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- From: Marc Sämann <marc.saemann@ipe.uni-stuttgart.de>
- To: forum@abinit.org
- Subject: [abinit-forum] abinip crashes due to dilatmx statement
- Date: Wed, 18 Nov 2009 22:27:27 +0100
Dear abinit users and developers,
abinip crashes during structural optimization if dilatmx statement is set.
The error message is:
-P-0000
================================================================================
-P-0000 initwf : disk file gives npw= 21962 nband= 333 for k pt
number= 1
-P-0000 initwf : 333 bands have been initialized from disk
-P-0000 leave_test : synchronization done...
wfsinp: loop on k-points and spins done in parallel
pareigocc : MPI_ALLREDUCE
-P-0000 leave_test : synchronization done...
wfsinp: loop on k-points done in parallel
-P-0000 - newkpt: read input wf with ikpt,npw= 1 21962, make
ikpt,npw= 1 25492
ERRRRRRRRRRR
-P-0000
-P-0000 leave_new : decision taken to exit ...
-P-0000 leave_new : synchronization done...
-P-0000 leave_new : exiting...
*** An error occurred in MPI_Barrier
*** after MPI was finalized
*** MPI_ERRORS_ARE_FATAL (your MPI job will now abort)
[quadmachine2:29719] Abort after MPI_FINALIZE completed successfully;
not able to guarantee that all other processes were killed!
--------------------------------------------------------------------------
mpirun has exited due to process rank 0 with PID 29719 on
node quadmachine2 exiting without calling "finalize". This may
have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).
--------------------------------------------------------------------------
*** An error occurred in MPI_Barrier
*** after MPI was finalized
*** MPI_ERRORS_ARE_FATAL (your MPI job will now abort)
[quadmachine3:29476] Abort after MPI_FINALIZE completed successfully;
not able to guarantee that all other processes were killed!
Commenting "dilatmx" runs fine through the first step and stops with
chkdilatmx: ERROR -
The new primitive vectors rprimd (an evolving quantity)
are too large with respect to the old rprimd and the accompanying
dilatmx :
this large change of unit cell parameters is not allowed by the
present value of dilatmx.
You need at least dilatmx= 1.000367E+00
Action : increase the input variable dilatmx.
Running the same calculation with abinis works fine.
Can somebody confirm this or comment on why structural optimization
seems to be not possible in parallel mode?
The system setup:
1. abinit 5.8.4p
2. Intel Core 2 Quad machines connected via GBit ethernet
3. Kubuntu 9.04, OpenMPI 1.3.3
4. Intel 11.1 compilers
Thanks in advance.
Kind regards,
Marc
--
------------------------------------------------------------------------
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
ABINIT
Give name for formatted input file:
paw_for_ggau.in
Give name for formatted output file:
paw_for_ggau.out
Give root name for generic input files:
paw_for_ggaui
Give root name for generic output files:
paw_for_ggauo
Give root name for generic temporary files:
paw_for_ggau
-P-0000
-P-0000 isfile : WARNING -
-P-0000 Finds that output file paw_for_ggau.out
-P-0000 already exists.
-P-0000 new name assigned:paw_for_ggau.outA
-P-0000
-P-0000 leave_test : synchronization done...
-P-0001 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 : Wed 18 Nov 2009.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
=== Build Information ===
Version : 5.8.4
Build target : x86_64_linux_intel11.1
Build date : 20091111
=== Compiler Suite ===
C compiler : gnu
CFLAGS : -xsse4.1
C++ compiler : gnuicpc
CXXFLAGS : -xsse4.1
Fortran compiler : intel11.1
FCFLAGS : -xsse4.1
FC_LDFLAGS :
=== Optimizations ===
Debug level : symbols
Optimization level : standard
Architecture : unknown_unknown
=== MPI ===
Parallel build : yes
Parallel I/O : yes
MPI CPPFLAGS : -DMPI=1 -DMPI2=1 -DMPI_IO=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 -> paw_for_ggau.in
- output file -> paw_for_ggau.outA
- root for input files -> paw_for_ggaui
- root for output files -> paw_for_ggauo
instrng : 162 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= 0
ingeo : takes atomic coordinates from input array xred
chkprimit : COMMENT -
According to the symmetry finder, the unit cell is
not primitive, with multiplicity= 18.
This is allowed, as the input variable chkprim is 0.
getkgrid : length of smallest supercell vector (bohr)= 3.726000E+01
Simple Lattice Grid
symkpt : found identity, with number 1
npfft, npband and npkpt 1 1 2
mpi_enreg%sizecart(1),np_fft 1 1
mpi_enreg%sizecart(2),np_band 1 1
mpi_enreg%sizecart(3),np_kpt 2 2
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= 1 and mkmem = 2, 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= 1 and mkqmem = 2, 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= 1 and mk1mem = 2, ground state wf handled in
core.
Resetting mk1mem to nkpt_me to save memory space.
For dataset= 1 a possible choice for less than 0 processors is:
nproc npkpt npband npfft bandpp
Symmetries : the unit cell is not primitive
invars2: take the default value of fband= 1.25000000E-01
getkgrid : length of smallest supercell vector (bohr)= 3.726000E+01
Simple Lattice Grid
symkpt : found identity, with number 1
inkpts : istwfk preprocessed, gives following first values (max. 6): 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
npfft, npband and npkpt 1 1 2
mpi_enreg%sizecart(1),np_fft 1 1
mpi_enreg%sizecart(2),np_band 1 1
mpi_enreg%sizecart(3),np_kpt 2 2
in initmpi_grid : me_fft, me_band, me_kpt are 0 0
0
in initmpi:me_fft, me_band, me_kpt are 0 0 0
getng is called for the coarse grid:
getng : WARNING -
The second and third dimension of the FFT grid, 0 0 were imposed to
be multiple of the number of processors for the FFT, 1
For input ecut= 1.800000E+01 best grid ngfft= 72 72 80
max ecut= 1.842676E+01
getng: value of mgfft= 80 and nfft= 414720
getng: values of ngfft(4),ngfft(5),ngfft(6) 73 73 80
getmpw: optimal value of mpw= 21994
getng is called for the fine grid:
For input ecut= 3.600000E+01 best grid ngfft= 108 108 120
max ecut= 4.146022E+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 of the present run
intxc = 0 ionmov = 2 iscf = 17 xclevel =
2
lmnmax = 18 lnmax = 6 mband = 333 mffmem =
1
P mgfft = 80 mkmem = 1 mpssoang= 3 mpw =
21994
mqgrid = 3001 natom = 72 nfft = 414720 nkpt =
2
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 216 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 925.590 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 223.513 Mbytes ; DEN or POT disk file : 10.681 Mbytes.
================================================================================
Biggest array : pawfgrtab%gylm(gr), with 239.4682 MBytes.
-P-0000 leave_test : synchronization done...
memana : allocated an array of 239.468 Mbytes, for testing purposes.
memana : allocated 925.590 Mbytes, for testing purposes.
The job will continue.
npband= 0 1
npband= 1 1
-outvars: echo values of preprocessed input variables --------
accesswff 1
npband= 0 1
npband= 1 1
acell 1.8630000000E+01 1.8630000000E+01 2.0046000000E+01 Bohr
amu 6.53900000E+01 1.59994000E+01
diemac 9.00000000E+00
ecut 1.80000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
fftalg 401
fft_opt_l 2
ionmov 2
iprcch 4
irdwfk 1
ixc 11
kpt 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
kptrlen 3.72600000E+01
kptrlatt 2 0 0 0 2 0 0 0 2
P mkmem 1
natom 72
npkpt 2
nband 333
ngfft 72 72 80
ngfftdg 108 108 120
nkpt 2
nloalg 4
nstep 60
nsym 216
ntime 40
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
optcell 2
paral_kgb 1
pawecutdg 3.60000000E+01 Hartree
rprim 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
1 1 0 -1 0 0 0 0 1 1 1 0 -1 0 0 0 0 1
1 1 0 -1 0 0 0 0 1 1 1 0 -1 0 0 0 0 1
1 1 0 -1 0 0 0 0 1 1 1 0 -1 0 0 0 0 1
1 1 0 -1 0 0 0 0 1 1 1 0 -1 0 0 0 0 1
1 1 0 -1 0 0 0 0 1 1 1 0 -1 0 0 0 0 1
1 1 0 -1 0 0 0 0 1 1 1 0 -1 0 0 0 0 1
1 1 0 -1 0 0 0 0 1 1 1 0 -1 0 0 0 0 1
1 1 0 -1 0 0 0 0 1 1 1 0 -1 0 0 0 0 1
1 1 0 -1 0 0 0 0 1 1 1 0 -1 0 0 0 0 1
-1 0 0 1 1 0 0 0 1 -1 0 0 1 1 0 0 0 1
-1 0 0 1 1 0 0 0 1 -1 0 0 1 1 0 0 0 1
-1 0 0 1 1 0 0 0 1 -1 0 0 1 1 0 0 0 1
-1 0 0 1 1 0 0 0 1 -1 0 0 1 1 0 0 0 1
-1 0 0 1 1 0 0 0 1 -1 0 0 1 1 0 0 0 1
-1 0 0 1 1 0 0 0 1 -1 0 0 1 1 0 0 0 1
-1 0 0 1 1 0 0 0 1 -1 0 0 1 1 0 0 0 1
-1 0 0 1 1 0 0 0 1 -1 0 0 1 1 0 0 0 1
-1 0 0 1 1 0 0 0 1 -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 0 1 0 -1 -1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 0 1 0 -1 -1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 0 1 0 -1 -1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 0 1 0 -1 -1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 0 1 0 -1 -1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 0 1 0 -1 -1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 0 1 0 -1 -1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 0 1 0 -1 -1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 0 1 0 -1 -1 0 0 0 1
-1 -1 0 0 1 0 0 0 1 -1 -1 0 0 1 0 0 0 1
-1 -1 0 0 1 0 0 0 1 -1 -1 0 0 1 0 0 0 1
-1 -1 0 0 1 0 0 0 1 -1 -1 0 0 1 0 0 0 1
-1 -1 0 0 1 0 0 0 1 -1 -1 0 0 1 0 0 0 1
-1 -1 0 0 1 0 0 0 1 -1 -1 0 0 1 0 0 0 1
-1 -1 0 0 1 0 0 0 1 -1 -1 0 0 1 0 0 0 1
-1 -1 0 0 1 0 0 0 1 -1 -1 0 0 1 0 0 0 1
-1 -1 0 0 1 0 0 0 1 -1 -1 0 0 1 0 0 0 1
-1 -1 0 0 1 0 0 0 1 -1 -1 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 1
1 0 0 -1 -1 0 0 0 1 1 0 0 -1 -1 0 0 0 1
1 0 0 -1 -1 0 0 0 1 1 0 0 -1 -1 0 0 0 1
1 0 0 -1 -1 0 0 0 1 1 0 0 -1 -1 0 0 0 1
1 0 0 -1 -1 0 0 0 1 1 0 0 -1 -1 0 0 0 1
1 0 0 -1 -1 0 0 0 1 1 0 0 -1 -1 0 0 0 1
1 0 0 -1 -1 0 0 0 1 1 0 0 -1 -1 0 0 0 1
1 0 0 -1 -1 0 0 0 1 1 0 0 -1 -1 0 0 0 1
1 0 0 -1 -1 0 0 0 1 1 0 0 -1 -1 0 0 0 1
1 0 0 -1 -1 0 0 0 1 1 0 0 -1 -1 0 0 0 1
0 -1 0 1 1 0 0 0 1 0 -1 0 1 1 0 0 0 1
0 -1 0 1 1 0 0 0 1 0 -1 0 1 1 0 0 0 1
0 -1 0 1 1 0 0 0 1 0 -1 0 1 1 0 0 0 1
0 -1 0 1 1 0 0 0 1 0 -1 0 1 1 0 0 0 1
0 -1 0 1 1 0 0 0 1 0 -1 0 1 1 0 0 0 1
0 -1 0 1 1 0 0 0 1 0 -1 0 1 1 0 0 0 1
0 -1 0 1 1 0 0 0 1 0 -1 0 1 1 0 0 0 1
0 -1 0 1 1 0 0 0 1 0 -1 0 1 1 0 0 0 1
0 -1 0 1 1 0 0 0 1 0 -1 0 1 1 0 0 0 1
1 1 0 0 -1 0 0 0 1 1 1 0 0 -1 0 0 0 1
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5.5555555556E-01 4.4444444444E-01 2.5003478662E-01
8.8888888889E-01 4.4444444444E-01 2.5003478662E-01
2.2222222222E-01 7.7777777778E-01 2.5003478662E-01
5.5555555556E-01 7.7777777778E-01 2.5003478662E-01
8.8888888889E-01 7.7777777778E-01 2.5003478662E-01
2.2222222222E-01 1.1111111111E-01 7.5003478662E-01
5.5555555556E-01 1.1111111111E-01 7.5003478662E-01
8.8888888889E-01 1.1111111111E-01 7.5003478662E-01
2.2222222222E-01 4.4444444444E-01 7.5003478662E-01
5.5555555556E-01 4.4444444444E-01 7.5003478662E-01
8.8888888889E-01 4.4444444444E-01 7.5003478662E-01
2.2222222222E-01 7.7777777778E-01 7.5003478662E-01
5.5555555556E-01 7.7777777778E-01 7.5003478662E-01
8.8888888889E-01 7.7777777778E-01 7.5003478662E-01
1.1111111111E-01 2.2222222222E-01 1.8946521337E-01
4.4444444444E-01 2.2222222222E-01 1.8946521337E-01
7.7777777778E-01 2.2222222222E-01 1.8946521337E-01
1.1111111111E-01 5.5555555556E-01 1.8946521337E-01
4.4444444444E-01 5.5555555556E-01 1.8946521337E-01
7.7777777778E-01 5.5555555556E-01 1.8946521337E-01
1.1111111111E-01 8.8888888889E-01 1.8946521337E-01
4.4444444444E-01 8.8888888889E-01 1.8946521337E-01
7.7777777778E-01 8.8888888889E-01 1.8946521337E-01
1.1111111111E-01 2.2222222222E-01 6.8946521337E-01
4.4444444444E-01 2.2222222222E-01 6.8946521337E-01
7.7777777778E-01 2.2222222222E-01 6.8946521337E-01
1.1111111111E-01 5.5555555556E-01 6.8946521337E-01
4.4444444444E-01 5.5555555556E-01 6.8946521337E-01
7.7777777778E-01 5.5555555556E-01 6.8946521337E-01
1.1111111111E-01 8.8888888889E-01 6.8946521337E-01
4.4444444444E-01 8.8888888889E-01 6.8946521337E-01
7.7777777778E-01 8.8888888889E-01 6.8946521337E-01
2.2222222222E-01 1.1111111111E-01 4.3946521337E-01
5.5555555556E-01 1.1111111111E-01 4.3946521337E-01
8.8888888889E-01 1.1111111111E-01 4.3946521337E-01
2.2222222222E-01 4.4444444444E-01 4.3946521337E-01
5.5555555556E-01 4.4444444444E-01 4.3946521337E-01
8.8888888889E-01 4.4444444444E-01 4.3946521337E-01
2.2222222222E-01 7.7777777778E-01 4.3946521337E-01
5.5555555556E-01 7.7777777778E-01 4.3946521337E-01
8.8888888889E-01 7.7777777778E-01 4.3946521337E-01
2.2222222222E-01 1.1111111111E-01 9.3946521337E-01
5.5555555556E-01 1.1111111111E-01 9.3946521337E-01
8.8888888889E-01 1.1111111111E-01 9.3946521337E-01
2.2222222222E-01 4.4444444444E-01 9.3946521337E-01
5.5555555556E-01 4.4444444444E-01 9.3946521337E-01
8.8888888889E-01 4.4444444444E-01 9.3946521337E-01
2.2222222222E-01 7.7777777778E-01 9.3946521337E-01
5.5555555556E-01 7.7777777778E-01 9.3946521337E-01
8.8888888889E-01 7.7777777778E-01 9.3946521337E-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.
