01
spgroup 186
symrel 1 0 0 0 1 0 0 0 1 1 1 0 -1 0 0 0 0 1
0 1 0 1 0 0 0 0 1 0 1 0 -1 -1 0 0 0 1
-1 0 0 1 1 0 0 0 1 1 1 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 1
1 0 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 1
-1 -1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
tolmxf 1.00000000E-06
tolvrs 1.00000000E-18
typat 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 1 1
1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 1 1 1 1
1 1 1 1 1 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 2 2
useylm 1
wtk 0.03125 0.18750 0.09375 0.18750 0.03125 0.18750
0.09375 0.18750
xangst 2.3500188843E-16 1.9064485679E+00 0.0000000000E+00
3.3020657816E+00 1.9064485679E+00 0.0000000000E+00
6.6041315632E+00 1.9064485679E+00 0.0000000000E+00
-1.6510328908E+00 4.7661214197E+00 0.0000000000E+00
1.6510328908E+00 4.7661214197E+00 0.0000000000E+00
4.9530986724E+00 4.7661214197E+00 0.0000000000E+00
-3.3020657816E+00 7.6257942716E+00 0.0000000000E+00
9.4000755373E-16 7.6257942716E+00 0.0000000000E+00
3.3020657816E+00 7.6257942716E+00 0.0000000000E+00
3.5838403912E-16 1.9064485679E+00 2.0149834347E+00
3.3020657816E+00 1.9064485679E+00 2.0149834347E+00
6.6041315632E+00 1.9064485679E+00 2.0149834347E+00
-1.6510328908E+00 4.7661214197E+00 2.0149834347E+00
1.6510328908E+00 4.7661214197E+00 2.0149834347E+00
4.9530986724E+00 4.7661214197E+00 2.0149834347E+00
-3.3020657816E+00 7.6257942716E+00 2.0149834347E+00
1.0633897044E-15 7.6257942716E+00 2.0149834347E+00
3.3020657816E+00 7.6257942716E+00 2.0149834347E+00
1.6510328908E+00 9.5322428394E-01 2.6776366755E+00
4.9530986724E+00 9.5322428394E-01 2.6776366755E+00
8.2551644540E+00 9.5322428394E-01 2.6776366755E+00
6.3396173606E-16 3.8128971358E+00 2.6776366755E+00
3.3020657816E+00 3.8128971358E+00 2.6776366755E+00
6.6041315632E+00 3.8128971358E+00 2.6776366755E+00
-1.6510328908E+00 6.6725699876E+00 2.6776366755E+00
1.6510328908E+00 6.6725699876E+00 2.6776366755E+00
4.9530986724E+00 6.6725699876E+00 2.6776366755E+00
1.6510328908E+00 9.5322428394E-01 4.6926201102E+00
4.9530986724E+00 9.5322428394E-01 4.6926201102E+00
8.2551644540E+00 9.5322428394E-01 4.6926201102E+00
7.5734388674E-16 3.8128971358E+00 4.6926201102E+00
3.3020657816E+00 3.8128971358E+00 4.6926201102E+00
6.6041315632E+00 3.8128971358E+00 4.6926201102E+00
-1.6510328908E+00 6.6725699876E+00 4.6926201102E+00
1.6510328908E+00 6.6725699876E+00 4.6926201102E+00
4.9530986724E+00 6.6725699876E+00 4.6926201102E+00
3.2791591839E-16 1.9064485679E+00 5.3552733509E+00
3.3020657816E+00 1.9064485679E+00 5.3552733509E+00
6.6041315632E+00 1.9064485679E+00 5.3552733509E+00
-1.6510328908E+00 4.7661214197E+00 5.3552733509E+00
1.6510328908E+00 4.7661214197E+00 5.3552733509E+00
4.9530986724E+00 4.7661214197E+00 5.3552733509E+00
-3.3020657816E+00 7.6257942716E+00 5.3552733509E+00
1.2679234721E-15 7.6257942716E+00 5.3552733509E+00
3.3020657816E+00 7.6257942716E+00 5.3552733509E+00
4.5129806907E-16 1.9064485679E+00 7.3702567856E+00
3.3020657816E+00 1.9064485679E+00 7.3702567856E+00
6.6041315632E+00 1.9064485679E+00 7.3702567856E+00
-1.6510328908E+00 4.7661214197E+00 7.3702567856E+00
1.6510328908E+00 4.7661214197E+00 7.3702567856E+00
4.9530986724E+00 4.7661214197E+00 7.3702567856E+00
-3.3020657816E+00 7.6257942716E+00 7.3702567856E+00
1.3913056228E-15 7.6257942716E+00 7.3702567856E+00
3.3020657816E+00 7.6257942716E+00 7.3702567856E+00
1.6510328908E+00 9.5322428394E-01 8.0329100264E+00
4.9530986724E+00 9.5322428394E-01 8.0329100264E+00
8.2551644540E+00 9.5322428394E-01 8.0329100264E+00
4.9187387758E-16 3.8128971358E+00 8.0329100264E+00
3.3020657816E+00 3.8128971358E+00 8.0329100264E+00
6.6041315632E+00 3.8128971358E+00 8.0329100264E+00
-1.6510328908E+00 6.6725699876E+00 8.0329100264E+00
1.6510328908E+00 6.6725699876E+00 8.0329100264E+00
4.9530986724E+00 6.6725699876E+00 8.0329100264E+00
1.6510328908E+00 9.5322428394E-01 1.0047893461E+01
4.9530986724E+00 9.5322428394E-01 1.0047893461E+01
8.2551644540E+00 9.5322428394E-01 1.0047893461E+01
1.0852598051E-15 3.8128971358E+00 1.0047893461E+01
3.3020657816E+00 3.8128971358E+00 1.0047893461E+01
6.6041315632E+00 3.8128971358E+00 1.0047893461E+01
-1.6510328908E+00 6.6725699876E+00 1.0047893461E+01
1.6510328908E+00 6.6725699876E+00 1.0047893461E+01
4.9530986724E+00 6.6725699876E+00 1.0047893461E+01
xcart 4.4408920985E-16 3.6026656797E+00 0.0000000000E+00
6.2400000000E+00 3.6026656797E+00 0.0000000000E+00
1.2480000000E+01 3.6026656797E+00 0.0000000000E+00
-3.1200000000E+00 9.0066641994E+00 0.0000000000E+00
3.1200000000E+00 9.0066641994E+00 0.0000000000E+00
9.3600000000E+00 9.0066641994E+00 0.0000000000E+00
-6.2400000000E+00 1.4410662719E+01 0.0000000000E+00
1.7763568394E-15 1.4410662719E+01 0.0000000000E+00
6.2400000000E+00 1.4410662719E+01 0.0000000000E+00
6.7724768433E-16 3.6026656797E+00 3.8077668539E+00
6.2400000000E+00 3.6026656797E+00 3.8077668539E+00
1.2480000000E+01 3.6026656797E+00 3.8077668539E+00
-3.1200000000E+00 9.0066641994E+00 3.8077668539E+00
3.1200000000E+00 9.0066641994E+00 3.8077668539E+00
9.3600000000E+00 9.0066641994E+00 3.8077668539E+00
-6.2400000000E+00 1.4410662719E+01 3.8077668539E+00
2.0095153139E-15 1.4410662719E+01 3.8077668539E+00
6.2400000000E+00 1.4410662719E+01 3.8077668539E+00
3.1200000000E+00 1.8013328399E+00 5.0600000000E+00
9.3600000000E+00 1.8013328399E+00 5.0600000000E+00
1.5600000000E+01 1.8013328399E+00 5.0600000000E+00
1.1980140599E-15 7.2053313595E+00 5.0600000000E+00
6.2400000000E+00 7.2053313595E+00 5.0600000000E+00
1.2480000000E+01 7.2053313595E+00 5.0600000000E+00
-3.1200000000E+00 1.2609329879E+01 5.0600000000E+00
3.1200000000E+00 1.2609329879E+01 5.0600000000E+00
9.3600000000E+00 1.2609329879E+01 5.0600000000E+00
3.1200000000E+00 1.8013328399E+00 8.8677668539E+00
9.3600000000E+00 1.8013328399E+00 8.8677668539E+00
1.5600000000E+01 1.8013328399E+00 8.8677668539E+00
1.4311725344E-15 7.2053313595E+00 8.8677668539E+00
6.2400000000E+00 7.2053313595E+00 8.8677668539E+00
1.2480000000E+01 7.2053313595E+00 8.8677668539E+00
-3.1200000000E+00 1.2609329879E+01 8.8677668539E+00
3.1200000000E+00 1.2609329879E+01 8.8677668539E+00
9.3600000000E+00 1.2609329879E+01 8.8677668539E+00
6.1967128037E-16 3.6026656797E+00 1.0120000000E+01
6.2400000000E+00 3.6026656797E+00 1.0120000000E+01
1.2480000000E+01 3.6026656797E+00 1.0120000000E+01
-3.1200000000E+00 9.0066641994E+00 1.0120000000E+01
3.1200000000E+00 9.0066641994E+00 1.0120000000E+01
9.3600000000E+00 9.0066641994E+00 1.0120000000E+01