-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 ( 2) 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 ( 882) of the index (
1) differs from its standard size ( 666)
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.
npfft, npband and npkpt 1 1 2
mpi_enreg%sizecart(1),np_fft 1 1
mpi_enreg%sizecart(2),np_band 1 1
mpi_enreg%sizecart(3),np_kpt 2 2
in initmpi_grid : me_fft, me_band, me_kpt are 0 0
0
in initmpi:me_fft, me_band, me_kpt are 0 0 0
Unit cell volume ucvol= 6.0253748E+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= 72 72 80
ecut(hartree)= 18.000 => boxcut(ratio)= 2.02357
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 108 108 120
ecut(hartree)= 36.000 => boxcut(ratio)= 2.14632
-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
-P-0000
================================================================================
-P-0000
-P-0000 - hdr_check: checking restart file header for consistency -
-P-0000
-P-0000
-P-0000 current calculation restart file
-P-0000 ------------------- ------------
-P-0000
-P-0000 calculation expects a wf_planewave | input file contains a
wf_planewave
-P-0000 . ABINIT code version 5.8.4 | ABINIT code version 5.8.4
-P-0000 . date 20091118 bantot 666 natom 72 | date 20091116 bantot 666
natom 72
-P-0000 nkpt 2 nsym216 ngfft 108, 108, 120 | nkpt 2 nsym216 ngfft
108, 108, 120
-P-0000 ntypat 2 ecut_eff 18.0000000 | ntypat 2 ecut_eff
18.0000000
-P-0000 usepaw 1 | usepaw 1
-P-0000 usewvl 0 | usewvl 0
-P-0000 rprimd: | rprimd:
-P-0000 16.1340533 9.3150000 0.0000000 | 16.1340533 9.3150000
0.0000000
-P-0000 -16.1340533 9.3150000 0.0000000 | -16.1340533 9.3150000
0.0000000
-P-0000 0.0000000 0.0000000 20.0460000 | 0.0000000 0.0000000
20.0460000
-P-0000 PAW: ecutdg 36.000000 | PAW: ecutdg 36.000000
-P-0000 nband: | nband:
-P-0000 333 333 | 333 333
-P-0000 symafm: | symafm:
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 symrel: | symrel:
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
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-P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1
-P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1
-P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1
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-P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1
-P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1
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-P-0000 typat: | typat:
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1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
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1 1 1 1
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2 2 2 2
-P-0000 2 2 2 2 2 2 2 2 2 2 2 2 | 2 2 2 2 2 2 2 2
2 2 2 2
-P-0000 2 2 2 2 2 2 2 2 2 2 2 2 | 2 2 2 2 2 2 2 2
2 2 2 2
-P-0000 so_psp : | so_psp :
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-P-0000 istwfk: | istwfk:
-P-0000 1 1 | 1 1
-P-0000 kpt: | kpt:
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0.2500000
-P-0000 0.5000000 0.0000000 0.2500000 | 0.5000000 0.0000000
0.2500000
-P-0000 wtk: | wtk:
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-P-0000 occ: | occ:
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2.0 2.0 2.0
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2.0 2.0 2.0
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2.0 2.0 2.0
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2.0 2.0 2.0
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2.0 2.0 2.0
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0.0000000
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0.0000000
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0.0000000
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0.0000000
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0.0000000
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0.0000000
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0.0000000
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0.0000000
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0.0000000
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0.0000000
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0.0000000
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0.0000000
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0.0000000
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0.0000000
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0.0000000
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0.5000000
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0.5000000
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0.2500000
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0.2500000
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0.2500000
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0.2500000
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0.2500000
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0.0000000
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0.0000000
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0.0000000
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0.0000000
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0.0000000
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0.0000000
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0.0000000
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0.0000000
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0.0000000
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0.5000000
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0.5000000
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0.5000000
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0.0000000
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0.0000000
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0.0000000
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0.0000000
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0.0000000
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0.0000000
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0.0000000
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0.0000000
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0.5000000
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0.2500000
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-P-0000 0.0000000 0.3333333 -0.2500000 | 0.0000000 0.3333333
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0.0000000
-P-0000 0.3333333 0.3333333 0.0000000 | 0.3333333 0.3333333
0.0000000
-P-0000 -0.3333333 0.3333333 0.0000000 | -0.3333333 0.3333333
0.0000000
-P-0000 0.0000000 -0.3333333 0.0000000 | 0.0000000 -0.3333333
0.0000000
-P-0000 0.3333333 -0.3333333 0.0000000 | 0.3333333 -0.3333333
0.0000000
-P-0000 -0.3333333 -0.3333333 0.0000000 | -0.3333333 -0.3333333
0.0000000
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0.5000000
-P-0000 znucl: | znucl:
-P-0000 30.00 8.00 | 30.00 8.00
-P-0000 pseudopotential atom type 1: | pseudopotential atom type
1:
-P-0000 pspso 0 pspxc 11 lmn_size 18 | pspso 0 pspxc 11
lmn_size 18
-P-0000 pspdat ****** pspcod 7 zion 12.0 | pspdat ****** pspcod 7
zion 12.0
-P-0000 pseudopotential atom type 2: | pseudopotential atom type
2:
-P-0000 pspso 0 pspxc 11 lmn_size 8 | pspso 0 pspxc 11
lmn_size 8
-P-0000 pspdat ****** pspcod 7 zion 6.0 | pspdat ****** pspcod 7
zion 6.0
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0.4394652
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0.9394652
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0.9394652
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0.9394652
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0.9394652
-P-0000 hdr_check: Wavefunction file is OK for direct restart of calculation
-P-0000
================================================================================
-P-0000 initwf : disk file gives npw= 21962 nband= 333 for k pt number=
1
-P-0000 initwf : 333 bands have been initialized from disk
-P-0000 leave_test : synchronization done...
wfsinp: loop on k-points and spins done in parallel
pareigocc : MPI_ALLREDUCE
-P-0000 leave_test : synchronization done...
wfsinp: loop on k-points done in parallel
-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 21986.000 21985.996
symatm: atom number 1 is reached starting at atom
1 3 2 7 9 8 4 6 5 10 12 11 16 18 17 13 15 14 28 34 31 30 36 33
29 35 32 19 25 22 21 27 24 20 26 23 31 34 28 30 33 36 35 29 32 22 25 19
21 24 27 26 20 23 1 2 3 9 7 8 5 6 4 10 11 12 18 16 17 14 15 13
1 5 9 3 4 8 2 6 7 10 14 18 12 13 17 11 15 16 31 35 30 28 32 36
34 29 33 22 26 21 19 23 27 25 20 24 28 29 30 31 32 33 34 35 36 19 20 21
22 23 24 25 26 27 1 4 7 2 5 8 3 6 9 10 13 16 11 14 17 12 15 18
1 7 4 5 2 8 9 6 3 10 16 13 14 11 17 18 15 12 30 29 28 31 33 32
35 34 36 21 20 19 22 24 23 26 25 27 30 35 31 28 36 32 29 34 33 21 26 22
19 27 23 20 25 24 1 9 5 4 3 8 7 6 2 10 18 14 13 12 17 16 15 11
symatm: atom number 2 is reached starting at atom
2 1 3 8 7 9 5 4 6 11 10 12 17 16 18 14 13 15 31 28 34 33 30 36
32 29 35 22 19 25 24 21 27 23 20 26 28 31 34 36 30 33 32 35 29 19 22 25
27 21 24 23 26 20 3 1 2 8 9 7 4 5 6 12 10 11 17 18 16 13 14 15
9 1 5 8 3 4 7 2 6 18 10 14 17 12 13 16 11 15 30 31 35 36 28 32
33 34 29 21 22 26 27 19 23 24 25 20 30 28 29 33 31 32 36 34 35 21 19 20
24 22 23 27 25 26 7 1 4 8 2 5 9 3 6 16 10 13 17 11 14 18 12 15
4 1 7 8 5 2 3 9 6 13 10 16 17 14 11 12 18 15 28 30 29 32 31 33
36 35 34 19 21 20 23 22 24 27 26 25 31 30 35 32 28 36 33 29 34 22 21 26
23 19 27 24 20 25 5 1 9 8 4 3 2 7 6 14 10 18 17 13 12 11 16 15
symatm: atom number 3 is reached starting at atom
3 2 1 9 8 7 6 5 4 12 11 10 18 17 16 15 14 13 34 31 28 36 33 30
35 32 29 25 22 19 27 24 21 26 23 20 34 28 31 33 36 30 29 32 35 25 19 22
24 27 21 20 23 26 2 3 1 7 8 9 6 4 5 11 12 10 16 17 18 15 13 14
5 9 1 4 8 3 6 7 2 14 18 10 13 17 12 15 16 11 35 30 31 32 36 28
29 33 34 26 21 22 23 27 19 20 24 25 29 30 28 32 33 31 35 36 34 20 21 19
23 24 22 26 27 25 4 7 1 5 8 2 6 9 3 13 16 10 14 17 11 15 18 12
7 4 1 2 8 5 6 3 9 16 13 10 11 17 14 15 12 18 29 28 30 33 32 31
34 36 35 20 19 21 24 23 22 25 27 26 35 31 30 36 32 28 34 33 29 26 22 21
27 23 19 25 24 20 9 5 1 3 8 4 6 2 7 18 14 10 12 17 13 15 11 16
symatm: atom number 4 is reached starting at atom
4 6 5 1 3 2 7 9 8 13 15 14 10 12 11 16 18 17 29 35 32 28 34 31
30 36 33 20 26 23 19 25 22 21 27 24 35 29 32 31 34 28 30 33 36 26 20 23
22 25 19 21 24 27 5 6 4 1 2 3 9 7 8 14 15 13 10 11 12 18 16 17
2 6 7 1 5 9 3 4 8 11 15 16 10 14 18 12 13 17 34 29 33 31 35 30
28 32 36 25 20 24 22 26 21 19 23 27 34 35 36 28 29 30 31 32 33 25 26 27
19 20 21 22 23 24 3 6 9 1 4 7 2 5 8 12 15 18 10 13 16 11 14 17
9 6 3 1 7 4 5 2 8 18 15 12 10 16 13 14 11 17 35 34 36 30 29 28
31 33 32 26 25 27 21 20 19 22 24 23 29 34 33 30 35 31 28 36 32 20 25 24
21 26 22 19 27 23 7 6 2 1 9 5 4 3 8 16 15 11 10 18 14 13 12 17
symatm: atom number 5 is reached starting at atom
5 4 6 2 1 3 8 7 9 14 13 15 11 10 12 17 16 18 32 29 35 31 28 34
33 30 36 23 20 26 22 19 25 24 21 27 32 35 29 28 31 34 36 30 33 23 26 20
19 22 25 27 21 24 4 5 6 3 1 2 8 9 7 13 14 15 12 10 11 17 18 16
7 2 6 9 1 5 8 3 4 16 11 15 18 10 14 17 12 13 33 34 29 30 31 35
36 28 32 24 25 20 21 22 26 27 19 23 36 34 35 30 28 29 33 31 32 27 25 26
21 19 20 24 22 23 9 3 6 7 1 4 8 2 5 18 12 15 16 10 13 17 11 14
3 9 6 4 1 7 8 5 2 12 18 15 13 10 16 17 14 11 36 35 34 28 30 29
32 31 33 27 26 25 19 21 20 23 22 24 33 29 34 31 30 35 32 28 36 24 20 25
22 21 26 23 19 27 2 7 6 5 1 9 8 4 3 11 16 15 14 10 18 17 13 12
symatm: atom number 6 is reached starting at atom
6 5 4 3 2 1 9 8 7 15 14 13 12 11 10 18 17 16 35 32 29 34 31 28
36 33 30 26 23 20 25 22 19 27 24 21 29 32 35 34 28 31 33 36 30 20 23 26
25 19 22 24 27 21 6 4 5 2 3 1 7 8 9 15 13 14 11 12 10 16 17 18
6 7 2 5 9 1 4 8 3 15 16 11 14 18 10 13 17 12 29 33 34 35 30 31
32 36 28 20 24 25 26 21 22 23 27 19 35 36 34 29 30 28 32 33 31 26 27 25
20 21 19 23 24 22 6 9 3 4 7 1 5 8 2 15 18 12 13 16 10 14 17 11
6 3 9 7 4 1 2 8 5 15 12 18 16 13 10 11 17 14 34 36 35 29 28 30
33 32 31 25 27 26 20 19 21 24 23 22 34 33 29 35 31 30 36 32 28 25 24 20
26 22 21 27 23 19 6 2 7 9 5 1 3 8 4 15 11 16 18 14 10 12 17 13
symatm: atom number 7 is reached starting at atom
7 9 8 4 6 5 1 3 2 16 18 17 13 15 14 10 12 11 30 36 33 29 35 32
28 34 31 21 27 24 20 26 23 19 25 22 30 33 36 35 29 32 31 34 28 21 24 27
26 20 23 22 25 19 9 7 8 5 6 4 1 2 3 18 16 17 14 15 13 10 11 12
3 4 8 2 6 7 1 5 9 12 13 17 11 15 16 10 14 18 28 32 36 34 29 33
31 35 30 19 23 27 25 20 24 22 26 21 31 32 33 34 35 36 28 29 30 22 23 24
25 26 27 19 20 21 2 5 8 3 6 9 1 4 7 11 14 17 12 15 18 10 13 16
5 2 8 9 6 3 1 7 4 14 11 17 18 15 12 10 16 13 31 33 32 35 34 36
30 29 28 22 24 23 26 25 27 21 20 19 28 36 32 29 34 33 30 35 31 19 27 23
20 25 24 21 26 22 4 3 8 7 6 2 1 9 5 13 12 17 16 15 11 10 18 14
symatm: atom number 8 is reached starting at atom
8 7 9 5 4 6 2 1 3 17 16 18 14 13 15 11 10 12 33 30 36 32 29 35
31 28 34 24 21 27 23 20 26 22 19 25 36 30 33 32 35 29 28 31 34 27 21 24
23 26 20 19 22 25 8 9 7 4 5 6 3 1 2 17 18 16 13 14 15 12 10 11
8 3 4 7 2 6 9 1 5 17 12 13 16 11 15 18 10 14 36 28 32 33 34 29
30 31 35 27 19 23 24 25 20 21 22 26 33 31 32 36 34 35 30 28 29 24 22 23
27 25 26 21 19 20 8 2 5 9 3 6 7 1 4 17 11 14 18 12 15 16 10 13
8 5 2 3 9 6 4 1 7 17 14 11 12 18 15 13 10 16 32 31 33 36 35 34
28 30 29 23 22 24 27 26 25 19 21 20 32 28 36 33 29 34 31 30 35 23 19 27
24 20 25 22 21 26 8 4 3 2 7 6 5 1 9 17 13 12 11 16 15 14 10 18
symatm: atom number 9 is reached starting at atom
9 8 7 6 5 4 3 2 1 18 17 16 15 14 13 12 11 10 36 33 30 35 32 29
34 31 28 27 24 21 26 23 20 25 22 19 33 36 30 29 32 35 34 28 31 24 27 21
20 23 26 25 19 22 7 8 9 6 4 5 2 3 1 16 17 18 15 13 14 11 12 10
4 8 3 6 7 2 5 9 1 13 17 12 15 16 11 14 18 10 32 36 28 29 33 34
35 30 31 23 27 19 20 24 25 26 21 22 32 33 31 35 36 34 29 30 28 23 24 22
26 27 25 20 21 19 5 8 2 6 9 3 4 7 1 14 17 11 15 18 12 13 16 10
2 8 5 6 3 9 7 4 1 11 17 14 15 12 18 16 13 10 33 32 31 34 36 35
29 28 30 24 23 22 25 27 26 20 19 21 36 32 28 34 33 29 35 31 30 27 23 19
25 24 20 26 22 21 3 8 4 6 2 7 9 5 1 12 17 13 15 11 16 18 14 10
symatm: atom number 10 is reached starting at atom
10 12 11 16 18 17 13 15 14 1 3 2 7 9 8 4 6 5 19 25 22 21 27 24
20 26 23 28 34 31 30 36 33 29 35 32 22 25 19 21 24 27 26 20 23 31 34 28
30 33 36 35 29 32 10 11 12 18 16 17 14 15 13 1 2 3 9 7 8 5 6 4
10 14 18 12 13 17 11 15 16 1 5 9 3 4 8 2 6 7 22 26 21 19 23 27
25 20 24 31 35 30 28 32 36 34 29 33 19 20 21 22 23 24 25 26 27 28 29 30
31 32 33 34 35 36 10 13 16 11 14 17 12 15 18 1 4 7 2 5 8 3 6 9
10 16 13 14 11 17 18 15 12 1 7 4 5 2 8 9 6 3 21 20 19 22 24 23
26 25 27 30 29 28 31 33 32 35 34 36 21 26 22 19 27 23 20 25 24 30 35 31
28 36 32 29 34 33 10 18 14 13 12 17 16 15 11 1 9 5 4 3 8 7 6 2
symatm: atom number 11 is reached starting at atom
11 10 12 17 16 18 14 13 15 2 1 3 8 7 9 5 4 6 22 19 25 24 21 27
23 20 26 31 28 34 33 30 36 32 29 35 19 22 25 27 21 24 23 26 20 28 31 34
36 30 33 32 35 29 12 10 11 17 18 16 13 14 15 3 1 2 8 9 7 4 5 6
18 10 14 17 12 13 16 11 15 9 1 5 8 3 4 7 2 6 21 22 26 27 19 23
24 25 20 30 31 35 36 28 32 33 34 29 21 19 20 24 22 23 27 25 26 30 28 29
33 31 32 36 34 35 16 10 13 17 11 14 18 12 15 7 1 4 8 2 5 9 3 6
13 10 16 17 14 11 12 18 15 4 1 7 8 5 2 3 9 6 19 21 20 23 22 24
27 26 25 28 30 29 32 31 33 36 35 34 22 21 26 23 19 27 24 20 25 31 30 35
32 28 36 33 29 34 14 10 18 17 13 12 11 16 15 5 1 9 8 4 3 2 7 6
symatm: atom number 12 is reached starting at atom
12 11 10 18 17 16 15 14 13 3 2 1 9 8 7 6 5 4 25 22 19 27 24 21
26 23 20 34 31 28 36 33 30 35 32 29 25 19 22 24 27 21 20 23 26 34 28 31
33 36 30 29 32 35 11 12 10 16 17 18 15 13 14 2 3 1 7 8 9 6 4 5
14 18 10 13 17 12 15 16 11 5 9 1 4 8 3 6 7 2 26 21 22 23 27 19
20 24 25 35 30 31 32 36 28 29 33 34 20 21 19 23 24 22 26 27 25 29 30 28
32 33 31 35 36 34 13 16 10 14 17 11 15 18 12 4 7 1 5 8 2 6 9 3
16 13 10 11 17 14 15 12 18 7 4 1 2 8 5 6 3 9 20 19 21 24 23 22
25 27 26 29 28 30 33 32 31 34 36 35 26 22 21 27 23 19 25 24 20 35 31 30
36 32 28 34 33 29 18 14 10 12 17 13 15 11 16 9 5 1 3 8 4 6 2 7
symatm: atom number 13 is reached starting at atom
13 15 14 10 12 11 16 18 17 4 6 5 1 3 2 7 9 8 20 26 23 19 25 22
21 27 24 29 35 32 28 34 31 30 36 33 26 20 23 22 25 19 21 24 27 35 29 32
31 34 28 30 33 36 14 15 13 10 11 12 18 16 17 5 6 4 1 2 3 9 7 8
11 15 16 10 14 18 12 13 17 2 6 7 1 5 9 3 4 8 25 20 24 22 26 21
19 23 27 34 29 33 31 35 30 28 32 36 25 26 27 19 20 21 22 23 24 34 35 36
28 29 30 31 32 33 12 15 18 10 13 16 11 14 17 3 6 9 1 4 7 2 5 8
18 15 12 10 16 13 14 11 17 9 6 3 1 7 4 5 2 8 26 25 27 21 20 19
22 24 23 35 34 36 30 29 28 31 33 32 20 25 24 21 26 22 19 27 23 29 34 33
30 35 31 28 36 32 16 15 11 10 18 14 13 12 17 7 6 2 1 9 5 4 3 8
symatm: atom number 14 is reached starting at atom
14 13 15 11 10 12 17 16 18 5 4 6 2 1 3 8 7 9 23 20 26 22 19 25
24 21 27 32 29 35 31 28 34 33 30 36 23 26 20 19 22 25 27 21 24 32 35 29
28 31 34 36 30 33 13 14 15 12 10 11 17 18 16 4 5 6 3 1 2 8 9 7
16 11 15 18 10 14 17 12 13 7 2 6 9 1 5 8 3 4 24 25 20 21 22 26
27 19 23 33 34 29 30 31 35 36 28 32 27 25 26 21 19 20 24 22 23 36 34 35
30 28 29 33 31 32 18 12 15 16 10 13 17 11 14 9 3 6 7 1 4 8 2 5
12 18 15 13 10 16 17 14 11 3 9 6 4 1 7 8 5 2 27 26 25 19 21 20
23 22 24 36 35 34 28 30 29 32 31 33 24 20 25 22 21 26 23 19 27 33 29 34
31 30 35 32 28 36 11 16 15 14 10 18 17 13 12 2 7 6 5 1 9 8 4 3
symatm: atom number 15 is reached starting at atom
15 14 13 12 11 10 18 17 16 6 5 4 3 2 1 9 8 7 26 23 20 25 22 19
27 24 21 35 32 29 34 31 28 36 33 30 20 23 26 25 19 22 24 27 21 29 32 35
34 28 31 33 36 30 15 13 14 11 12 10 16 17 18 6 4 5 2 3 1 7 8 9
15 16 11 14 18 10 13 17 12 6 7 2 5 9 1 4 8 3 20 24 25 26 21 22
23 27 19 29 33 34 35 30 31 32 36 28 26 27 25 20 21 19 23 24 22 35 36 34
29 30 28 32 33 31 15 18 12 13 16 10 14 17 11 6 9 3 4 7 1 5 8 2
15 12 18 16 13 10 11 17 14 6 3 9 7 4 1 2 8 5 25 27 26 20 19 21
24 23 22 34 36 35 29 28 30 33 32 31 25 24 20 26 22 21 27 23 19 34 33 29
35 31 30 36 32 28 15 11 16 18 14 10 12 17 13 6 2 7 9 5 1 3 8 4
symatm: atom number 16 is reached starting at atom
16 18 17 13 15 14 10 12 11 7 9 8 4 6 5 1 3 2 21 27 24 20 26 23
19 25 22 30 36 33 29 35 32 28 34 31 21 24 27 26 20 23 22 25 19 30 33 36
35 29 32 31 34 28 18 16 17 14 15 13 10 11 12 9 7 8 5 6 4 1 2 3
12 13 17 11 15 16 10 14 18 3 4 8 2 6 7 1 5 9 19 23 27 25 20 24
22 26 21 28 32 36 34 29 33 31 35 30 22 23 24 25 26 27 19 20 21 31 32 33
34 35 36 28 29 30 11 14 17 12 15 18 10 13 16 2 5 8 3 6 9 1 4 7
14 11 17 18 15 12 10 16 13 5 2 8 9 6 3 1 7 4 22 24 23 26 25 27
21 20 19 31 33 32 35 34 36 30 29 28 19 27 23 20 25 24 21 26 22 28 36 32
29 34 33 30 35 31 13 12 17 16 15 11 10 18 14 4 3 8 7 6 2 1 9 5
symatm: atom number 17 is reached starting at atom
17 16 18 14 13 15 11 10 12 8 7 9 5 4 6 2 1 3 24 21 27 23 20 26
22 19 25 33 30 36 32 29 35 31 28 34 27 21 24 23 26 20 19 22 25 36 30 33
32 35 29 28 31 34 17 18 16 13 14 15 12 10 11 8 9 7 4 5 6 3 1 2
17 12 13 16 11 15 18 10 14 8 3 4 7 2 6 9 1 5 27 19 23 24 25 20
21 22 26 36 28 32 33 34 29 30 31 35 24 22 23 27 25 26 21 19 20 33 31 32
36 34 35 30 28 29 17 11 14 18 12 15 16 10 13 8 2 5 9 3 6 7 1 4