-6.2400000000E+00 1.4410662719E+01 1.0120000000E+01
2.3960281198E-15 1.4410662719E+01 1.0120000000E+01
6.2400000000E+00 1.4410662719E+01 1.0120000000E+01
8.5282975485E-16 3.6026656797E+00 1.3927766854E+01
6.2400000000E+00 3.6026656797E+00 1.3927766854E+01
1.2480000000E+01 3.6026656797E+00 1.3927766854E+01
-3.1200000000E+00 9.0066641994E+00 1.3927766854E+01
3.1200000000E+00 9.0066641994E+00 1.3927766854E+01
9.3600000000E+00 9.0066641994E+00 1.3927766854E+01
-6.2400000000E+00 1.4410662719E+01 1.3927766854E+01
2.6291865942E-15 1.4410662719E+01 1.3927766854E+01
6.2400000000E+00 1.4410662719E+01 1.3927766854E+01
3.1200000000E+00 1.8013328399E+00 1.5180000000E+01
9.3600000000E+00 1.8013328399E+00 1.5180000000E+01
1.5600000000E+01 1.8013328399E+00 1.5180000000E+01
9.2950692055E-16 7.2053313595E+00 1.5180000000E+01
6.2400000000E+00 7.2053313595E+00 1.5180000000E+01
1.2480000000E+01 7.2053313595E+00 1.5180000000E+01
-3.1200000000E+00 1.2609329879E+01 1.5180000000E+01
3.1200000000E+00 1.2609329879E+01 1.5180000000E+01
9.3600000000E+00 1.2609329879E+01 1.5180000000E+01
3.1200000000E+00 1.8013328399E+00 1.8987766854E+01
9.3600000000E+00 1.8013328399E+00 1.8987766854E+01
1.5600000000E+01 1.8013328399E+00 1.8987766854E+01
2.0508438147E-15 7.2053313595E+00 1.8987766854E+01
6.2400000000E+00 7.2053313595E+00 1.8987766854E+01
1.2480000000E+01 7.2053313595E+00 1.8987766854E+01
-3.1200000000E+00 1.2609329879E+01 1.8987766854E+01
3.1200000000E+00 1.2609329879E+01 1.8987766854E+01
9.3600000000E+00 1.2609329879E+01 1.8987766854E+01
xred 1.1111111111E-01 2.2222222222E-01 0.0000000000E+00
4.4444444444E-01 2.2222222222E-01 0.0000000000E+00
7.7777777778E-01 2.2222222222E-01 0.0000000000E+00
1.1111111111E-01 5.5555555556E-01 0.0000000000E+00
4.4444444444E-01 5.5555555556E-01 0.0000000000E+00
7.7777777778E-01 5.5555555556E-01 0.0000000000E+00
1.1111111111E-01 8.8888888889E-01 0.0000000000E+00
4.4444444444E-01 8.8888888889E-01 0.0000000000E+00
7.7777777778E-01 8.8888888889E-01 0.0000000000E+00
1.1111111111E-01 2.2222222222E-01 1.8813077341E-01
4.4444444444E-01 2.2222222222E-01 1.8813077341E-01
7.7777777778E-01 2.2222222222E-01 1.8813077341E-01
1.1111111111E-01 5.5555555556E-01 1.8813077341E-01
4.4444444444E-01 5.5555555556E-01 1.8813077341E-01
7.7777777778E-01 5.5555555556E-01 1.8813077341E-01
1.1111111111E-01 8.8888888889E-01 1.8813077341E-01
4.4444444444E-01 8.8888888889E-01 1.8813077341E-01
7.7777777778E-01 8.8888888889E-01 1.8813077341E-01
2.2222222222E-01 1.1111111111E-01 2.5000000000E-01
5.5555555556E-01 1.1111111111E-01 2.5000000000E-01
8.8888888889E-01 1.1111111111E-01 2.5000000000E-01
2.2222222222E-01 4.4444444444E-01 2.5000000000E-01
5.5555555556E-01 4.4444444444E-01 2.5000000000E-01
8.8888888889E-01 4.4444444444E-01 2.5000000000E-01
2.2222222222E-01 7.7777777778E-01 2.5000000000E-01
5.5555555556E-01 7.7777777778E-01 2.5000000000E-01
8.8888888889E-01 7.7777777778E-01 2.5000000000E-01
2.2222222222E-01 1.1111111111E-01 4.3813077341E-01
5.5555555556E-01 1.1111111111E-01 4.3813077341E-01
8.8888888889E-01 1.1111111111E-01 4.3813077341E-01
2.2222222222E-01 4.4444444444E-01 4.3813077341E-01
5.5555555556E-01 4.4444444444E-01 4.3813077341E-01
8.8888888889E-01 4.4444444444E-01 4.3813077341E-01
2.2222222222E-01 7.7777777778E-01 4.3813077341E-01
5.5555555556E-01 7.7777777778E-01 4.3813077341E-01
8.8888888889E-01 7.7777777778E-01 4.3813077341E-01
1.1111111111E-01 2.2222222222E-01 5.0000000000E-01
4.4444444444E-01 2.2222222222E-01 5.0000000000E-01
7.7777777778E-01 2.2222222222E-01 5.0000000000E-01
1.1111111111E-01 5.5555555556E-01 5.0000000000E-01
4.4444444444E-01 5.5555555556E-01 5.0000000000E-01
7.7777777778E-01 5.5555555556E-01 5.0000000000E-01
1.1111111111E-01 8.8888888889E-01 5.0000000000E-01
4.4444444444E-01 8.8888888889E-01 5.0000000000E-01
7.7777777778E-01 8.8888888889E-01 5.0000000000E-01
1.1111111111E-01 2.2222222222E-01 6.8813077341E-01
4.4444444444E-01 2.2222222222E-01 6.8813077341E-01
7.7777777778E-01 2.2222222222E-01 6.8813077341E-01
1.1111111111E-01 5.5555555556E-01 6.8813077341E-01
4.4444444444E-01 5.5555555556E-01 6.8813077341E-01
7.7777777778E-01 5.5555555556E-01 6.8813077341E-01
1.1111111111E-01 8.8888888889E-01 6.8813077341E-01
4.4444444444E-01 8.8888888889E-01 6.8813077341E-01
7.7777777778E-01 8.8888888889E-01 6.8813077341E-01
2.2222222222E-01 1.1111111111E-01 7.5000000000E-01
5.5555555556E-01 1.1111111111E-01 7.5000000000E-01
8.8888888889E-01 1.1111111111E-01 7.5000000000E-01
2.2222222222E-01 4.4444444444E-01 7.5000000000E-01
5.5555555556E-01 4.4444444444E-01 7.5000000000E-01
8.8888888889E-01 4.4444444444E-01 7.5000000000E-01
2.2222222222E-01 7.7777777778E-01 7.5000000000E-01
5.5555555556E-01 7.7777777778E-01 7.5000000000E-01
8.8888888889E-01 7.7777777778E-01 7.5000000000E-01
2.2222222222E-01 1.1111111111E-01 9.3813077341E-01
5.5555555556E-01 1.1111111111E-01 9.3813077341E-01
8.8888888889E-01 1.1111111111E-01 9.3813077341E-01
2.2222222222E-01 4.4444444444E-01 9.3813077341E-01
5.5555555556E-01 4.4444444444E-01 9.3813077341E-01
8.8888888889E-01 4.4444444444E-01 9.3813077341E-01
2.2222222222E-01 7.7777777778E-01 9.3813077341E-01
5.5555555556E-01 7.7777777778E-01 9.3813077341E-01
8.8888888889E-01 7.7777777778E-01 9.3813077341E-01
znucl 30.00000 8.00000
================================================================================
-P-0000 leave_test : synchronization done...
chkinp: machine precision is 2.2204460492503131E-16
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
-P-0000
-P-0000
================================================================================
-P-0000 == DATASET 1
==================================================================
-P-0000
dtsetcopy : copying area algalch the actual size ( 2) of the index (
1) differs from its standard size ( 0)
dtsetcopy : copying area kberry the actual size ( 20) of the index (
2) differs from its standard size ( 1)
dtsetcopy : copying area nband the actual size ( 8) of the index (
1) differs from its standard size ( 1)
dtsetcopy : copying area mixalch the actual size ( 2) of the index (
1) differs from its standard size ( 0)
dtsetcopy : copying area mixalch the actual size ( 2) of the index (
2) differs from its standard size ( 0)
dtsetcopy : copying area occ_orig the actual size ( 3528) of the index (
1) differs from its standard size ( 2664)
dtsetcopy : copying area shiftk the actual size ( 8) of the index (
2) differs from its standard size ( 1)
getdim_nloc : deduce lmnmax = 18, lnmax = 6,
lmnmaxso= 18, lnmaxso= 6.