17 14 11 12 18 15 13 10 16 8 5 2 3 9 6 4 1 7 23 22 24 27 26 25
19 21 20 32 31 33 36 35 34 28 30 29 23 19 27 24 20 25 22 21 26 32 28 36
33 29 34 31 30 35 17 13 12 11 16 15 14 10 18 8 4 3 2 7 6 5 1 9
symatm: atom number 18 is reached starting at atom
18 17 16 15 14 13 12 11 10 9 8 7 6 5 4 3 2 1 27 24 21 26 23 20
25 22 19 36 33 30 35 32 29 34 31 28 24 27 21 20 23 26 25 19 22 33 36 30
29 32 35 34 28 31 16 17 18 15 13 14 11 12 10 7 8 9 6 4 5 2 3 1
13 17 12 15 16 11 14 18 10 4 8 3 6 7 2 5 9 1 23 27 19 20 24 25
26 21 22 32 36 28 29 33 34 35 30 31 23 24 22 26 27 25 20 21 19 32 33 31
35 36 34 29 30 28 14 17 11 15 18 12 13 16 10 5 8 2 6 9 3 4 7 1
11 17 14 15 12 18 16 13 10 2 8 5 6 3 9 7 4 1 24 23 22 25 27 26
20 19 21 33 32 31 34 36 35 29 28 30 27 23 19 25 24 20 26 22 21 36 32 28
34 33 29 35 31 30 12 17 13 15 11 16 18 14 10 3 8 4 6 2 7 9 5 1
symatm: atom number 19 is reached starting at atom
19 21 20 25 27 26 22 24 23 28 30 29 34 36 35 31 33 32 1 7 4 3 9 6
2 8 5 10 16 13 12 18 15 11 17 14 1 4 7 9 3 6 5 8 2 10 13 16
18 12 15 14 17 11 21 19 20 26 27 25 22 23 24 30 28 29 35 36 34 31 32 33
21 22 26 20 24 25 19 23 27 30 31 35 29 33 34 28 32 36 1 5 9 7 2 6
4 8 3 10 14 18 16 11 15 13 17 12 1 2 3 4 5 6 7 8 9 10 11 12
13 14 15 16 17 18 19 22 25 20 23 26 21 24 27 28 31 34 29 32 35 30 33 36
22 19 25 26 23 20 21 27 24 31 28 34 35 32 29 30 36 33 1 3 2 5 4 6
9 8 7 10 12 11 14 13 15 18 17 16 1 9 5 2 7 6 3 8 4 10 18 14
11 16 15 12 17 13 22 21 26 25 24 20 19 27 23 31 30 35 34 33 29 28 36 32
symatm: atom number 20 is reached starting at atom
20 19 21 26 25 27 23 22 24 29 28 30 35 34 36 32 31 33 4 1 7 6 3 9
5 2 8 13 10 16 15 12 18 14 11 17 7 1 4 6 9 3 2 5 8 16 10 13
15 18 12 11 14 17 20 21 19 25 26 27 24 22 23 29 30 28 34 35 36 33 31 32
26 21 22 25 20 24 27 19 23 35 30 31 34 29 33 36 28 32 9 1 5 6 7 2
3 4 8 18 10 14 15 16 11 12 13 17 3 1 2 6 4 5 9 7 8 12 10 11
15 13 14 18 16 17 25 19 22 26 20 23 27 21 24 34 28 31 35 29 32 36 30 33
25 22 19 20 26 23 24 21 27 34 31 28 29 35 32 33 30 36 2 1 3 6 5 4
7 9 8 11 10 12 15 14 13 16 18 17 5 1 9 6 2 7 4 3 8 14 10 18
15 11 16 13 12 17 26 22 21 20 25 24 23 19 27 35 31 30 29 34 33 32 28 36
symatm: atom number 21 is reached starting at atom
21 20 19 27 26 25 24 23 22 30 29 28 36 35 34 33 32 31 7 4 1 9 6 3
8 5 2 16 13 10 18 15 12 17 14 11 4 7 1 3 6 9 8 2 5 13 16 10
12 15 18 17 11 14 19 20 21 27 25 26 23 24 22 28 29 30 36 34 35 32 33 31
22 26 21 24 25 20 23 27 19 31 35 30 33 34 29 32 36 28 5 9 1 2 6 7
8 3 4 14 18 10 11 15 16 17 12 13 2 3 1 5 6 4 8 9 7 11 12 10
14 15 13 17 18 16 22 25 19 23 26 20 24 27 21 31 34 28 32 35 29 33 36 30
19 25 22 23 20 26 27 24 21 28 34 31 32 29 35 36 33 30 3 2 1 4 6 5
8 7 9 12 11 10 13 15 14 17 16 18 9 5 1 7 6 2 8 4 3 18 14 10
16 15 11 17 13 12 21 26 22 24 20 25 27 23 19 30 35 31 33 29 34 36 32 28
symatm: atom number 22 is reached starting at atom
22 24 23 19 21 20 25 27 26 31 33 32 28 30 29 34 36 35 2 8 5 1 7 4
3 9 6 11 17 14 10 16 13 12 18 15 5 8 2 1 4 7 9 3 6 14 17 11
10 13 16 18 12 15 22 23 24 21 19 20 26 27 25 31 32 33 30 28 29 35 36 34
19 23 27 21 22 26 20 24 25 28 32 36 30 31 35 29 33 34 4 8 3 1 5 9
7 2 6 13 17 12 10 14 18 16 11 15 7 8 9 1 2 3 4 5 6 16 17 18
10 11 12 13 14 15 21 24 27 19 22 25 20 23 26 30 33 36 28 31 34 29 32 35
21 27 24 22 19 25 26 23 20 30 36 33 31 28 34 35 32 29 9 8 7 1 3 2
5 4 6 18 17 16 10 12 11 14 13 15 3 8 4 1 9 5 2 7 6 12 17 13
10 18 14 11 16 15 19 27 23 22 21 26 25 24 20 28 36 32 31 30 35 34 33 29
symatm: atom number 23 is reached starting at atom
23 22 24 20 19 21 26 25 27 32 31 33 29 28 30 35 34 36 5 2 8 4 1 7
6 3 9 14 11 17 13 10 16 15 12 18 2 5 8 7 1 4 6 9 3 11 14 17
16 10 13 15 18 12 24 22 23 20 21 19 25 26 27 33 31 32 29 30 28 34 35 36
27 19 23 26 21 22 25 20 24 36 28 32 35 30 31 34 29 33 3 4 8 9 1 5
6 7 2 12 13 17 18 10 14 15 16 11 9 7 8 3 1 2 6 4 5 18 16 17
12 10 11 15 13 14 27 21 24 25 19 22 26 20 23 36 30 33 34 28 31 35 29 32
24 21 27 25 22 19 20 26 23 33 30 36 34 31 28 29 35 32 7 9 8 2 1 3
6 5 4 16 18 17 11 10 12 15 14 13 4 3 8 5 1 9 6 2 7 13 12 17
14 10 18 15 11 16 23 19 27 26 22 21 20 25 24 32 28 36 35 31 30 29 34 33
symatm: atom number 24 is reached starting at atom
24 23 22 21 20 19 27 26 25 33 32 31 30 29 28 36 35 34 8 5 2 7 4 1
9 6 3 17 14 11 16 13 10 18 15 12 8 2 5 4 7 1 3 6 9 17 11 14
13 16 10 12 15 18 23 24 22 19 20 21 27 25 26 32 33 31 28 29 30 36 34 35
23 27 19 22 26 21 24 25 20 32 36 28 31 35 30 33 34 29 8 3 4 5 9 1
2 6 7 17 12 13 14 18 10 11 15 16 8 9 7 2 3 1 5 6 4 17 18 16
11 12 10 14 15 13 24 27 21 22 25 19 23 26 20 33 36 30 31 34 28 32 35 29
27 24 21 19 25 22 23 20 26 36 33 30 28 34 31 32 29 35 8 7 9 3 2 1
4 6 5 17 16 18 12 11 10 13 15 14 8 4 3 9 5 1 7 6 2 17 13 12
18 14 10 16 15 11 27 23 19 21 26 22 24 20 25 36 32 28 30 35 31 33 29 34
symatm: atom number 25 is reached starting at atom
25 27 26 22 24 23 19 21 20 34 36 35 31 33 32 28 30 29 3 9 6 2 8 5
1 7 4 12 18 15 11 17 14 10 16 13 9 3 6 5 8 2 1 4 7 18 12 15
14 17 11 10 13 16 26 27 25 22 23 24 21 19 20 35 36 34 31 32 33 30 28 29
20 24 25 19 23 27 21 22 26 29 33 34 28 32 36 30 31 35 7 2 6 4 8 3
1 5 9 16 11 15 13 17 12 10 14 18 4 5 6 7 8 9 1 2 3 13 14 15
16 17 18 10 11 12 20 23 26 21 24 27 19 22 25 29 32 35 30 33 36 28 31 34
26 23 20 21 27 24 22 19 25 35 32 29 30 36 33 31 28 34 5 4 6 9 8 7
1 3 2 14 13 15 18 17 16 10 12 11 2 7 6 3 8 4 1 9 5 11 16 15
12 17 13 10 18 14 25 24 20 19 27 23 22 21 26 34 33 29 28 36 32 31 30 35
symatm: atom number 26 is reached starting at atom
26 25 27 23 22 24 20 19 21 35 34 36 32 31 33 29 28 30 6 3 9 5 2 8
4 1 7 15 12 18 14 11 17 13 10 16 6 9 3 2 5 8 7 1 4 15 18 12
11 14 17 16 10 13 25 26 27 24 22 23 20 21 19 34 35 36 33 31 32 29 30 28
25 20 24 27 19 23 26 21 22 34 29 33 36 28 32 35 30 31 6 7 2 3 4 8
9 1 5 15 16 11 12 13 17 18 10 14 6 4 5 9 7 8 3 1 2 15 13 14
18 16 17 12 10 11 26 20 23 27 21 24 25 19 22 35 29 32 36 30 33 34 28 31
20 26 23 24 21 27 25 22 19 29 35 32 33 30 36 34 31 28 6 5 4 7 9 8
2 1 3 15 14 13 16 18 17 11 10 12 6 2 7 4 3 8 5 1 9 15 11 16
13 12 17 14 10 18 20 25 24 23 19 27 26 22 21 29 34 33 32 28 36 35 31 30
symatm: atom number 27 is reached starting at atom
27 26 25 24 23 22 21 20 19 36 35 34 33 32 31 30 29 28 9 6 3 8 5 2
7 4 1 18 15 12 17 14 11 16 13 10 3 6 9 8 2 5 4 7 1 12 15 18
17 11 14 13 16 10 27 25 26 23 24 22 19 20 21 36 34 35 32 33 31 28 29 30
24 25 20 23 27 19 22 26 21 33 34 29 32 36 28 31 35 30 2 6 7 8 3 4
5 9 1 11 15 16 17 12 13 14 18 10 5 6 4 8 9 7 2 3 1 14 15 13
17 18 16 11 12 10 23 26 20 24 27 21 22 25 19 32 35 29 33 36 30 31 34 28
23 20 26 27 24 21 19 25 22 32 29 35 36 33 30 28 34 31 4 6 5 8 7 9
3 2 1 13 15 14 17 16 18 12 11 10 7 6 2 8 4 3 9 5 1 16 15 11
17 13 12 18 14 10 24 20 25 27 23 19 21 26 22 33 29 34 36 32 28 30 35 31
symatm: atom number 28 is reached starting at atom
28 30 29 34 36 35 31 33 32 19 21 20 25 27 26 22 24 23 10 16 13 12 18 15
11 17 14 1 7 4 3 9 6 2 8 5 10 13 16 18 12 15 14 17 11 1 4 7
9 3 6 5 8 2 30 28 29 35 36 34 31 32 33 21 19 20 26 27 25 22 23 24
30 31 35 29 33 34 28 32 36 21 22 26 20 24 25 19 23 27 10 14 18 16 11 15
13 17 12 1 5 9 7 2 6 4 8 3 10 11 12 13 14 15 16 17 18 1 2 3
4 5 6 7 8 9 28 31 34 29 32 35 30 33 36 19 22 25 20 23 26 21 24 27
31 28 34 35 32 29 30 36 33 22 19 25 26 23 20 21 27 24 10 12 11 14 13 15
18 17 16 1 3 2 5 4 6 9 8 7 10 18 14 11 16 15 12 17 13 1 9 5
2 7 6 3 8 4 31 30 35 34 33 29 28 36 32 22 21 26 25 24 20 19 27 23
symatm: atom number 29 is reached starting at atom
29 28 30 35 34 36 32 31 33 20 19 21 26 25 27 23 22 24 13 10 16 15 12 18
14 11 17 4 1 7 6 3 9 5 2 8 16 10 13 15 18 12 11 14 17 7 1 4
6 9 3 2 5 8 29 30 28 34 35 36 33 31 32 20 21 19 25 26 27 24 22 23
35 30 31 34 29 33 36 28 32 26 21 22 25 20 24 27 19 23 18 10 14 15 16 11
12 13 17 9 1 5 6 7 2 3 4 8 12 10 11 15 13 14 18 16 17 3 1 2
6 4 5 9 7 8 34 28 31 35 29 32 36 30 33 25 19 22 26 20 23 27 21 24
34 31 28 29 35 32 33 30 36 25 22 19 20 26 23 24 21 27 11 10 12 15 14 13
16 18 17 2 1 3 6 5 4 7 9 8 14 10 18 15 11 16 13 12 17 5 1 9
6 2 7 4 3 8 35 31 30 29 34 33 32 28 36 26 22 21 20 25 24 23 19 27
symatm: atom number 30 is reached starting at atom
30 29 28 36 35 34 33 32 31 21 20 19 27 26 25 24 23 22 16 13 10 18 15 12
17 14 11 7 4 1 9 6 3 8 5 2 13 16 10 12 15 18 17 11 14 4 7 1
3 6 9 8 2 5 28 29 30 36 34 35 32 33 31 19 20 21 27 25 26 23 24 22
31 35 30 33 34 29 32 36 28 22 26 21 24 25 20 23 27 19 14 18 10 11 15 16
17 12 13 5 9 1 2 6 7 8 3 4 11 12 10 14 15 13 17 18 16 2 3 1
5 6 4 8 9 7 31 34 28 32 35 29 33 36 30 22 25 19 23 26 20 24 27 21
28 34 31 32 29 35 36 33 30 19 25 22 23 20 26 27 24 21 12 11 10 13 15 14
17 16 18 3 2 1 4 6 5 8 7 9 18 14 10 16 15 11 17 13 12 9 5 1
7 6 2 8 4 3 30 35 31 33 29 34 36 32 28 21 26 22 24 20 25 27 23 19
symatm: atom number 31 is reached starting at atom
31 33 32 28 30 29 34 36 35 22 24 23 19 21 20 25 27 26 11 17 14 10 16 13
12 18 15 2 8 5 1 7 4 3 9 6 14 17 11 10 13 16 18 12 15 5 8 2
1 4 7 9 3 6 31 32 33 30 28 29 35 36 34 22 23 24 21 19 20 26 27 25
28 32 36 30 31 35 29 33 34 19 23 27 21 22 26 20 24 25 13 17 12 10 14 18
16 11 15 4 8 3 1 5 9 7 2 6 16 17 18 10 11 12 13 14 15 7 8 9
1 2 3 4 5 6 30 33 36 28 31 34 29 32 35 21 24 27 19 22 25 20 23 26
30 36 33 31 28 34 35 32 29 21 27 24 22 19 25 26 23 20 18 17 16 10 12 11
14 13 15 9 8 7 1 3 2 5 4 6 12 17 13 10 18 14 11 16 15 3 8 4
1 9 5 2 7 6 28 36 32 31 30 35 34 33 29 19 27 23 22 21 26 25 24 20
symatm: atom number 32 is reached starting at atom
32 31 33 29 28 30 35 34 36 23 22 24 20 19 21 26 25 27 14 11 17 13 10 16
15 12 18 5 2 8 4 1 7 6 3 9 11 14 17 16 10 13 15 18 12 2 5 8
7 1 4 6 9 3 33 31 32 29 30 28 34 35 36 24 22 23 20 21 19 25 26 27