Unit cell volume ucvol= 6.1426084E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 90
ecut(hartree)= 20.000 => boxcut(ratio)= 2.12278
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 108 108 120
ecut(hartree)= 40.000 => boxcut(ratio)= 2.02639
-P-0000 leave_test : synchronization done...
kpgio: loop on k-points done in parallel
-P-0000 leave_test : synchronization done...
- pspatm: opening atomic psp file zn_ps.abinit.paw
zinc - PAW data extracted from US-psp (D.Vanderbilt) - generated by
USpp2Abinit v2.3.0
30.00000 12.00000 20090106 znucl, zion, pspdat
7 11 2 0 602 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw4
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.01467224
5 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 602 , AA= 0.82625E-04 BB=
0.16949E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 598 , AA= 0.82625E-04 BB=
0.16949E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 643 , AA= 0.82625E-04 BB=
0.16949E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 691 , AA= 0.82625E-04 BB=
0.16949E-01
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 702 , AA= 0.82625E-04 BB=
0.16949E-01
Shapefunction is BESSEL type:
shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Radial grid used for pseudo valence density is grid 5
pspatm: atomic psp has been read and splines computed
- pspatm: opening atomic psp file o_ps.abinit.paw
oxygen - PAW data extracted from US-psp (D.Vanderbilt) - generated by
USpp2Abinit v2.3.0
8.00000 6.00000 20090106 znucl, zion, pspdat
7 11 1 0 489 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw4
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.11262345
5 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 489 , AA= 0.30984E-03 BB=
0.16949E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 485 , AA= 0.30984E-03 BB=
0.16949E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 506 , AA= 0.30984E-03 BB=
0.16949E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 613 , AA= 0.30984E-03 BB=
0.16949E-01
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 608 , AA= 0.30984E-03 BB=
0.16949E-01
Shapefunction is BESSEL type:
shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Radial grid used for pseudo valence density is grid 5
pspatm: atomic psp has been read and splines computed
6.72705995E+05 ecore*ucvol(ha*bohr**3)
-P-0000 wfconv: 333 bands initialized randomly with npw= 26213, for ikpt=
1
-P-0000 wfconv: 333 bands initialized randomly with npw= 26226, for ikpt=
2
-P-0000 leave_test : synchronization done...
newkpt: loop on k-points done in parallel
pareigocc : MPI_ALLREDUCE
setup2: Arith. and geom. avg. npw (full set) are 26241.094 26241.091
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 1 of typat 1
gives tratom= 2.2222E-01 1.1111E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 37
This indicates that when symatm attempts to find atoms symmetrically
related to a given atom, the nearest candidate is further away than some
tolerance. Should check atomic coordinates and symmetry group input data.
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 2 of typat 1
gives tratom= 2.2222E-01 -2.2222E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 43
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 3 of typat 1
gives tratom= 2.2222E-01 -5.5556E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 40
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 4 of typat 1
gives tratom= 5.5556E-01 4.4444E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 41
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 5 of typat 1
gives tratom= 5.5556E-01 1.1111E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 38
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 6 of typat 1
gives tratom= 5.5556E-01 -2.2222E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 44
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 7 of typat 1
gives tratom= 8.8889E-01 7.7778E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 45
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 8 of typat 1
gives tratom= 8.8889E-01 4.4444E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 42
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 9 of typat 1
gives tratom= 8.8889E-01 1.1111E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 39
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 10 of typat 2
gives tratom= 2.2222E-01 1.1111E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 46
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 11 of typat 2
gives tratom= 2.2222E-01 -2.2222E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 52
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 12 of typat 2
gives tratom= 2.2222E-01 -5.5556E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 49
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 13 of typat 2
gives tratom= 5.5556E-01 4.4444E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 50
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 14 of typat 2
gives tratom= 5.5556E-01 1.1111E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 47
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 15 of typat 2
gives tratom= 5.5556E-01 -2.2222E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 53
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 16 of typat 2
gives tratom= 8.8889E-01 7.7778E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 54
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 17 of typat 2
gives tratom= 8.8889E-01 4.4444E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 51
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 18 of typat 2
gives tratom= 8.8889E-01 1.1111E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 48
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 19 of typat 1
gives tratom= 1.1111E-01 -1.1111E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 61
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 20 of typat 1
gives tratom= 1.1111E-01 -4.4444E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 58
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 21 of typat 1
gives tratom= 1.1111E-01 -7.7778E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 55
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 22 of typat 1
gives tratom= 4.4444E-01 2.2222E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 56
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 23 of typat 1
gives tratom= 4.4444E-01 -1.1111E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 62
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 24 of typat 1
gives tratom= 4.4444E-01 -4.4444E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 59
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 25 of typat 1
gives tratom= 7.7778E-01 5.5556E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 60
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 26 of typat 1
gives tratom= 7.7778E-01 2.2222E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 57
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 27 of typat 1
gives tratom= 7.7778E-01 -1.1111E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 63
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 28 of typat 2
gives tratom= 1.1111E-01 -1.1111E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 70
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 29 of typat 2
gives tratom= 1.1111E-01 -4.4444E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 67
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 30 of typat 2
gives tratom= 1.1111E-01 -7.7778E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 64
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 31 of typat 2
gives tratom= 4.4444E-01 2.2222E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 65
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 32 of typat 2
gives tratom= 4.4444E-01 -1.1111E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 71
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 33 of typat 2
gives tratom= 4.4444E-01 -4.4444E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 68
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 34 of typat 2
gives tratom= 7.7778E-01 5.5556E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 69
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 35 of typat 2
gives tratom= 7.7778E-01 2.2222E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 66
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 36 of typat 2
gives tratom= 7.7778E-01 -1.1111E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 72
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 37 of typat 1
gives tratom= 2.2222E-01 1.1111E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 1
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 38 of typat 1
gives tratom= 2.2222E-01 -2.2222E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 7
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 39 of typat 1
gives tratom= 2.2222E-01 -5.5556E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 4
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 40 of typat 1
gives tratom= 5.5556E-01 4.4444E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 5
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 41 of typat 1
gives tratom= 5.5556E-01 1.1111E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 2
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 42 of typat 1
gives tratom= 5.5556E-01 -2.2222E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 8
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 43 of typat 1
gives tratom= 8.8889E-01 7.7778E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 9
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 44 of typat 1
gives tratom= 8.8889E-01 4.4444E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 6
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 45 of typat 1
gives tratom= 8.8889E-01 1.1111E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 3
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 46 of typat 2
gives tratom= 2.2222E-01 1.1111E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 10
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 47 of typat 2
gives tratom= 2.2222E-01 -2.2222E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 16
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 48 of typat 2
gives tratom= 2.2222E-01 -5.5556E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 13
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 49 of typat 2
gives tratom= 5.5556E-01 4.4444E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 14
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 50 of typat 2
gives tratom= 5.5556E-01 1.1111E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 11
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 51 of typat 2
gives tratom= 5.5556E-01 -2.2222E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 17
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 52 of typat 2
gives tratom= 8.8889E-01 7.7778E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 18
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 53 of typat 2
gives tratom= 8.8889E-01 4.4444E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 15
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 54 of typat 2
gives tratom= 8.8889E-01 1.1111E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 12
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 55 of typat 1
gives tratom= 1.1111E-01 -1.1111E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 25
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 56 of typat 1
gives tratom= 1.1111E-01 -4.4444E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 22
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 57 of typat 1
gives tratom= 1.1111E-01 -7.7778E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 19
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 58 of typat 1
gives tratom= 4.4444E-01 2.2222E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 20
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 59 of typat 1
gives tratom= 4.4444E-01 -1.1111E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 26
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 60 of typat 1
gives tratom= 4.4444E-01 -4.4444E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 23
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 61 of typat 1
gives tratom= 7.7778E-01 5.5556E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 24
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 62 of typat 1
gives tratom= 7.7778E-01 2.2222E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 21
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 63 of typat 1
gives tratom= 7.7778E-01 -1.1111E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 27
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 64 of typat 2
gives tratom= 1.1111E-01 -1.1111E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 34
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 65 of typat 2
gives tratom= 1.1111E-01 -4.4444E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 31
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 66 of typat 2
gives tratom= 1.1111E-01 -7.7778E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 28
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 67 of typat 2