36 28 32 35 30 31 34 29 33 27 19 23 26 21 22 25 20 24 12 13 17 18 10 14
15 16 11 3 4 8 9 1 5 6 7 2 18 16 17 12 10 11 15 13 14 9 7 8
3 1 2 6 4 5 36 30 33 34 28 31 35 29 32 27 21 24 25 19 22 26 20 23
33 30 36 34 31 28 29 35 32 24 21 27 25 22 19 20 26 23 16 18 17 11 10 12
15 14 13 7 9 8 2 1 3 6 5 4 13 12 17 14 10 18 15 11 16 4 3 8
5 1 9 6 2 7 32 28 36 35 31 30 29 34 33 23 19 27 26 22 21 20 25 24
symatm: atom number 33 is reached starting at atom
33 32 31 30 29 28 36 35 34 24 23 22 21 20 19 27 26 25 17 14 11 16 13 10
18 15 12 8 5 2 7 4 1 9 6 3 17 11 14 13 16 10 12 15 18 8 2 5
4 7 1 3 6 9 32 33 31 28 29 30 36 34 35 23 24 22 19 20 21 27 25 26
32 36 28 31 35 30 33 34 29 23 27 19 22 26 21 24 25 20 17 12 13 14 18 10
11 15 16 8 3 4 5 9 1 2 6 7 17 18 16 11 12 10 14 15 13 8 9 7
2 3 1 5 6 4 33 36 30 31 34 28 32 35 29 24 27 21 22 25 19 23 26 20
36 33 30 28 34 31 32 29 35 27 24 21 19 25 22 23 20 26 17 16 18 12 11 10
13 15 14 8 7 9 3 2 1 4 6 5 17 13 12 18 14 10 16 15 11 8 4 3
9 5 1 7 6 2 36 32 28 30 35 31 33 29 34 27 23 19 21 26 22 24 20 25
symatm: atom number 34 is reached starting at atom
34 36 35 31 33 32 28 30 29 25 27 26 22 24 23 19 21 20 12 18 15 11 17 14
10 16 13 3 9 6 2 8 5 1 7 4 18 12 15 14 17 11 10 13 16 9 3 6
5 8 2 1 4 7 35 36 34 31 32 33 30 28 29 26 27 25 22 23 24 21 19 20
29 33 34 28 32 36 30 31 35 20 24 25 19 23 27 21 22 26 16 11 15 13 17 12
10 14 18 7 2 6 4 8 3 1 5 9 13 14 15 16 17 18 10 11 12 4 5 6
7 8 9 1 2 3 29 32 35 30 33 36 28 31 34 20 23 26 21 24 27 19 22 25
35 32 29 30 36 33 31 28 34 26 23 20 21 27 24 22 19 25 14 13 15 18 17 16
10 12 11 5 4 6 9 8 7 1 3 2 11 16 15 12 17 13 10 18 14 2 7 6
3 8 4 1 9 5 34 33 29 28 36 32 31 30 35 25 24 20 19 27 23 22 21 26
symatm: atom number 35 is reached starting at atom
35 34 36 32 31 33 29 28 30 26 25 27 23 22 24 20 19 21 15 12 18 14 11 17
13 10 16 6 3 9 5 2 8 4 1 7 15 18 12 11 14 17 16 10 13 6 9 3
2 5 8 7 1 4 34 35 36 33 31 32 29 30 28 25 26 27 24 22 23 20 21 19
34 29 33 36 28 32 35 30 31 25 20 24 27 19 23 26 21 22 15 16 11 12 13 17
18 10 14 6 7 2 3 4 8 9 1 5 15 13 14 18 16 17 12 10 11 6 4 5
9 7 8 3 1 2 35 29 32 36 30 33 34 28 31 26 20 23 27 21 24 25 19 22
29 35 32 33 30 36 34 31 28 20 26 23 24 21 27 25 22 19 15 14 13 16 18 17
11 10 12 6 5 4 7 9 8 2 1 3 15 11 16 13 12 17 14 10 18 6 2 7
4 3 8 5 1 9 29 34 33 32 28 36 35 31 30 20 25 24 23 19 27 26 22 21
symatm: atom number 36 is reached starting at atom
36 35 34 33 32 31 30 29 28 27 26 25 24 23 22 21 20 19 18 15 12 17 14 11
16 13 10 9 6 3 8 5 2 7 4 1 12 15 18 17 11 14 13 16 10 3 6 9
8 2 5 4 7 1 36 34 35 32 33 31 28 29 30 27 25 26 23 24 22 19 20 21
33 34 29 32 36 28 31 35 30 24 25 20 23 27 19 22 26 21 11 15 16 17 12 13
14 18 10 2 6 7 8 3 4 5 9 1 14 15 13 17 18 16 11 12 10 5 6 4
8 9 7 2 3 1 32 35 29 33 36 30 31 34 28 23 26 20 24 27 21 22 25 19
32 29 35 36 33 30 28 34 31 23 20 26 27 24 21 19 25 22 13 15 14 17 16 18
12 11 10 4 6 5 8 7 9 3 2 1 16 15 11 17 13 12 18 14 10 7 6 2
8 4 3 9 5 1 33 29 34 36 32 28 30 35 31 24 20 25 27 23 19 21 26 22
symatm: atom number 37 is reached starting at atom
37 39 38 43 45 44 40 42 41 46 48 47 52 54 53 49 51 50 64 70 67 66 72 69
65 71 68 55 61 58 57 63 60 56 62 59 67 70 64 66 69 72 71 65 68 58 61 55
57 60 63 62 56 59 37 38 39 45 43 44 41 42 40 46 47 48 54 52 53 50 51 49
37 41 45 39 40 44 38 42 43 46 50 54 48 49 53 47 51 52 67 71 66 64 68 72
70 65 69 58 62 57 55 59 63 61 56 60 64 65 66 67 68 69 70 71 72 55 56 57
58 59 60 61 62 63 37 40 43 38 41 44 39 42 45 46 49 52 47 50 53 48 51 54
37 43 40 41 38 44 45 42 39 46 52 49 50 47 53 54 51 48 66 65 64 67 69 68
71 70 72 57 56 55 58 60 59 62 61 63 66 71 67 64 72 68 65 70 69 57 62 58
55 63 59 56 61 60 37 45 41 40 39 44 43 42 38 46 54 50 49 48 53 52 51 47
symatm: atom number 38 is reached starting at atom
38 37 39 44 43 45 41 40 42 47 46 48 53 52 54 50 49 51 67 64 70 69 66 72
68 65 71 58 55 61 60 57 63 59 56 62 64 67 70 72 66 69 68 71 65 55 58 61
63 57 60 59 62 56 39 37 38 44 45 43 40 41 42 48 46 47 53 54 52 49 50 51
45 37 41 44 39 40 43 38 42 54 46 50 53 48 49 52 47 51 66 67 71 72 64 68
69 70 65 57 58 62 63 55 59 60 61 56 66 64 65 69 67 68 72 70 71 57 55 56
60 58 59 63 61 62 43 37 40 44 38 41 45 39 42 52 46 49 53 47 50 54 48 51
40 37 43 44 41 38 39 45 42 49 46 52 53 50 47 48 54 51 64 66 65 68 67 69
72 71 70 55 57 56 59 58 60 63 62 61 67 66 71 68 64 72 69 65 70 58 57 62
59 55 63 60 56 61 41 37 45 44 40 39 38 43 42 50 46 54 53 49 48 47 52 51
symatm: atom number 39 is reached starting at atom
39 38 37 45 44 43 42 41 40 48 47 46 54 53 52 51 50 49 70 67 64 72 69 66
71 68 65 61 58 55 63 60 57 62 59 56 70 64 67 69 72 66 65 68 71 61 55 58
60 63 57 56 59 62 38 39 37 43 44 45 42 40 41 47 48 46 52 53 54 51 49 50
41 45 37 40 44 39 42 43 38 50 54 46 49 53 48 51 52 47 71 66 67 68 72 64
65 69 70 62 57 58 59 63 55 56 60 61 65 66 64 68 69 67 71 72 70 56 57 55
59 60 58 62 63 61 40 43 37 41 44 38 42 45 39 49 52 46 50 53 47 51 54 48
43 40 37 38 44 41 42 39 45 52 49 46 47 53 50 51 48 54 65 64 66 69 68 67
70 72 71 56 55 57 60 59 58 61 63 62 71 67 66 72 68 64 70 69 65 62 58 57
63 59 55 61 60 56 45 41 37 39 44 40 42 38 43 54 50 46 48 53 49 51 47 52
symatm: atom number 40 is reached starting at atom
40 42 41 37 39 38 43 45 44 49 51 50 46 48 47 52 54 53 65 71 68 64 70 67
66 72 69 56 62 59 55 61 58 57 63 60 71 65 68 67 70 64 66 69 72 62 56 59
58 61 55 57 60 63 41 42 40 37 38 39 45 43 44 50 51 49 46 47 48 54 52 53
38 42 43 37 41 45 39 40 44 47 51 52 46 50 54 48 49 53 70 65 69 67 71 66
64 68 72 61 56 60 58 62 57 55 59 63 70 71 72 64 65 66 67 68 69 61 62 63
55 56 57 58 59 60 39 42 45 37 40 43 38 41 44 48 51 54 46 49 52 47 50 53
45 42 39 37 43 40 41 38 44 54 51 48 46 52 49 50 47 53 71 70 72 66 65 64
67 69 68 62 61 63 57 56 55 58 60 59 65 70 69 66 71 67 64 72 68 56 61 60
57 62 58 55 63 59 43 42 38 37 45 41 40 39 44 52 51 47 46 54 50 49 48 53
symatm: atom number 41 is reached starting at atom
41 40 42 38 37 39 44 43 45 50 49 51 47 46 48 53 52 54 68 65 71 67 64 70
69 66 72 59 56 62 58 55 61 60 57 63 68 71 65 64 67 70 72 66 69 59 62 56
55 58 61 63 57 60 40 41 42 39 37 38 44 45 43 49 50 51 48 46 47 53 54 52
43 38 42 45 37 41 44 39 40 52 47 51 54 46 50 53 48 49 69 70 65 66 67 71
72 64 68 60 61 56 57 58 62 63 55 59 72 70 71 66 64 65 69 67 68 63 61 62
57 55 56 60 58 59 45 39 42 43 37 40 44 38 41 54 48 51 52 46 49 53 47 50
39 45 42 40 37 43 44 41 38 48 54 51 49 46 52 53 50 47 72 71 70 64 66 65
68 67 69 63 62 61 55 57 56 59 58 60 69 65 70 67 66 71 68 64 72 60 56 61
58 57 62 59 55 63 38 43 42 41 37 45 44 40 39 47 52 51 50 46 54 53 49 48
symatm: atom number 42 is reached starting at atom
42 41 40 39 38 37 45 44 43 51 50 49 48 47 46 54 53 52 71 68 65 70 67 64
72 69 66 62 59 56 61 58 55 63 60 57 65 68 71 70 64 67 69 72 66 56 59 62
61 55 58 60 63 57 42 40 41 38 39 37 43 44 45 51 49 50 47 48 46 52 53 54
42 43 38 41 45 37 40 44 39 51 52 47 50 54 46 49 53 48 65 69 70 71 66 67
68 72 64 56 60 61 62 57 58 59 63 55 71 72 70 65 66 64 68 69 67 62 63 61
56 57 55 59 60 58 42 45 39 40 43 37 41 44 38 51 54 48 49 52 46 50 53 47
42 39 45 43 40 37 38 44 41 51 48 54 52 49 46 47 53 50 70 72 71 65 64 66
69 68 67 61 63 62 56 55 57 60 59 58 70 69 65 71 67 66 72 68 64 61 60 56
62 58 57 63 59 55 42 38 43 45 41 37 39 44 40 51 47 52 54 50 46 48 53 49
symatm: atom number 43 is reached starting at atom
43 45 44 40 42 41 37 39 38 52 54 53 49 51 50 46 48 47 66 72 69 65 71 68
64 70 67 57 63 60 56 62 59 55 61 58 66 69 72 71 65 68 67 70 64 57 60 63
62 56 59 58 61 55 45 43 44 41 42 40 37 38 39 54 52 53 50 51 49 46 47 48
39 40 44 38 42 43 37 41 45 48 49 53 47 51 52 46 50 54 64 68 72 70 65 69
67 71 66 55 59 63 61 56 60 58 62 57 67 68 69 70 71 72 64 65 66 58 59 60
61 62 63 55 56 57 38 41 44 39 42 45 37 40 43 47 50 53 48 51 54 46 49 52
41 38 44 45 42 39 37 43 40 50 47 53 54 51 48 46 52 49 67 69 68 71 70 72
66 65 64 58 60 59 62 61 63 57 56 55 64 72 68 65 70 69 66 71 67 55 63 59
56 61 60 57 62 58 40 39 44 43 42 38 37 45 41 49 48 53 52 51 47 46 54 50
symatm: atom number 44 is reached starting at atom
44 43 45 41 40 42 38 37 39 53 52 54 50 49 51 47 46 48 69 66 72 68 65 71
67 64 70 60 57 63 59 56 62 58 55 61 72 66 69 68 71 65 64 67 70 63 57 60
59 62 56 55 58 61 44 45 43 40 41 42 39 37 38 53 54 52 49 50 51 48 46 47
44 39 40 43 38 42 45 37 41 53 48 49 52 47 51 54 46 50 72 64 68 69 70 65
66 67 71 63 55 59 60 61 56 57 58 62 69 67 68 72 70 71 66 64 65 60 58 59
63 61 62 57 55 56 44 38 41 45 39 42 43 37 40 53 47 50 54 48 51 52 46 49
44 41 38 39 45 42 40 37 43 53 50 47 48 54 51 49 46 52 68 67 69 72 71 70
64 66 65 59 58 60 63 62 61 55 57 56 68 64 72 69 65 70 67 66 71 59 55 63
60 56 61 58 57 62 44 40 39 38 43 42 41 37 45 53 49 48 47 52 51 50 46 54
symatm: atom number 45 is reached starting at atom
45 44 43 42 41 40 39 38 37 54 53 52 51 50 49 48 47 46 72 69 66 71 68 65
70 67 64 63 60 57 62 59 56 61 58 55 69 72 66 65 68 71 70 64 67 60 63 57
56 59 62 61 55 58 43 44 45 42 40 41 38 39 37 52 53 54 51 49 50 47 48 46
40 44 39 42 43 38 41 45 37 49 53 48 51 52 47 50 54 46 68 72 64 65 69 70
71 66 67 59 63 55 56 60 61 62 57 58 68 69 67 71 72 70 65 66 64 59 60 58
62 63 61 56 57 55 41 44 38 42 45 39 40 43 37 50 53 47 51 54 48 49 52 46
38 44 41 42 39 45 43 40 37 47 53 50 51 48 54 52 49 46 69 68 67 70 72 71
65 64 66 60 59 58 61 63 62 56 55 57 72 68 64 70 69 65 71 67 66 63 59 55
61 60 56 62 58 57 39 44 40 42 38 43 45 41 37 48 53 49 51 47 52 54 50 46
symatm: atom number 46 is reached starting at atom
46 48 47 52 54 53 49 51 50 37 39 38 43 45 44 40 42 41 55 61 58 57 63 60
56 62 59 64 70 67 66 72 69 65 71 68 58 61 55 57 60 63 62 56 59 67 70 64
66 69 72 71 65 68 46 47 48 54 52 53 50 51 49 37 38 39 45 43 44 41 42 40