gives tratom= 4.4444E-01 2.2222E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 29
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 68 of typat 2
gives tratom= 4.4444E-01 -1.1111E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 35
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 69 of typat 2
gives tratom= 4.4444E-01 -4.4444E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 32
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 70 of typat 2
gives tratom= 7.7778E-01 5.5556E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 33
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 71 of typat 2
gives tratom= 7.7778E-01 2.2222E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 30
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 72 of typat 2
gives tratom= 7.7778E-01 -1.1111E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 36
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 1 of typat 1
gives tratom= 2.2222E-01 1.1111E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 37
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 2 of typat 1
gives tratom= 2.2222E-01 4.4444E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 40
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 3 of typat 1
gives tratom= 2.2222E-01 7.7778E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 43
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 4 of typat 1
gives tratom= 5.5556E-01 1.1111E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 38
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 5 of typat 1
gives tratom= 5.5556E-01 4.4444E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 41
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 6 of typat 1
gives tratom= 5.5556E-01 7.7778E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 44
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 7 of typat 1
gives tratom= 8.8889E-01 1.1111E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 39
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 8 of typat 1
gives tratom= 8.8889E-01 4.4444E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 42
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 9 of typat 1
gives tratom= 8.8889E-01 7.7778E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 45
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 10 of typat 2
gives tratom= 2.2222E-01 1.1111E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 46
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 11 of typat 2
gives tratom= 2.2222E-01 4.4444E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 49
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 12 of typat 2
gives tratom= 2.2222E-01 7.7778E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 52
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 13 of typat 2
gives tratom= 5.5556E-01 1.1111E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 47
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 14 of typat 2
gives tratom= 5.5556E-01 4.4444E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 50
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 15 of typat 2
gives tratom= 5.5556E-01 7.7778E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 53
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 16 of typat 2
gives tratom= 8.8889E-01 1.1111E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 48
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 17 of typat 2
gives tratom= 8.8889E-01 4.4444E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 51
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 18 of typat 2
gives tratom= 8.8889E-01 7.7778E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 54
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 19 of typat 1
gives tratom= 1.1111E-01 2.2222E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 55
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 20 of typat 1
gives tratom= 1.1111E-01 5.5556E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 58
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 21 of typat 1
gives tratom= 1.1111E-01 8.8889E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 61
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 22 of typat 1
gives tratom= 4.4444E-01 2.2222E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 56
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 23 of typat 1
gives tratom= 4.4444E-01 5.5556E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 59
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 24 of typat 1
gives tratom= 4.4444E-01 8.8889E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 62
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 25 of typat 1
gives tratom= 7.7778E-01 2.2222E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 57
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 26 of typat 1
gives tratom= 7.7778E-01 5.5556E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 60
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 27 of typat 1
gives tratom= 7.7778E-01 8.8889E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 63
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 28 of typat 2
gives tratom= 1.1111E-01 2.2222E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 64
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 29 of typat 2
gives tratom= 1.1111E-01 5.5556E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 67
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 30 of typat 2
gives tratom= 1.1111E-01 8.8889E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 70
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 31 of typat 2
gives tratom= 4.4444E-01 2.2222E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 65
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 32 of typat 2
gives tratom= 4.4444E-01 5.5556E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 68
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 33 of typat 2
gives tratom= 4.4444E-01 8.8889E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 71
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 34 of typat 2
gives tratom= 7.7778E-01 2.2222E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 66
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 35 of typat 2
gives tratom= 7.7778E-01 5.5556E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 69
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 36 of typat 2
gives tratom= 7.7778E-01 8.8889E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 72
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 37 of typat 1
gives tratom= 2.2222E-01 1.1111E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 1
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 38 of typat 1
gives tratom= 2.2222E-01 4.4444E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 4
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 39 of typat 1
gives tratom= 2.2222E-01 7.7778E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 7
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 40 of typat 1
gives tratom= 5.5556E-01 1.1111E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 2
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 41 of typat 1
gives tratom= 5.5556E-01 4.4444E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 5
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 42 of typat 1
gives tratom= 5.5556E-01 7.7778E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 8
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 43 of typat 1
gives tratom= 8.8889E-01 1.1111E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 3
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 44 of typat 1
gives tratom= 8.8889E-01 4.4444E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 6
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 45 of typat 1
gives tratom= 8.8889E-01 7.7778E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 9
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 46 of typat 2
gives tratom= 2.2222E-01 1.1111E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 10
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 47 of typat 2
gives tratom= 2.2222E-01 4.4444E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 13
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 48 of typat 2
gives tratom= 2.2222E-01 7.7778E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 16
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 49 of typat 2
gives tratom= 5.5556E-01 1.1111E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 11
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 50 of typat 2
gives tratom= 5.5556E-01 4.4444E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 14
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 51 of typat 2
gives tratom= 5.5556E-01 7.7778E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 17
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 52 of typat 2
gives tratom= 8.8889E-01 1.1111E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 12
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 53 of typat 2
gives tratom= 8.8889E-01 4.4444E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 15
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 54 of typat 2
gives tratom= 8.8889E-01 7.7778E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 18
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 55 of typat 1
gives tratom= 1.1111E-01 2.2222E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 19
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 56 of typat 1
gives tratom= 1.1111E-01 5.5556E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 22
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 57 of typat 1
gives tratom= 1.1111E-01 8.8889E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 25
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 58 of typat 1
gives tratom= 4.4444E-01 2.2222E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 20
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 59 of typat 1
gives tratom= 4.4444E-01 5.5556E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 23
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 60 of typat 1
gives tratom= 4.4444E-01 8.8889E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 26
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 61 of typat 1
gives tratom= 7.7778E-01 2.2222E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 21
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 62 of typat 1
gives tratom= 7.7778E-01 5.5556E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 24
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 63 of typat 1
gives tratom= 7.7778E-01 8.8889E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 27
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 64 of typat 2
gives tratom= 1.1111E-01 2.2222E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 28
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 65 of typat 2
gives tratom= 1.1111E-01 5.5556E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 31
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 66 of typat 2
gives tratom= 1.1111E-01 8.8889E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 34
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 67 of typat 2
gives tratom= 4.4444E-01 2.2222E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 29
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 68 of typat 2
gives tratom= 4.4444E-01 5.5556E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 32
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 69 of typat 2
gives tratom= 4.4444E-01 8.8889E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 35
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 70 of typat 2
gives tratom= 7.7778E-01 2.2222E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 30
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 71 of typat 2
gives tratom= 7.7778E-01 5.5556E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 33
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 72 of typat 2
gives tratom= 7.7778E-01 8.8889E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 36
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 1 of typat 1
gives tratom= -1.1111E-01 -2.2222E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 45
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 2 of typat 1
gives tratom= -4.4444E-01 -2.2222E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 44
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 3 of typat 1
gives tratom= -7.7778E-01 -2.2222E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 43
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 4 of typat 1
gives tratom= -1.1111E-01 -5.5556E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 42
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 5 of typat 1
gives tratom= -4.4444E-01 -5.5556E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 41
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 6 of typat 1
gives tratom= -7.7778E-01 -5.5556E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 40
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 7 of typat 1
gives tratom= -1.1111E-01 -8.8889E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 39
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 8 of typat 1
gives tratom= -4.4444E-01 -8.8889E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 38
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 9 of typat 1
gives tratom= -7.7778E-01 -8.8889E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 37
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 10 of typat 2
gives tratom= -1.1111E-01 -2.2222E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 54
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 11 of typat 2
gives tratom= -4.4444E-01 -2.2222E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 53
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 12 of typat 2
gives tratom= -7.7778E-01 -2.2222E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 52
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 13 of typat 2
gives tratom= -1.1111E-01 -5.5556E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 51
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 14 of typat 2
gives tratom= -4.4444E-01 -5.5556E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 50
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 15 of typat 2
gives tratom= -7.7778E-01 -5.5556E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 49
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 16 of typat 2
gives tratom= -1.1111E-01 -8.8889E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 48
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 17 of typat 2
gives tratom= -4.4444E-01 -8.8889E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 47
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 18 of typat 2
gives tratom= -7.7778E-01 -8.8889E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 46
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 19 of typat 1
gives tratom= -2.2222E-01 -1.1111E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 63
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 20 of typat 1
gives tratom= -5.5556E-01 -1.1111E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 62
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 21 of typat 1
gives tratom= -8.8889E-01 -1.1111E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 61
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 22 of typat 1
gives tratom= -2.2222E-01 -4.4444E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 60
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 23 of typat 1
gives tratom= -5.5556E-01 -4.4444E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 59
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 24 of typat 1
gives tratom= -8.8889E-01 -4.4444E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 58
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 25 of typat 1
gives tratom= -2.2222E-01 -7.7778E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 57
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 26 of typat 1
gives tratom= -5.5556E-01 -7.7778E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 56
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 27 of typat 1
gives tratom= -8.8889E-01 -7.7778E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 55
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 28 of typat 2
gives tratom= -2.2222E-01 -1.1111E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 72
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 29 of typat 2
gives tratom= -5.5556E-01 -1.1111E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 71
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 30 of typat 2
gives tratom= -8.8889E-01 -1.1111E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 70
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 31 of typat 2
gives tratom= -2.2222E-01 -4.4444E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 69
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 32 of typat 2
gives tratom= -5.5556E-01 -4.4444E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 68
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 33 of typat 2
gives tratom= -8.8889E-01 -4.4444E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 67
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 34 of typat 2
gives tratom= -2.2222E-01 -7.7778E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 66
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 35 of typat 2
gives tratom= -5.5556E-01 -7.7778E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 65
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 36 of typat 2
gives tratom= -8.8889E-01 -7.7778E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 64
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 37 of typat 1
gives tratom= -1.1111E-01 -2.2222E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 9
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 38 of typat 1
gives tratom= -4.4444E-01 -2.2222E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 8
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 39 of typat 1
gives tratom= -7.7778E-01 -2.2222E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 7
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 40 of typat 1
gives tratom= -1.1111E-01 -5.5556E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 6
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 41 of typat 1
gives tratom= -4.4444E-01 -5.5556E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 5
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 42 of typat 1
gives tratom= -7.7778E-01 -5.5556E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 4
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 43 of typat 1
gives tratom= -1.1111E-01 -8.8889E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 3
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 44 of typat 1
gives tratom= -4.4444E-01 -8.8889E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 2
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 45 of typat 1
gives tratom= -7.7778E-01 -8.8889E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 1
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 46 of typat 2
gives tratom= -1.1111E-01 -2.2222E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 18
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 47 of typat 2
gives tratom= -4.4444E-01 -2.2222E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 17
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 48 of typat 2
gives tratom= -7.7778E-01 -2.2222E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 16
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 49 of typat 2
gives tratom= -1.1111E-01 -5.5556E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 15
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 50 of typat 2
gives tratom= -4.4444E-01 -5.5556E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 14
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 51 of typat 2
gives tratom= -7.7778E-01 -5.5556E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 13
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 52 of typat 2
gives tratom= -1.1111E-01 -8.8889E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 12
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 53 of typat 2
gives tratom= -4.4444E-01 -8.8889E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 11
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 54 of typat 2
gives tratom= -7.7778E-01 -8.8889E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 10
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 55 of typat 1
gives tratom= -2.2222E-01 -1.1111E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 27
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 56 of typat 1
gives tratom= -5.5556E-01 -1.1111E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 26
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 57 of typat 1
gives tratom= -8.8889E-01 -1.1111E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 25
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 58 of typat 1
gives tratom= -2.2222E-01 -4.4444E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 24
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 59 of typat 1
gives tratom= -5.5556E-01 -4.4444E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 23
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 60 of typat 1
gives tratom= -8.8889E-01 -4.4444E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 22
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 61 of typat 1
gives tratom= -2.2222E-01 -7.7778E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 21
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 62 of typat 1
gives tratom= -5.5556E-01 -7.7778E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 20
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 63 of typat 1
gives tratom= -8.8889E-01 -7.7778E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 19
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 64 of typat 2
gives tratom= -2.2222E-01 -1.1111E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 36
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 65 of typat 2
gives tratom= -5.5556E-01 -1.1111E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 35
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 66 of typat 2
gives tratom= -8.8889E-01 -1.1111E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 34
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 67 of typat 2
gives tratom= -2.2222E-01 -4.4444E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 33
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 68 of typat 2
gives tratom= -5.5556E-01 -4.4444E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 32
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 69 of typat 2
gives tratom= -8.8889E-01 -4.4444E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 31
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 70 of typat 2
gives tratom= -2.2222E-01 -7.7778E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 30
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 71 of typat 2
gives tratom= -5.5556E-01 -7.7778E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 29
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 7 to atom number 72 of typat 2
gives tratom= -8.8889E-01 -7.7778E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 28
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 1 of typat 1
gives tratom= -1.1111E-01 1.1111E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 39
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 2 of typat 1
gives tratom= -4.4444E-01 -2.2222E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 44
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 3 of typat 1
gives tratom= -7.7778E-01 -5.5556E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 40
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 4 of typat 1
gives tratom= -1.1111E-01 4.4444E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 42
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 5 of typat 1
gives tratom= -4.4444E-01 1.1111E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 38
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 6 of typat 1
gives tratom= -7.7778E-01 -2.2222E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 43
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 7 of typat 1
gives tratom= -1.1111E-01 7.7778E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 45
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 8 of typat 1
gives tratom= -4.4444E-01 4.4444E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 41
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 9 of typat 1
gives tratom= -7.7778E-01 1.1111E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 37
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 10 of typat 2
gives tratom= -1.1111E-01 1.1111E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 48
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 11 of typat 2
gives tratom= -4.4444E-01 -2.2222E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 53
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 12 of typat 2
gives tratom= -7.7778E-01 -5.5556E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 49
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 13 of typat 2
gives tratom= -1.1111E-01 4.4444E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 51
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 14 of typat 2
gives tratom= -4.4444E-01 1.1111E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 47
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 15 of typat 2
gives tratom= -7.7778E-01 -2.2222E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 52
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 16 of typat 2
gives tratom= -1.1111E-01 7.7778E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 54
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 17 of typat 2
gives tratom= -4.4444E-01 4.4444E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 50
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 18 of typat 2
gives tratom= -7.7778E-01 1.1111E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 46
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 19 of typat 1
gives tratom= -2.2222E-01 -1.1111E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 63
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 20 of typat 1