46 50 54 48 49 53 47 51 52 37 41 45 39 40 44 38 42 43 58 62 57 55 59 63
61 56 60 67 71 66 64 68 72 70 65 69 55 56 57 58 59 60 61 62 63 64 65 66
67 68 69 70 71 72 46 49 52 47 50 53 48 51 54 37 40 43 38 41 44 39 42 45
46 52 49 50 47 53 54 51 48 37 43 40 41 38 44 45 42 39 57 56 55 58 60 59
62 61 63 66 65 64 67 69 68 71 70 72 57 62 58 55 63 59 56 61 60 66 71 67
64 72 68 65 70 69 46 54 50 49 48 53 52 51 47 37 45 41 40 39 44 43 42 38
symatm: atom number 47 is reached starting at atom
47 46 48 53 52 54 50 49 51 38 37 39 44 43 45 41 40 42 58 55 61 60 57 63
59 56 62 67 64 70 69 66 72 68 65 71 55 58 61 63 57 60 59 62 56 64 67 70
72 66 69 68 71 65 48 46 47 53 54 52 49 50 51 39 37 38 44 45 43 40 41 42
54 46 50 53 48 49 52 47 51 45 37 41 44 39 40 43 38 42 57 58 62 63 55 59
60 61 56 66 67 71 72 64 68 69 70 65 57 55 56 60 58 59 63 61 62 66 64 65
69 67 68 72 70 71 52 46 49 53 47 50 54 48 51 43 37 40 44 38 41 45 39 42
49 46 52 53 50 47 48 54 51 40 37 43 44 41 38 39 45 42 55 57 56 59 58 60
63 62 61 64 66 65 68 67 69 72 71 70 58 57 62 59 55 63 60 56 61 67 66 71
68 64 72 69 65 70 50 46 54 53 49 48 47 52 51 41 37 45 44 40 39 38 43 42
symatm: atom number 48 is reached starting at atom
48 47 46 54 53 52 51 50 49 39 38 37 45 44 43 42 41 40 61 58 55 63 60 57
62 59 56 70 67 64 72 69 66 71 68 65 61 55 58 60 63 57 56 59 62 70 64 67
69 72 66 65 68 71 47 48 46 52 53 54 51 49 50 38 39 37 43 44 45 42 40 41
50 54 46 49 53 48 51 52 47 41 45 37 40 44 39 42 43 38 62 57 58 59 63 55
56 60 61 71 66 67 68 72 64 65 69 70 56 57 55 59 60 58 62 63 61 65 66 64
68 69 67 71 72 70 49 52 46 50 53 47 51 54 48 40 43 37 41 44 38 42 45 39
52 49 46 47 53 50 51 48 54 43 40 37 38 44 41 42 39 45 56 55 57 60 59 58
61 63 62 65 64 66 69 68 67 70 72 71 62 58 57 63 59 55 61 60 56 71 67 66
72 68 64 70 69 65 54 50 46 48 53 49 51 47 52 45 41 37 39 44 40 42 38 43
symatm: atom number 49 is reached starting at atom
49 51 50 46 48 47 52 54 53 40 42 41 37 39 38 43 45 44 56 62 59 55 61 58
57 63 60 65 71 68 64 70 67 66 72 69 62 56 59 58 61 55 57 60 63 71 65 68
67 70 64 66 69 72 50 51 49 46 47 48 54 52 53 41 42 40 37 38 39 45 43 44
47 51 52 46 50 54 48 49 53 38 42 43 37 41 45 39 40 44 61 56 60 58 62 57
55 59 63 70 65 69 67 71 66 64 68 72 61 62 63 55 56 57 58 59 60 70 71 72
64 65 66 67 68 69 48 51 54 46 49 52 47 50 53 39 42 45 37 40 43 38 41 44
54 51 48 46 52 49 50 47 53 45 42 39 37 43 40 41 38 44 62 61 63 57 56 55
58 60 59 71 70 72 66 65 64 67 69 68 56 61 60 57 62 58 55 63 59 65 70 69
66 71 67 64 72 68 52 51 47 46 54 50 49 48 53 43 42 38 37 45 41 40 39 44
symatm: atom number 50 is reached starting at atom
50 49 51 47 46 48 53 52 54 41 40 42 38 37 39 44 43 45 59 56 62 58 55 61
60 57 63 68 65 71 67 64 70 69 66 72 59 62 56 55 58 61 63 57 60 68 71 65
64 67 70 72 66 69 49 50 51 48 46 47 53 54 52 40 41 42 39 37 38 44 45 43
52 47 51 54 46 50 53 48 49 43 38 42 45 37 41 44 39 40 60 61 56 57 58 62
63 55 59 69 70 65 66 67 71 72 64 68 63 61 62 57 55 56 60 58 59 72 70 71
66 64 65 69 67 68 54 48 51 52 46 49 53 47 50 45 39 42 43 37 40 44 38 41
48 54 51 49 46 52 53 50 47 39 45 42 40 37 43 44 41 38 63 62 61 55 57 56
59 58 60 72 71 70 64 66 65 68 67 69 60 56 61 58 57 62 59 55 63 69 65 70
67 66 71 68 64 72 47 52 51 50 46 54 53 49 48 38 43 42 41 37 45 44 40 39
symatm: atom number 51 is reached starting at atom
51 50 49 48 47 46 54 53 52 42 41 40 39 38 37 45 44 43 62 59 56 61 58 55
63 60 57 71 68 65 70 67 64 72 69 66 56 59 62 61 55 58 60 63 57 65 68 71
70 64 67 69 72 66 51 49 50 47 48 46 52 53 54 42 40 41 38 39 37 43 44 45
51 52 47 50 54 46 49 53 48 42 43 38 41 45 37 40 44 39 56 60 61 62 57 58
59 63 55 65 69 70 71 66 67 68 72 64 62 63 61 56 57 55 59 60 58 71 72 70
65 66 64 68 69 67 51 54 48 49 52 46 50 53 47 42 45 39 40 43 37 41 44 38
51 48 54 52 49 46 47 53 50 42 39 45 43 40 37 38 44 41 61 63 62 56 55 57
60 59 58 70 72 71 65 64 66 69 68 67 61 60 56 62 58 57 63 59 55 70 69 65
71 67 66 72 68 64 51 47 52 54 50 46 48 53 49 42 38 43 45 41 37 39 44 40
symatm: atom number 52 is reached starting at atom
52 54 53 49 51 50 46 48 47 43 45 44 40 42 41 37 39 38 57 63 60 56 62 59
55 61 58 66 72 69 65 71 68 64 70 67 57 60 63 62 56 59 58 61 55 66 69 72
71 65 68 67 70 64 54 52 53 50 51 49 46 47 48 45 43 44 41 42 40 37 38 39
48 49 53 47 51 52 46 50 54 39 40 44 38 42 43 37 41 45 55 59 63 61 56 60
58 62 57 64 68 72 70 65 69 67 71 66 58 59 60 61 62 63 55 56 57 67 68 69
70 71 72 64 65 66 47 50 53 48 51 54 46 49 52 38 41 44 39 42 45 37 40 43
50 47 53 54 51 48 46 52 49 41 38 44 45 42 39 37 43 40 58 60 59 62 61 63
57 56 55 67 69 68 71 70 72 66 65 64 55 63 59 56 61 60 57 62 58 64 72 68
65 70 69 66 71 67 49 48 53 52 51 47 46 54 50 40 39 44 43 42 38 37 45 41
symatm: atom number 53 is reached starting at atom
53 52 54 50 49 51 47 46 48 44 43 45 41 40 42 38 37 39 60 57 63 59 56 62
58 55 61 69 66 72 68 65 71 67 64 70 63 57 60 59 62 56 55 58 61 72 66 69
68 71 65 64 67 70 53 54 52 49 50 51 48 46 47 44 45 43 40 41 42 39 37 38
53 48 49 52 47 51 54 46 50 44 39 40 43 38 42 45 37 41 63 55 59 60 61 56
57 58 62 72 64 68 69 70 65 66 67 71 60 58 59 63 61 62 57 55 56 69 67 68
72 70 71 66 64 65 53 47 50 54 48 51 52 46 49 44 38 41 45 39 42 43 37 40
53 50 47 48 54 51 49 46 52 44 41 38 39 45 42 40 37 43 59 58 60 63 62 61
55 57 56 68 67 69 72 71 70 64 66 65 59 55 63 60 56 61 58 57 62 68 64 72
69 65 70 67 66 71 53 49 48 47 52 51 50 46 54 44 40 39 38 43 42 41 37 45
symatm: atom number 54 is reached starting at atom
54 53 52 51 50 49 48 47 46 45 44 43 42 41 40 39 38 37 63 60 57 62 59 56
61 58 55 72 69 66 71 68 65 70 67 64 60 63 57 56 59 62 61 55 58 69 72 66
65 68 71 70 64 67 52 53 54 51 49 50 47 48 46 43 44 45 42 40 41 38 39 37
49 53 48 51 52 47 50 54 46 40 44 39 42 43 38 41 45 37 59 63 55 56 60 61
62 57 58 68 72 64 65 69 70 71 66 67 59 60 58 62 63 61 56 57 55 68 69 67
71 72 70 65 66 64 50 53 47 51 54 48 49 52 46 41 44 38 42 45 39 40 43 37
47 53 50 51 48 54 52 49 46 38 44 41 42 39 45 43 40 37 60 59 58 61 63 62
56 55 57 69 68 67 70 72 71 65 64 66 63 59 55 61 60 56 62 58 57 72 68 64
70 69 65 71 67 66 48 53 49 51 47 52 54 50 46 39 44 40 42 38 43 45 41 37
symatm: atom number 55 is reached starting at atom
55 57 56 61 63 62 58 60 59 64 66 65 70 72 71 67 69 68 37 43 40 39 45 42
38 44 41 46 52 49 48 54 51 47 53 50 37 40 43 45 39 42 41 44 38 46 49 52
54 48 51 50 53 47 57 55 56 62 63 61 58 59 60 66 64 65 71 72 70 67 68 69
57 58 62 56 60 61 55 59 63 66 67 71 65 69 70 64 68 72 37 41 45 43 38 42
40 44 39 46 50 54 52 47 51 49 53 48 37 38 39 40 41 42 43 44 45 46 47 48
49 50 51 52 53 54 55 58 61 56 59 62 57 60 63 64 67 70 65 68 71 66 69 72
58 55 61 62 59 56 57 63 60 67 64 70 71 68 65 66 72 69 37 39 38 41 40 42
45 44 43 46 48 47 50 49 51 54 53 52 37 45 41 38 43 42 39 44 40 46 54 50
47 52 51 48 53 49 58 57 62 61 60 56 55 63 59 67 66 71 70 69 65 64 72 68
symatm: atom number 56 is reached starting at atom
56 55 57 62 61 63 59 58 60 65 64 66 71 70 72 68 67 69 40 37 43 42 39 45
41 38 44 49 46 52 51 48 54 50 47 53 43 37 40 42 45 39 38 41 44 52 46 49
51 54 48 47 50 53 56 57 55 61 62 63 60 58 59 65 66 64 70 71 72 69 67 68
62 57 58 61 56 60 63 55 59 71 66 67 70 65 69 72 64 68 45 37 41 42 43 38
39 40 44 54 46 50 51 52 47 48 49 53 39 37 38 42 40 41 45 43 44 48 46 47
51 49 50 54 52 53 61 55 58 62 56 59 63 57 60 70 64 67 71 65 68 72 66 69
61 58 55 56 62 59 60 57 63 70 67 64 65 71 68 69 66 72 38 37 39 42 41 40
43 45 44 47 46 48 51 50 49 52 54 53 41 37 45 42 38 43 40 39 44 50 46 54
51 47 52 49 48 53 62 58 57 56 61 60 59 55 63 71 67 66 65 70 69 68 64 72
symatm: atom number 57 is reached starting at atom
57 56 55 63 62 61 60 59 58 66 65 64 72 71 70 69 68 67 43 40 37 45 42 39
44 41 38 52 49 46 54 51 48 53 50 47 40 43 37 39 42 45 44 38 41 49 52 46
48 51 54 53 47 50 55 56 57 63 61 62 59 60 58 64 65 66 72 70 71 68 69 67
58 62 57 60 61 56 59 63 55 67 71 66 69 70 65 68 72 64 41 45 37 38 42 43
44 39 40 50 54 46 47 51 52 53 48 49 38 39 37 41 42 40 44 45 43 47 48 46
50 51 49 53 54 52 58 61 55 59 62 56 60 63 57 67 70 64 68 71 65 69 72 66
55 61 58 59 56 62 63 60 57 64 70 67 68 65 71 72 69 66 39 38 37 40 42 41
44 43 45 48 47 46 49 51 50 53 52 54 45 41 37 43 42 38 44 40 39 54 50 46
52 51 47 53 49 48 57 62 58 60 56 61 63 59 55 66 71 67 69 65 70 72 68 64
symatm: atom number 58 is reached starting at atom
58 60 59 55 57 56 61 63 62 67 69 68 64 66 65 70 72 71 38 44 41 37 43 40
39 45 42 47 53 50 46 52 49 48 54 51 41 44 38 37 40 43 45 39 42 50 53 47
46 49 52 54 48 51 58 59 60 57 55 56 62 63 61 67 68 69 66 64 65 71 72 70
55 59 63 57 58 62 56 60 61 64 68 72 66 67 71 65 69 70 40 44 39 37 41 45
43 38 42 49 53 48 46 50 54 52 47 51 43 44 45 37 38 39 40 41 42 52 53 54
46 47 48 49 50 51 57 60 63 55 58 61 56 59 62 66 69 72 64 67 70 65 68 71
57 63 60 58 55 61 62 59 56 66 72 69 67 64 70 71 68 65 45 44 43 37 39 38
41 40 42 54 53 52 46 48 47 50 49 51 39 44 40 37 45 41 38 43 42 48 53 49
46 54 50 47 52 51 55 63 59 58 57 62 61 60 56 64 72 68 67 66 71 70 69 65
symatm: atom number 59 is reached starting at atom
59 58 60 56 55 57 62 61 63 68 67 69 65 64 66 71 70 72 41 38 44 40 37 43
42 39 45 50 47 53 49 46 52 51 48 54 38 41 44 43 37 40 42 45 39 47 50 53
52 46 49 51 54 48 60 58 59 56 57 55 61 62 63 69 67 68 65 66 64 70 71 72
63 55 59 62 57 58 61 56 60 72 64 68 71 66 67 70 65 69 39 40 44 45 37 41
42 43 38 48 49 53 54 46 50 51 52 47 45 43 44 39 37 38 42 40 41 54 52 53
48 46 47 51 49 50 63 57 60 61 55 58 62 56 59 72 66 69 70 64 67 71 65 68
60 57 63 61 58 55 56 62 59 69 66 72 70 67 64 65 71 68 43 45 44 38 37 39
42 41 40 52 54 53 47 46 48 51 50 49 40 39 44 41 37 45 42 38 43 49 48 53