gives tratom= -5.5556E-01 -4.4444E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 59
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 21 of typat 1
gives tratom= -8.8889E-01 -7.7778E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 55
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 22 of typat 1
gives tratom= -2.2222E-01 2.2222E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 57
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 23 of typat 1
gives tratom= -5.5556E-01 -1.1111E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 62
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 24 of typat 1
gives tratom= -8.8889E-01 -4.4444E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 58
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 25 of typat 1
gives tratom= -2.2222E-01 5.5556E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 60
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 26 of typat 1
gives tratom= -5.5556E-01 2.2222E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 56
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 27 of typat 1
gives tratom= -8.8889E-01 -1.1111E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 61
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 28 of typat 2
gives tratom= -2.2222E-01 -1.1111E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 72
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 29 of typat 2
gives tratom= -5.5556E-01 -4.4444E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 68
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 30 of typat 2
gives tratom= -8.8889E-01 -7.7778E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 64
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 31 of typat 2
gives tratom= -2.2222E-01 2.2222E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 66
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 32 of typat 2
gives tratom= -5.5556E-01 -1.1111E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 71
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 33 of typat 2
gives tratom= -8.8889E-01 -4.4444E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 67
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 34 of typat 2
gives tratom= -2.2222E-01 5.5556E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 69
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 35 of typat 2
gives tratom= -5.5556E-01 2.2222E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 65
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 36 of typat 2
gives tratom= -8.8889E-01 -1.1111E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 70
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 37 of typat 1
gives tratom= -1.1111E-01 1.1111E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 3
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 38 of typat 1
gives tratom= -4.4444E-01 -2.2222E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 8
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 39 of typat 1
gives tratom= -7.7778E-01 -5.5556E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 4
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 40 of typat 1
gives tratom= -1.1111E-01 4.4444E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 6
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 41 of typat 1
gives tratom= -4.4444E-01 1.1111E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 2
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 42 of typat 1
gives tratom= -7.7778E-01 -2.2222E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 7
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 43 of typat 1
gives tratom= -1.1111E-01 7.7778E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 9
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 44 of typat 1
gives tratom= -4.4444E-01 4.4444E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 5
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 45 of typat 1
gives tratom= -7.7778E-01 1.1111E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 1
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 46 of typat 2
gives tratom= -1.1111E-01 1.1111E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 12
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 47 of typat 2
gives tratom= -4.4444E-01 -2.2222E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 17
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 48 of typat 2
gives tratom= -7.7778E-01 -5.5556E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 13
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 49 of typat 2
gives tratom= -1.1111E-01 4.4444E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 15
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 50 of typat 2
gives tratom= -4.4444E-01 1.1111E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 11
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 51 of typat 2
gives tratom= -7.7778E-01 -2.2222E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 16
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 52 of typat 2
gives tratom= -1.1111E-01 7.7778E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 18
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 53 of typat 2
gives tratom= -4.4444E-01 4.4444E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 14
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 54 of typat 2
gives tratom= -7.7778E-01 1.1111E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 10
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 55 of typat 1
gives tratom= -2.2222E-01 -1.1111E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 27
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 56 of typat 1
gives tratom= -5.5556E-01 -4.4444E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 23
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 57 of typat 1
gives tratom= -8.8889E-01 -7.7778E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 19
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 58 of typat 1
gives tratom= -2.2222E-01 2.2222E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 21
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 59 of typat 1
gives tratom= -5.5556E-01 -1.1111E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 26
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 60 of typat 1
gives tratom= -8.8889E-01 -4.4444E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 22
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 61 of typat 1
gives tratom= -2.2222E-01 5.5556E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 24
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 62 of typat 1
gives tratom= -5.5556E-01 2.2222E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 20
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 63 of typat 1
gives tratom= -8.8889E-01 -1.1111E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 25
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 64 of typat 2
gives tratom= -2.2222E-01 -1.1111E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 36
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 65 of typat 2
gives tratom= -5.5556E-01 -4.4444E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 32
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 66 of typat 2
gives tratom= -8.8889E-01 -7.7778E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 28
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 67 of typat 2
gives tratom= -2.2222E-01 2.2222E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 30
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 68 of typat 2
gives tratom= -5.5556E-01 -1.1111E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 35
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 69 of typat 2
gives tratom= -8.8889E-01 -4.4444E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 31
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 70 of typat 2
gives tratom= -2.2222E-01 5.5556E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 33
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 71 of typat 2
gives tratom= -5.5556E-01 2.2222E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 29
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 8 to atom number 72 of typat 2
gives tratom= -8.8889E-01 -1.1111E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 34
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 1 of typat 1
gives tratom= -1.1111E-01 -2.2222E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 45
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 2 of typat 1
gives tratom= 2.2222E-01 -2.2222E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 43
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 3 of typat 1
gives tratom= 5.5556E-01 -2.2222E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 44
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 4 of typat 1
gives tratom= -4.4444E-01 -5.5556E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 41
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 5 of typat 1
gives tratom= -1.1111E-01 -5.5556E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 42
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 6 of typat 1
gives tratom= 2.2222E-01 -5.5556E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 40
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 7 of typat 1
gives tratom= -7.7778E-01 -8.8889E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 37
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 8 of typat 1
gives tratom= -4.4444E-01 -8.8889E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 38
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 9 of typat 1
gives tratom= -1.1111E-01 -8.8889E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 39
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 10 of typat 2
gives tratom= -1.1111E-01 -2.2222E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 54
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 11 of typat 2
gives tratom= 2.2222E-01 -2.2222E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 52
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 12 of typat 2
gives tratom= 5.5556E-01 -2.2222E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 53
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 13 of typat 2
gives tratom= -4.4444E-01 -5.5556E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 50
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 14 of typat 2
gives tratom= -1.1111E-01 -5.5556E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 51
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 15 of typat 2
gives tratom= 2.2222E-01 -5.5556E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 49
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 16 of typat 2
gives tratom= -7.7778E-01 -8.8889E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 46
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 17 of typat 2
gives tratom= -4.4444E-01 -8.8889E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 47
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 18 of typat 2
gives tratom= -1.1111E-01 -8.8889E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 48
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 19 of typat 1
gives tratom= 1.1111E-01 -1.1111E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 61
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 20 of typat 1
gives tratom= 4.4444E-01 -1.1111E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 62
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 21 of typat 1
gives tratom= 7.7778E-01 -1.1111E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 63
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 22 of typat 1
gives tratom= -2.2222E-01 -4.4444E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 60
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 23 of typat 1
gives tratom= 1.1111E-01 -4.4444E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 58
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 24 of typat 1
gives tratom= 4.4444E-01 -4.4444E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 59
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 25 of typat 1
gives tratom= -5.5556E-01 -7.7778E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 56
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 26 of typat 1
gives tratom= -2.2222E-01 -7.7778E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 57
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 27 of typat 1
gives tratom= 1.1111E-01 -7.7778E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 55
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 28 of typat 2
gives tratom= 1.1111E-01 -1.1111E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 70
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 29 of typat 2
gives tratom= 4.4444E-01 -1.1111E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 71
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 30 of typat 2
gives tratom= 7.7778E-01 -1.1111E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 72
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 31 of typat 2
gives tratom= -2.2222E-01 -4.4444E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 69
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 32 of typat 2
gives tratom= 1.1111E-01 -4.4444E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 67
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 33 of typat 2
gives tratom= 4.4444E-01 -4.4444E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 68
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 34 of typat 2
gives tratom= -5.5556E-01 -7.7778E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 65
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 35 of typat 2
gives tratom= -2.2222E-01 -7.7778E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 66
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 36 of typat 2
gives tratom= 1.1111E-01 -7.7778E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 64
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 37 of typat 1
gives tratom= -1.1111E-01 -2.2222E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 9
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 38 of typat 1
gives tratom= 2.2222E-01 -2.2222E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 7
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 39 of typat 1
gives tratom= 5.5556E-01 -2.2222E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 8
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 40 of typat 1
gives tratom= -4.4444E-01 -5.5556E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 5
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 41 of typat 1
gives tratom= -1.1111E-01 -5.5556E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 6
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 42 of typat 1
gives tratom= 2.2222E-01 -5.5556E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 4
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 43 of typat 1
gives tratom= -7.7778E-01 -8.8889E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 1
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 44 of typat 1
gives tratom= -4.4444E-01 -8.8889E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 2
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 45 of typat 1
gives tratom= -1.1111E-01 -8.8889E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 3
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 46 of typat 2
gives tratom= -1.1111E-01 -2.2222E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 18
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 47 of typat 2
gives tratom= 2.2222E-01 -2.2222E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 16
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 48 of typat 2
gives tratom= 5.5556E-01 -2.2222E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 17
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 49 of typat 2
gives tratom= -4.4444E-01 -5.5556E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 14
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 50 of typat 2
gives tratom= -1.1111E-01 -5.5556E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 15
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 51 of typat 2
gives tratom= 2.2222E-01 -5.5556E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 13
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 52 of typat 2
gives tratom= -7.7778E-01 -8.8889E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 10
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 53 of typat 2
gives tratom= -4.4444E-01 -8.8889E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 11
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 54 of typat 2
gives tratom= -1.1111E-01 -8.8889E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 12
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 55 of typat 1
gives tratom= 1.1111E-01 -1.1111E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 25
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 56 of typat 1
gives tratom= 4.4444E-01 -1.1111E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 26
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 57 of typat 1
gives tratom= 7.7778E-01 -1.1111E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 27
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 58 of typat 1
gives tratom= -2.2222E-01 -4.4444E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 24
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 59 of typat 1
gives tratom= 1.1111E-01 -4.4444E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 22
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 60 of typat 1
gives tratom= 4.4444E-01 -4.4444E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 23
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 61 of typat 1
gives tratom= -5.5556E-01 -7.7778E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 20
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 62 of typat 1
gives tratom= -2.2222E-01 -7.7778E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 21
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 63 of typat 1
gives tratom= 1.1111E-01 -7.7778E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 19
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 64 of typat 2
gives tratom= 1.1111E-01 -1.1111E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 34
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 65 of typat 2
gives tratom= 4.4444E-01 -1.1111E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 35
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 66 of typat 2
gives tratom= 7.7778E-01 -1.1111E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 36
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 67 of typat 2
gives tratom= -2.2222E-01 -4.4444E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 33
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 68 of typat 2
gives tratom= 1.1111E-01 -4.4444E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 31
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 69 of typat 2
gives tratom= 4.4444E-01 -4.4444E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 32
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 70 of typat 2
gives tratom= -5.5556E-01 -7.7778E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 29
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 71 of typat 2
gives tratom= -2.2222E-01 -7.7778E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 30
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 9 to atom number 72 of typat 2
gives tratom= 1.1111E-01 -7.7778E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 0 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 28
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 1 of typat 1
gives tratom= -1.1111E-01 1.1111E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 39
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 2 of typat 1
gives tratom= 2.2222E-01 4.4444E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 40
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 3 of typat 1
gives tratom= 5.5556E-01 7.7778E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 44
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 4 of typat 1
gives tratom= -4.4444E-01 1.1111E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 38
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 5 of typat 1
gives tratom= -1.1111E-01 4.4444E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 42
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 6 of typat 1
gives tratom= 2.2222E-01 7.7778E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 43
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 7 of typat 1
gives tratom= -7.7778E-01 1.1111E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 37
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 8 of typat 1
gives tratom= -4.4444E-01 4.4444E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 41
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 9 of typat 1
gives tratom= -1.1111E-01 7.7778E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 45
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 10 of typat 2
gives tratom= -1.1111E-01 1.1111E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 48
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 11 of typat 2
gives tratom= 2.2222E-01 4.4444E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 49
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 12 of typat 2
gives tratom= 5.5556E-01 7.7778E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 53
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 13 of typat 2
gives tratom= -4.4444E-01 1.1111E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 47
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 14 of typat 2
gives tratom= -1.1111E-01 4.4444E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 51
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 15 of typat 2
gives tratom= 2.2222E-01 7.7778E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 52
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 16 of typat 2
gives tratom= -7.7778E-01 1.1111E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 46
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 17 of typat 2
gives tratom= -4.4444E-01 4.4444E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 50
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 18 of typat 2
gives tratom= -1.1111E-01 7.7778E-01 -3.1187E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 0.000E+00
for indsym(nearest atom)= 54
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 19 of typat 1
gives tratom= 1.1111E-01 2.2222E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 55
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 20 of typat 1
gives tratom= 4.4444E-01 5.5556E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 59
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 21 of typat 1
gives tratom= 7.7778E-01 8.8889E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 63
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 22 of typat 1
gives tratom= -2.2222E-01 2.2222E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 57
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 23 of typat 1
gives tratom= 1.1111E-01 5.5556E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 58
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 24 of typat 1
gives tratom= 4.4444E-01 8.8889E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 62
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 25 of typat 1
gives tratom= -5.5556E-01 2.2222E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 56
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 26 of typat 1
gives tratom= -2.2222E-01 5.5556E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 60
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 27 of typat 1
gives tratom= 1.1111E-01 8.8889E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 61
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 28 of typat 2
gives tratom= 1.1111E-01 2.2222E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 64
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 29 of typat 2
gives tratom= 4.4444E-01 5.5556E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 68
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 30 of typat 2
gives tratom= 7.7778E-01 8.8889E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 72
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 31 of typat 2
gives tratom= -2.2222E-01 2.2222E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 66
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 32 of typat 2
gives tratom= 1.1111E-01 5.5556E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 67
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 33 of typat 2
gives tratom= 4.4444E-01 8.8889E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 71
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 34 of typat 2
gives tratom= -5.5556E-01 2.2222E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 65
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 35 of typat 2
gives tratom= -2.2222E-01 5.5556E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 69
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 36 of typat 2
gives tratom= 1.1111E-01 8.8889E-01 -6.1869E-02.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 70
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 37 of typat 1
gives tratom= -1.1111E-01 1.1111E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 3
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 38 of typat 1
gives tratom= 2.2222E-01 4.4444E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 4
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 39 of typat 1
gives tratom= 5.5556E-01 7.7778E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 8
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 40 of typat 1
gives tratom= -4.4444E-01 1.1111E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 2
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 41 of typat 1
gives tratom= -1.1111E-01 4.4444E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 6
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 42 of typat 1
gives tratom= 2.2222E-01 7.7778E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 7
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 43 of typat 1
gives tratom= -7.7778E-01 1.1111E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 1