50 46 54 51 47 52 59 55 63 62 58 57 56 61 60 68 64 72 71 67 66 65 70 69
symatm: atom number 60 is reached starting at atom
60 59 58 57 56 55 63 62 61 69 68 67 66 65 64 72 71 70 44 41 38 43 40 37
45 42 39 53 50 47 52 49 46 54 51 48 44 38 41 40 43 37 39 42 45 53 47 50
49 52 46 48 51 54 59 60 58 55 56 57 63 61 62 68 69 67 64 65 66 72 70 71
59 63 55 58 62 57 60 61 56 68 72 64 67 71 66 69 70 65 44 39 40 41 45 37
38 42 43 53 48 49 50 54 46 47 51 52 44 45 43 38 39 37 41 42 40 53 54 52
47 48 46 50 51 49 60 63 57 58 61 55 59 62 56 69 72 66 67 70 64 68 71 65
63 60 57 55 61 58 59 56 62 72 69 66 64 70 67 68 65 71 44 43 45 39 38 37
40 42 41 53 52 54 48 47 46 49 51 50 44 40 39 45 41 37 43 42 38 53 49 48
54 50 46 52 51 47 63 59 55 57 62 58 60 56 61 72 68 64 66 71 67 69 65 70
symatm: atom number 61 is reached starting at atom
61 63 62 58 60 59 55 57 56 70 72 71 67 69 68 64 66 65 39 45 42 38 44 41
37 43 40 48 54 51 47 53 50 46 52 49 45 39 42 41 44 38 37 40 43 54 48 51
50 53 47 46 49 52 62 63 61 58 59 60 57 55 56 71 72 70 67 68 69 66 64 65
56 60 61 55 59 63 57 58 62 65 69 70 64 68 72 66 67 71 43 38 42 40 44 39
37 41 45 52 47 51 49 53 48 46 50 54 40 41 42 43 44 45 37 38 39 49 50 51
52 53 54 46 47 48 56 59 62 57 60 63 55 58 61 65 68 71 66 69 72 64 67 70
62 59 56 57 63 60 58 55 61 71 68 65 66 72 69 67 64 70 41 40 42 45 44 43
37 39 38 50 49 51 54 53 52 46 48 47 38 43 42 39 44 40 37 45 41 47 52 51
48 53 49 46 54 50 61 60 56 55 63 59 58 57 62 70 69 65 64 72 68 67 66 71
symatm: atom number 62 is reached starting at atom
62 61 63 59 58 60 56 55 57 71 70 72 68 67 69 65 64 66 42 39 45 41 38 44
40 37 43 51 48 54 50 47 53 49 46 52 42 45 39 38 41 44 43 37 40 51 54 48
47 50 53 52 46 49 61 62 63 60 58 59 56 57 55 70 71 72 69 67 68 65 66 64
61 56 60 63 55 59 62 57 58 70 65 69 72 64 68 71 66 67 42 43 38 39 40 44
45 37 41 51 52 47 48 49 53 54 46 50 42 40 41 45 43 44 39 37 38 51 49 50
54 52 53 48 46 47 62 56 59 63 57 60 61 55 58 71 65 68 72 66 69 70 64 67
56 62 59 60 57 63 61 58 55 65 71 68 69 66 72 70 67 64 42 41 40 43 45 44
38 37 39 51 50 49 52 54 53 47 46 48 42 38 43 40 39 44 41 37 45 51 47 52
49 48 53 50 46 54 56 61 60 59 55 63 62 58 57 65 70 69 68 64 72 71 67 66
symatm: atom number 63 is reached starting at atom
63 62 61 60 59 58 57 56 55 72 71 70 69 68 67 66 65 64 45 42 39 44 41 38
43 40 37 54 51 48 53 50 47 52 49 46 39 42 45 44 38 41 40 43 37 48 51 54
53 47 50 49 52 46 63 61 62 59 60 58 55 56 57 72 70 71 68 69 67 64 65 66
60 61 56 59 63 55 58 62 57 69 70 65 68 72 64 67 71 66 38 42 43 44 39 40
41 45 37 47 51 52 53 48 49 50 54 46 41 42 40 44 45 43 38 39 37 50 51 49
53 54 52 47 48 46 59 62 56 60 63 57 58 61 55 68 71 65 69 72 66 67 70 64
59 56 62 63 60 57 55 61 58 68 65 71 72 69 66 64 70 67 40 42 41 44 43 45
39 38 37 49 51 50 53 52 54 48 47 46 43 42 38 44 40 39 45 41 37 52 51 47
53 49 48 54 50 46 60 56 61 63 59 55 57 62 58 69 65 70 72 68 64 66 71 67
symatm: atom number 64 is reached starting at atom
64 66 65 70 72 71 67 69 68 55 57 56 61 63 62 58 60 59 46 52 49 48 54 51
47 53 50 37 43 40 39 45 42 38 44 41 46 49 52 54 48 51 50 53 47 37 40 43
45 39 42 41 44 38 66 64 65 71 72 70 67 68 69 57 55 56 62 63 61 58 59 60
66 67 71 65 69 70 64 68 72 57 58 62 56 60 61 55 59 63 46 50 54 52 47 51
49 53 48 37 41 45 43 38 42 40 44 39 46 47 48 49 50 51 52 53 54 37 38 39
40 41 42 43 44 45 64 67 70 65 68 71 66 69 72 55 58 61 56 59 62 57 60 63
67 64 70 71 68 65 66 72 69 58 55 61 62 59 56 57 63 60 46 48 47 50 49 51
54 53 52 37 39 38 41 40 42 45 44 43 46 54 50 47 52 51 48 53 49 37 45 41
38 43 42 39 44 40 67 66 71 70 69 65 64 72 68 58 57 62 61 60 56 55 63 59
symatm: atom number 65 is reached starting at atom
65 64 66 71 70 72 68 67 69 56 55 57 62 61 63 59 58 60 49 46 52 51 48 54
50 47 53 40 37 43 42 39 45 41 38 44 52 46 49 51 54 48 47 50 53 43 37 40
42 45 39 38 41 44 65 66 64 70 71 72 69 67 68 56 57 55 61 62 63 60 58 59
71 66 67 70 65 69 72 64 68 62 57 58 61 56 60 63 55 59 54 46 50 51 52 47
48 49 53 45 37 41 42 43 38 39 40 44 48 46 47 51 49 50 54 52 53 39 37 38
42 40 41 45 43 44 70 64 67 71 65 68 72 66 69 61 55 58 62 56 59 63 57 60
70 67 64 65 71 68 69 66 72 61 58 55 56 62 59 60 57 63 47 46 48 51 50 49
52 54 53 38 37 39 42 41 40 43 45 44 50 46 54 51 47 52 49 48 53 41 37 45
42 38 43 40 39 44 71 67 66 65 70 69 68 64 72 62 58 57 56 61 60 59 55 63
symatm: atom number 66 is reached starting at atom
66 65 64 72 71 70 69 68 67 57 56 55 63 62 61 60 59 58 52 49 46 54 51 48
53 50 47 43 40 37 45 42 39 44 41 38 49 52 46 48 51 54 53 47 50 40 43 37
39 42 45 44 38 41 64 65 66 72 70 71 68 69 67 55 56 57 63 61 62 59 60 58
67 71 66 69 70 65 68 72 64 58 62 57 60 61 56 59 63 55 50 54 46 47 51 52
53 48 49 41 45 37 38 42 43 44 39 40 47 48 46 50 51 49 53 54 52 38 39 37
41 42 40 44 45 43 67 70 64 68 71 65 69 72 66 58 61 55 59 62 56 60 63 57
64 70 67 68 65 71 72 69 66 55 61 58 59 56 62 63 60 57 48 47 46 49 51 50
53 52 54 39 38 37 40 42 41 44 43 45 54 50 46 52 51 47 53 49 48 45 41 37
43 42 38 44 40 39 66 71 67 69 65 70 72 68 64 57 62 58 60 56 61 63 59 55
symatm: atom number 67 is reached starting at atom
67 69 68 64 66 65 70 72 71 58 60 59 55 57 56 61 63 62 47 53 50 46 52 49
48 54 51 38 44 41 37 43 40 39 45 42 50 53 47 46 49 52 54 48 51 41 44 38
37 40 43 45 39 42 67 68 69 66 64 65 71 72 70 58 59 60 57 55 56 62 63 61
64 68 72 66 67 71 65 69 70 55 59 63 57 58 62 56 60 61 49 53 48 46 50 54
52 47 51 40 44 39 37 41 45 43 38 42 52 53 54 46 47 48 49 50 51 43 44 45
37 38 39 40 41 42 66 69 72 64 67 70 65 68 71 57 60 63 55 58 61 56 59 62
66 72 69 67 64 70 71 68 65 57 63 60 58 55 61 62 59 56 54 53 52 46 48 47
50 49 51 45 44 43 37 39 38 41 40 42 48 53 49 46 54 50 47 52 51 39 44 40
37 45 41 38 43 42 64 72 68 67 66 71 70 69 65 55 63 59 58 57 62 61 60 56
symatm: atom number 68 is reached starting at atom
68 67 69 65 64 66 71 70 72 59 58 60 56 55 57 62 61 63 50 47 53 49 46 52
51 48 54 41 38 44 40 37 43 42 39 45 47 50 53 52 46 49 51 54 48 38 41 44
43 37 40 42 45 39 69 67 68 65 66 64 70 71 72 60 58 59 56 57 55 61 62 63
72 64 68 71 66 67 70 65 69 63 55 59 62 57 58 61 56 60 48 49 53 54 46 50
51 52 47 39 40 44 45 37 41 42 43 38 54 52 53 48 46 47 51 49 50 45 43 44
39 37 38 42 40 41 72 66 69 70 64 67 71 65 68 63 57 60 61 55 58 62 56 59
69 66 72 70 67 64 65 71 68 60 57 63 61 58 55 56 62 59 52 54 53 47 46 48
51 50 49 43 45 44 38 37 39 42 41 40 49 48 53 50 46 54 51 47 52 40 39 44
41 37 45 42 38 43 68 64 72 71 67 66 65 70 69 59 55 63 62 58 57 56 61 60
symatm: atom number 69 is reached starting at atom
69 68 67 66 65 64 72 71 70 60 59 58 57 56 55 63 62 61 53 50 47 52 49 46
54 51 48 44 41 38 43 40 37 45 42 39 53 47 50 49 52 46 48 51 54 44 38 41
40 43 37 39 42 45 68 69 67 64 65 66 72 70 71 59 60 58 55 56 57 63 61 62
68 72 64 67 71 66 69 70 65 59 63 55 58 62 57 60 61 56 53 48 49 50 54 46
47 51 52 44 39 40 41 45 37 38 42 43 53 54 52 47 48 46 50 51 49 44 45 43
38 39 37 41 42 40 69 72 66 67 70 64 68 71 65 60 63 57 58 61 55 59 62 56
72 69 66 64 70 67 68 65 71 63 60 57 55 61 58 59 56 62 53 52 54 48 47 46
49 51 50 44 43 45 39 38 37 40 42 41 53 49 48 54 50 46 52 51 47 44 40 39
45 41 37 43 42 38 72 68 64 66 71 67 69 65 70 63 59 55 57 62 58 60 56 61
symatm: atom number 70 is reached starting at atom
70 72 71 67 69 68 64 66 65 61 63 62 58 60 59 55 57 56 48 54 51 47 53 50
46 52 49 39 45 42 38 44 41 37 43 40 54 48 51 50 53 47 46 49 52 45 39 42
41 44 38 37 40 43 71 72 70 67 68 69 66 64 65 62 63 61 58 59 60 57 55 56
65 69 70 64 68 72 66 67 71 56 60 61 55 59 63 57 58 62 52 47 51 49 53 48
46 50 54 43 38 42 40 44 39 37 41 45 49 50 51 52 53 54 46 47 48 40 41 42
43 44 45 37 38 39 65 68 71 66 69 72 64 67 70 56 59 62 57 60 63 55 58 61
71 68 65 66 72 69 67 64 70 62 59 56 57 63 60 58 55 61 50 49 51 54 53 52
46 48 47 41 40 42 45 44 43 37 39 38 47 52 51 48 53 49 46 54 50 38 43 42
39 44 40 37 45 41 70 69 65 64 72 68 67 66 71 61 60 56 55 63 59 58 57 62
symatm: atom number 71 is reached starting at atom
71 70 72 68 67 69 65 64 66 62 61 63 59 58 60 56 55 57 51 48 54 50 47 53
49 46 52 42 39 45 41 38 44 40 37 43 51 54 48 47 50 53 52 46 49 42 45 39
38 41 44 43 37 40 70 71 72 69 67 68 65 66 64 61 62 63 60 58 59 56 57 55
70 65 69 72 64 68 71 66 67 61 56 60 63 55 59 62 57 58 51 52 47 48 49 53
54 46 50 42 43 38 39 40 44 45 37 41 51 49 50 54 52 53 48 46 47 42 40 41
45 43 44 39 37 38 71 65 68 72 66 69 70 64 67 62 56 59 63 57 60 61 55 58
65 71 68 69 66 72 70 67 64 56 62 59 60 57 63 61 58 55 51 50 49 52 54 53
47 46 48 42 41 40 43 45 44 38 37 39 51 47 52 49 48 53 50 46 54 42 38 43
40 39 44 41 37 45 65 70 69 68 64 72 71 67 66 56 61 60 59 55 63 62 58 57
symatm: atom number 72 is reached starting at atom
72 71 70 69 68 67 66 65 64 63 62 61 60 59 58 57 56 55 54 51 48 53 50 47
52 49 46 45 42 39 44 41 38 43 40 37 48 51 54 53 47 50 49 52 46 39 42 45
44 38 41 40 43 37 72 70 71 68 69 67 64 65 66 63 61 62 59 60 58 55 56 57
69 70 65 68 72 64 67 71 66 60 61 56 59 63 55 58 62 57 47 51 52 53 48 49
50 54 46 38 42 43 44 39 40 41 45 37 50 51 49 53 54 52 47 48 46 41 42 40
44 45 43 38 39 37 68 71 65 69 72 66 67 70 64 59 62 56 60 63 57 58 61 55
68 65 71 72 69 66 64 70 67 59 56 62 63 60 57 55 61 58 49 51 50 53 52 54
48 47 46 40 42 41 44 43 45 39 38 37 52 51 47 53 49 48 54 50 46 43 42 38
44 40 39 45 41 37 69 65 70 72 68 64 66 71 67 60 56 61 63 59 55 57 62 58
-P-0000 leave_test : synchronization done...
mkrho: loop on k-points and spins done in parallel
Total charge density [el/Bohr^3]
, Maximum= 5.8571E-01 at reduced coord. 0.8750 0.7917 0.9500
, Minimum= 8.2252E-04 at reduced coord. 0.1111 0.2222 0.0000
================================================================================
Inverse hessian has been initialized.