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 44 of typat 1
gives tratom= -4.4444E-01 4.4444E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 5
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 45 of typat 1
gives tratom= -1.1111E-01 7.7778E-01 -5.5511E-17.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -5.551E-17
for indsym(nearest atom)= 9
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 46 of typat 2
gives tratom= -1.1111E-01 1.1111E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 12
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 47 of typat 2
gives tratom= 2.2222E-01 4.4444E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 13
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 48 of typat 2
gives tratom= 5.5556E-01 7.7778E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 17
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 49 of typat 2
gives tratom= -4.4444E-01 1.1111E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 11
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 50 of typat 2
gives tratom= -1.1111E-01 4.4444E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 15
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 51 of typat 2
gives tratom= 2.2222E-01 7.7778E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 16
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 52 of typat 2
gives tratom= -7.7778E-01 1.1111E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 10
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 53 of typat 2
gives tratom= -4.4444E-01 4.4444E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 14
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 54 of typat 2
gives tratom= -1.1111E-01 7.7778E-01 1.8813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by 1.111E-01 -1.111E-01 -2.776E-17
for indsym(nearest atom)= 18
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 55 of typat 1
gives tratom= 1.1111E-01 2.2222E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 19
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 56 of typat 1
gives tratom= 4.4444E-01 5.5556E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 23
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 57 of typat 1
gives tratom= 7.7778E-01 8.8889E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 27
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 58 of typat 1
gives tratom= -2.2222E-01 2.2222E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 21
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 59 of typat 1
gives tratom= 1.1111E-01 5.5556E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 22
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 60 of typat 1
gives tratom= 4.4444E-01 8.8889E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 26
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 61 of typat 1
gives tratom= -5.5556E-01 2.2222E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 20
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 62 of typat 1
gives tratom= -2.2222E-01 5.5556E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 24
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 63 of typat 1
gives tratom= 1.1111E-01 8.8889E-01 2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 2.776E-17
for indsym(nearest atom)= 25
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 64 of typat 2
gives tratom= 1.1111E-01 2.2222E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 28
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 65 of typat 2
gives tratom= 4.4444E-01 5.5556E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 32
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 66 of typat 2
gives tratom= 7.7778E-01 8.8889E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 36
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 67 of typat 2
gives tratom= -2.2222E-01 2.2222E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 30
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 68 of typat 2
gives tratom= 1.1111E-01 5.5556E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 31
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 69 of typat 2
gives tratom= 4.4444E-01 8.8889E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 35
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 70 of typat 2
gives tratom= -5.5556E-01 2.2222E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 29
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 71 of typat 2
gives tratom= -2.2222E-01 5.5556E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 33
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 10 to atom number 72 of typat 2
gives tratom= 1.1111E-01 8.8889E-01 4.3813E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 1 1 0
-1 0 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.5000000
The nearest coordinate differs by -1.111E-01 1.111E-01 0.000E+00
for indsym(nearest atom)= 34
symatm: atom number 1 is reached starting at atom
1 37 37 7 1 7 45 39 45 39 9 9
symatm: atom number 2 is reached starting at atom
2 43 40 6 3 2 44 44 43 40 3 6
symatm: atom number 3 is reached starting at atom
3 40 43 2 2 6 43 40 44 44 6 3
symatm: atom number 4 is reached starting at atom
4 41 38 8 5 4 42 42 41 38 5 8
symatm: atom number 5 is reached starting at atom
5 38 41 4 4 8 41 38 42 42 8 5
symatm: atom number 6 is reached starting at atom
6 44 44 3 6 3 40 43 40 43 2 2
symatm: atom number 7 is reached starting at atom
7 45 39 9 9 1 39 45 37 37 1 7
symatm: atom number 8 is reached starting at atom
8 42 42 5 8 5 38 41 38 41 4 4
symatm: atom number 9 is reached starting at atom
9 39 45 1 7 9 37 37 39 45 7 1
symatm: atom number 10 is reached starting at atom
10 46 46 16 10 16 54 48 54 48 18 18
symatm: atom number 11 is reached starting at atom
11 52 49 15 12 11 53 53 52 49 12 15
symatm: atom number 12 is reached starting at atom
12 49 52 11 11 15 52 49 53 53 15 12
symatm: atom number 13 is reached starting at atom
13 50 47 17 14 13 51 51 50 47 14 17
symatm: atom number 14 is reached starting at atom
14 47 50 13 13 17 50 47 51 51 17 14
symatm: atom number 15 is reached starting at atom
15 53 53 12 15 12 49 52 49 52 11 11
symatm: atom number 16 is reached starting at atom
16 54 48 18 18 10 48 54 46 46 10 16
symatm: atom number 17 is reached starting at atom
17 51 51 14 17 14 47 50 47 50 13 13
symatm: atom number 18 is reached starting at atom
18 48 54 10 16 18 46 46 48 54 16 10
symatm: atom number 19 is reached starting at atom
19 61 55 27 21 19 63 63 61 55 21 27
symatm: atom number 20 is reached starting at atom
20 58 58 23 20 23 62 59 62 59 24 24
symatm: atom number 21 is reached starting at atom
21 55 61 19 19 27 61 55 63 63 27 21
symatm: atom number 22 is reached starting at atom
22 56 56 25 22 25 60 57 60 57 26 26
symatm: atom number 23 is reached starting at atom
23 62 59 24 24 20 59 62 58 58 20 23
symatm: atom number 24 is reached starting at atom
24 59 62 20 23 24 58 58 59 62 23 20
symatm: atom number 25 is reached starting at atom
25 60 57 26 26 22 57 60 56 56 22 25
symatm: atom number 26 is reached starting at atom
26 57 60 22 25 26 56 56 57 60 25 22
symatm: atom number 27 is reached starting at atom
27 63 63 21 27 21 55 61 55 61 19 19
symatm: atom number 28 is reached starting at atom
28 70 64 36 30 28 72 72 70 64 30 36
symatm: atom number 29 is reached starting at atom
29 67 67 32 29 32 71 68 71 68 33 33
symatm: atom number 30 is reached starting at atom
30 64 70 28 28 36 70 64 72 72 36 30
symatm: atom number 31 is reached starting at atom
31 65 65 34 31 34 69 66 69 66 35 35
symatm: atom number 32 is reached starting at atom
32 71 68 33 33 29 68 71 67 67 29 32
symatm: atom number 33 is reached starting at atom
33 68 71 29 32 33 67 67 68 71 32 29
symatm: atom number 34 is reached starting at atom
34 69 66 35 35 31 66 69 65 65 31 34
symatm: atom number 35 is reached starting at atom
35 66 69 31 34 35 65 65 66 69 34 31
symatm: atom number 36 is reached starting at atom
36 72 72 30 36 30 64 70 64 70 28 28
symatm: atom number 37 is reached starting at atom
37 1 1 43 37 43 9 3 9 3 45 45
symatm: atom number 38 is reached starting at atom
38 7 4 42 39 38 8 8 7 4 39 42
symatm: atom number 39 is reached starting at atom
39 4 7 38 38 42 7 4 8 8 42 39
symatm: atom number 40 is reached starting at atom
40 5 2 44 41 40 6 6 5 2 41 44
symatm: atom number 41 is reached starting at atom
41 2 5 40 40 44 5 2 6 6 44 41
symatm: atom number 42 is reached starting at atom
42 8 8 39 42 39 4 7 4 7 38 38
symatm: atom number 43 is reached starting at atom
43 9 3 45 45 37 3 9 1 1 37 43
symatm: atom number 44 is reached starting at atom
44 6 6 41 44 41 2 5 2 5 40 40
symatm: atom number 45 is reached starting at atom
45 3 9 37 43 45 1 1 3 9 43 37
symatm: atom number 46 is reached starting at atom
46 10 10 52 46 52 18 12 18 12 54 54
symatm: atom number 47 is reached starting at atom
47 16 13 51 48 47 17 17 16 13 48 51
symatm: atom number 48 is reached starting at atom
48 13 16 47 47 51 16 13 17 17 51 48
symatm: atom number 49 is reached starting at atom
49 14 11 53 50 49 15 15 14 11 50 53
symatm: atom number 50 is reached starting at atom
50 11 14 49 49 53 14 11 15 15 53 50
symatm: atom number 51 is reached starting at atom
51 17 17 48 51 48 13 16 13 16 47 47
symatm: atom number 52 is reached starting at atom
52 18 12 54 54 46 12 18 10 10 46 52
symatm: atom number 53 is reached starting at atom
53 15 15 50 53 50 11 14 11 14 49 49
symatm: atom number 54 is reached starting at atom
54 12 18 46 52 54 10 10 12 18 52 46
symatm: atom number 55 is reached starting at atom
55 25 19 63 57 55 27 27 25 19 57 63
symatm: atom number 56 is reached starting at atom
56 22 22 59 56 59 26 23 26 23 60 60
symatm: atom number 57 is reached starting at atom
57 19 25 55 55 63 25 19 27 27 63 57
symatm: atom number 58 is reached starting at atom
58 20 20 61 58 61 24 21 24 21 62 62
symatm: atom number 59 is reached starting at atom
59 26 23 60 60 56 23 26 22 22 56 59
symatm: atom number 60 is reached starting at atom
60 23 26 56 59 60 22 22 23 26 59 56
symatm: atom number 61 is reached starting at atom
61 24 21 62 62 58 21 24 20 20 58 61
symatm: atom number 62 is reached starting at atom
62 21 24 58 61 62 20 20 21 24 61 58
symatm: atom number 63 is reached starting at atom
63 27 27 57 63 57 19 25 19 25 55 55
symatm: atom number 64 is reached starting at atom
64 34 28 72 66 64 36 36 34 28 66 72
symatm: atom number 65 is reached starting at atom
65 31 31 68 65 68 35 32 35 32 69 69
symatm: atom number 66 is reached starting at atom
66 28 34 64 64 72 34 28 36 36 72 66
symatm: atom number 67 is reached starting at atom
67 29 29 70 67 70 33 30 33 30 71 71
symatm: atom number 68 is reached starting at atom
68 35 32 69 69 65 32 35 31 31 65 68
symatm: atom number 69 is reached starting at atom
69 32 35 65 68 69 31 31 32 35 68 65
symatm: atom number 70 is reached starting at atom
70 33 30 71 71 67 30 33 29 29 67 70
symatm: atom number 71 is reached starting at atom
71 30 33 67 70 71 29 29 30 33 70 67
symatm: atom number 72 is reached starting at atom
72 36 36 66 72 66 28 34 28 34 64 64
symatm: maximum (delta t)= 1.11111E-01 is larger than tol= 1.0000E-08
symatm : ERROR -
Largest error (above) is so large that either input atomic coordinates
(xred)
are wrong or space group symmetry data is wrong.
Action : correct your input file.
-P-0000
-P-0000 leave_new : decision taken to exit ...
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
=== Build Information ===
Version : 5.8.4
Build target : x86_64_linux_intel11.1
Build date : 20090917
=== Compiler Suite ===
C compiler : gnu
CFLAGS : -g -O2
C++ compiler : gnuicpc
CXXFLAGS : -g -O2
Fortran compiler : intel11.1
1
FCFLAGS : -g
FC_LDFLAGS :
=== Optimizations ===
Debug level : symbols
Optimization level : standard
Architecture : unknown_unknown
=== MPI ===
Parallel build : yes
Parallel I/O : no
MPI CPPFLAGS : -DMPI=1 -DMPI2=1
=== Linear algebra ===
Library type : abinit
Use ScaLAPACK : no
=== Plug-ins ===
BigDFT : yes
ETSF I/O : yes
LibXC : yes
FoX : no
NetCDF : yes
Wannier90 : yes
XMLF90 : no
=== Experimental features ===
Bindings : no
Error handlers : no
Exports : no
GW double-precision : no
Macroave build : yes
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
1
1
1
Attachment:
signature.asc
Description: OpenPGP digital signature
- [abinit-forum] Symmetry problem in hexagonal supercells, Marc Sämann, 09/21/2009
- Re: [abinit-forum] Symmetry problem in hexagonal supercells, matthieu verstraete, 09/21/2009
- Re: [abinit-forum] Symmetry problem in hexagonal supercells, Marc Sämann, 09/21/2009
- Re: [abinit-forum] Symmetry problem in hexagonal supercells, Xenophon Krokidis, 09/22/2009
- Re: [abinit-forum] Symmetry problem in hexagonal supercells, Marc Sämann, 09/23/2009
- Re: [abinit-forum] Symmetry problem in hexagonal supercells, matthieu verstraete, 09/23/2009
- Re: [abinit-forum] Symmetry problem in hexagonal supercells, Marc Sämann, 09/23/2009
- Re: [abinit-forum] Symmetry problem in hexagonal supercells, matthieu verstraete, 09/22/2009
- Re: [abinit-forum] Symmetry problem in hexagonal supercells, Xenophon Krokidis, 09/22/2009
- Re: [abinit-forum] Symmetry problem in hexagonal supercells, Marc Sämann, 09/21/2009
- Re: [abinit-forum] Symmetry problem in hexagonal supercells, matthieu verstraete, 09/21/2009
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