BROYDEN STEP NUMBER 0
------------------------------------------------------
Unit cell characteristics (before scfcv) :
acell= 1.8630000000E+01 1.8630000000E+01 2.0046000000E+01
rprim= 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
ucvol= 6.0253748103E+03 Bohr^3
xred=
1.1111111111E-01 2.2222222222E-01 3.4786625000E-05
4.4444444444E-01 2.2222222222E-01 3.4786625000E-05
7.7777777778E-01 2.2222222222E-01 3.4786625000E-05
1.1111111111E-01 5.5555555556E-01 3.4786625000E-05
4.4444444444E-01 5.5555555556E-01 3.4786625000E-05
7.7777777778E-01 5.5555555556E-01 3.4786625000E-05
1.1111111111E-01 8.8888888889E-01 3.4786625000E-05
4.4444444444E-01 8.8888888889E-01 3.4786625000E-05
7.7777777778E-01 8.8888888889E-01 3.4786625000E-05
1.1111111111E-01 2.2222222222E-01 5.0003478662E-01
4.4444444444E-01 2.2222222222E-01 5.0003478662E-01
7.7777777778E-01 2.2222222222E-01 5.0003478662E-01
1.1111111111E-01 5.5555555556E-01 5.0003478662E-01
4.4444444444E-01 5.5555555556E-01 5.0003478662E-01
7.7777777778E-01 5.5555555556E-01 5.0003478662E-01
1.1111111111E-01 8.8888888889E-01 5.0003478662E-01
4.4444444444E-01 8.8888888889E-01 5.0003478662E-01
7.7777777778E-01 8.8888888889E-01 5.0003478662E-01
2.2222222222E-01 1.1111111111E-01 2.5003478662E-01
5.5555555556E-01 1.1111111111E-01 2.5003478662E-01
8.8888888889E-01 1.1111111111E-01 2.5003478662E-01
2.2222222222E-01 4.4444444444E-01 2.5003478662E-01
5.5555555556E-01 4.4444444444E-01 2.5003478662E-01
8.8888888889E-01 4.4444444444E-01 2.5003478662E-01
2.2222222222E-01 7.7777777778E-01 2.5003478662E-01
5.5555555556E-01 7.7777777778E-01 2.5003478662E-01
8.8888888889E-01 7.7777777778E-01 2.5003478662E-01
2.2222222222E-01 1.1111111111E-01 7.5003478662E-01
5.5555555556E-01 1.1111111111E-01 7.5003478662E-01
8.8888888889E-01 1.1111111111E-01 7.5003478662E-01
2.2222222222E-01 4.4444444444E-01 7.5003478662E-01
5.5555555556E-01 4.4444444444E-01 7.5003478662E-01
8.8888888889E-01 4.4444444444E-01 7.5003478662E-01
2.2222222222E-01 7.7777777778E-01 7.5003478662E-01
5.5555555556E-01 7.7777777778E-01 7.5003478662E-01
8.8888888889E-01 7.7777777778E-01 7.5003478662E-01
1.1111111111E-01 2.2222222222E-01 1.8946521337E-01
4.4444444444E-01 2.2222222222E-01 1.8946521337E-01
7.7777777778E-01 2.2222222222E-01 1.8946521337E-01
1.1111111111E-01 5.5555555556E-01 1.8946521337E-01
4.4444444444E-01 5.5555555556E-01 1.8946521337E-01
7.7777777778E-01 5.5555555556E-01 1.8946521337E-01
1.1111111111E-01 8.8888888889E-01 1.8946521337E-01
4.4444444444E-01 8.8888888889E-01 1.8946521337E-01
7.7777777778E-01 8.8888888889E-01 1.8946521337E-01
1.1111111111E-01 2.2222222222E-01 6.8946521337E-01
4.4444444444E-01 2.2222222222E-01 6.8946521337E-01
7.7777777778E-01 2.2222222222E-01 6.8946521337E-01
1.1111111111E-01 5.5555555556E-01 6.8946521337E-01
4.4444444444E-01 5.5555555556E-01 6.8946521337E-01
7.7777777778E-01 5.5555555556E-01 6.8946521337E-01
1.1111111111E-01 8.8888888889E-01 6.8946521337E-01
4.4444444444E-01 8.8888888889E-01 6.8946521337E-01
7.7777777778E-01 8.8888888889E-01 6.8946521337E-01
2.2222222222E-01 1.1111111111E-01 4.3946521337E-01
5.5555555556E-01 1.1111111111E-01 4.3946521337E-01
8.8888888889E-01 1.1111111111E-01 4.3946521337E-01
2.2222222222E-01 4.4444444444E-01 4.3946521337E-01
5.5555555556E-01 4.4444444444E-01 4.3946521337E-01
8.8888888889E-01 4.4444444444E-01 4.3946521337E-01
2.2222222222E-01 7.7777777778E-01 4.3946521337E-01
5.5555555556E-01 7.7777777778E-01 4.3946521337E-01
8.8888888889E-01 7.7777777778E-01 4.3946521337E-01
2.2222222222E-01 1.1111111111E-01 9.3946521337E-01
5.5555555556E-01 1.1111111111E-01 9.3946521337E-01
8.8888888889E-01 1.1111111111E-01 9.3946521337E-01
2.2222222222E-01 4.4444444444E-01 9.3946521337E-01
5.5555555556E-01 4.4444444444E-01 9.3946521337E-01
8.8888888889E-01 4.4444444444E-01 9.3946521337E-01
2.2222222222E-01 7.7777777778E-01 9.3946521337E-01
5.5555555556E-01 7.7777777778E-01 9.3946521337E-01
8.8888888889E-01 7.7777777778E-01 9.3946521337E-01
Cartesian coordinates (bohr)
-1.79267258583199E+00 3.10499999999689E+00 6.97332684750000E-04
3.58534517166399E+00 6.20999999999379E+00 6.97332684750000E-04
8.96336292917610E+00 9.31499999999999E+00 6.97332684750000E-04
-7.17069034334411E+00 6.21000000000310E+00 6.97332684750000E-04
-1.79267258584813E+00 9.31500000000000E+00 6.97332684750000E-04
3.58534517166399E+00 1.24200000000062E+01 6.97332684750000E-04
-1.25487081008401E+01 9.31500000000000E+00 6.97332684750000E-04
-7.17069034334411E+00 1.24199999999969E+01 6.97332684750000E-04
-1.79267258583200E+00 1.55250000000031E+01 6.97332684750000E-04
-1.79267258583199E+00 3.10499999999689E+00 1.00236973326847E+01
3.58534517166399E+00 6.20999999999379E+00 1.00236973326847E+01
8.96336292917610E+00 9.31499999999999E+00 1.00236973326847E+01
-7.17069034334411E+00 6.21000000000310E+00 1.00236973326847E+01
-1.79267258584813E+00 9.31500000000000E+00 1.00236973326847E+01
3.58534517166399E+00 1.24200000000062E+01 1.00236973326847E+01
-1.25487081008401E+01 9.31500000000000E+00 1.00236973326847E+01
-7.17069034334411E+00 1.24199999999969E+01 1.00236973326847E+01
-1.79267258583200E+00 1.55250000000031E+01 1.00236973326847E+01
1.79267258583199E+00 3.10499999999689E+00 5.01219733268475E+00
7.17069034334411E+00 6.21000000000310E+00 5.01219733268475E+00
1.25487081008401E+01 9.31500000000000E+00 5.01219733268475E+00
-3.58534517166399E+00 6.20999999999379E+00 5.01219733268475E+00
1.79267258584813E+00 9.31500000000000E+00 5.01219733268475E+00
7.17069034334411E+00 1.24199999999969E+01 5.01219733268475E+00
-8.96336292917610E+00 9.31499999999999E+00 5.01219733268475E+00
-3.58534517166399E+00 1.24200000000062E+01 5.01219733268475E+00
1.79267258583200E+00 1.55250000000031E+01 5.01219733268475E+00
1.79267258583199E+00 3.10499999999689E+00 1.50351973326847E+01
7.17069034334411E+00 6.21000000000310E+00 1.50351973326847E+01
1.25487081008401E+01 9.31500000000000E+00 1.50351973326847E+01
-3.58534517166399E+00 6.20999999999379E+00 1.50351973326847E+01
1.79267258584813E+00 9.31500000000000E+00 1.50351973326847E+01
7.17069034334411E+00 1.24199999999969E+01 1.50351973326847E+01
-8.96336292917610E+00 9.31499999999999E+00 1.50351973326847E+01
-3.58534517166399E+00 1.24200000000062E+01 1.50351973326847E+01
1.79267258583200E+00 1.55250000000031E+01 1.50351973326847E+01
-1.79267258583199E+00 3.10499999999689E+00 3.79801966731525E+00
3.58534517166399E+00 6.20999999999379E+00 3.79801966731525E+00
8.96336292917610E+00 9.31499999999999E+00 3.79801966731525E+00
-7.17069034334411E+00 6.21000000000310E+00 3.79801966731525E+00
-1.79267258584813E+00 9.31500000000000E+00 3.79801966731525E+00
3.58534517166399E+00 1.24200000000062E+01 3.79801966731525E+00
-1.25487081008401E+01 9.31500000000000E+00 3.79801966731525E+00
-7.17069034334411E+00 1.24199999999969E+01 3.79801966731525E+00
-1.79267258583200E+00 1.55250000000031E+01 3.79801966731525E+00
-1.79267258583199E+00 3.10499999999689E+00 1.38210196673152E+01
3.58534517166399E+00 6.20999999999379E+00 1.38210196673152E+01
8.96336292917610E+00 9.31499999999999E+00 1.38210196673152E+01
-7.17069034334411E+00 6.21000000000310E+00 1.38210196673152E+01
-1.79267258584813E+00 9.31500000000000E+00 1.38210196673152E+01
3.58534517166399E+00 1.24200000000062E+01 1.38210196673152E+01
-1.25487081008401E+01 9.31500000000000E+00 1.38210196673152E+01
-7.17069034334411E+00 1.24199999999969E+01 1.38210196673152E+01
-1.79267258583200E+00 1.55250000000031E+01 1.38210196673152E+01
1.79267258583199E+00 3.10499999999689E+00 8.80951966731525E+00
7.17069034334411E+00 6.21000000000310E+00 8.80951966731525E+00
1.25487081008401E+01 9.31500000000000E+00 8.80951966731525E+00
-3.58534517166399E+00 6.20999999999379E+00 8.80951966731525E+00
1.79267258584813E+00 9.31500000000000E+00 8.80951966731525E+00
7.17069034334411E+00 1.24199999999969E+01 8.80951966731525E+00
-8.96336292917610E+00 9.31499999999999E+00 8.80951966731525E+00
-3.58534517166399E+00 1.24200000000062E+01 8.80951966731525E+00
1.79267258583200E+00 1.55250000000031E+01 8.80951966731525E+00
1.79267258583199E+00 3.10499999999689E+00 1.88325196673152E+01
7.17069034334411E+00 6.21000000000310E+00 1.88325196673152E+01
1.25487081008401E+01 9.31500000000000E+00 1.88325196673152E+01
-3.58534517166399E+00 6.20999999999379E+00 1.88325196673152E+01
1.79267258584813E+00 9.31500000000000E+00 1.88325196673152E+01
7.17069034334411E+00 1.24199999999969E+01 1.88325196673152E+01
-8.96336292917610E+00 9.31499999999999E+00 1.88325196673152E+01
-3.58534517166399E+00 1.24200000000062E+01 1.88325196673152E+01
1.79267258583200E+00 1.55250000000031E+01 1.88325196673152E+01
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
FFT (fine) grid used in SCF cycle:
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 108 108 120
ecut(hartree)= 36.000 => boxcut(ratio)= 2.14632
ewald : nr and ng are 3 and 19
****** TOTAL Dij in Ha (atom 1) *****
0.23179 0.54878 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00002 0.00000 ...
0.54878 1.29314 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00003 0.00000 ...
0.00000 0.00000 0.15144 0.00000 0.00000 0.24894 0.00000
0.00000 0.00019 0.00012 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.15143 0.00000 0.00000 0.24893
0.00000 0.00000 0.00000 -0.00025 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.15144 0.00000 0.00000
0.24894 0.00000 0.00000 0.00000 0.00012 ...
0.00000 0.00000 0.24894 0.00000 0.00000 0.39285 0.00000
0.00000 0.00021 0.00012 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.24893 0.00000 0.00000 0.39284
0.00000 0.00000 0.00000 -0.00026 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.24894 0.00000 0.00000
0.39285 0.00000 0.00000 0.00000 0.00012 ...
0.00000 0.00000 0.00019 0.00000 0.00000 0.00021 0.00000
0.00000 -0.30639 0.00007 0.00000 0.00000 ...
0.00000 0.00000 0.00012 0.00000 0.00000 0.00012 0.00000
0.00000 0.00007 -0.30659 0.00000 0.00000 ...
0.00002 0.00003 0.00000 -0.00025 0.00000 0.00000 -0.00026
0.00000 0.00000 0.00000 -0.30649 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00012 0.00000 0.00000
0.00012 0.00000 0.00000 0.00000 -0.30659 ...
... only 12 components have been written...
****** TOTAL Dij in Ha (atom 72) *****
1.07811 1.71896 0.00000 -0.00001 0.00000 0.00000 -0.00001
0.00000
1.71896 2.74017 0.00000 -0.00001 0.00000 0.00000 -0.00001
0.00000
0.00000 0.00000 -0.32953 0.00000 0.00000 -0.34165 0.00000
0.00000
-0.00001 -0.00001 0.00000 -0.32950 0.00000 0.00000 -0.34161
0.00000
0.00000 0.00000 0.00000 0.00000 -0.32953 0.00000 0.00000
-0.34165
0.00000 0.00000 -0.34165 0.00000 0.00000 -0.30483 0.00000
0.00000
-0.00001 -0.00001 0.00000 -0.34161 0.00000 0.00000 -0.30478
0.00000
0.00000 0.00000 0.00000 0.00000 -0.34165 0.00000 0.00000
-0.30483
ITER STEP NUMBER 1
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1
starting lobpcg, with nblockbd,mpi_enreg%nproc_band 333 1
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...
*********** RHO (atom 1) **********
1.90876 -0.28559 0.00000 0.00252 0.00000 0.00000 -0.00024
0.00000 0.00000 0.00000 0.00135 0.00000 ...
-0.28559 0.04642 0.00000 -0.00043 0.00000 0.00000 0.00001
0.00000 0.00000 0.00000 0.00119 0.00000 ...
0.00000 0.00000 0.20627 0.00000 0.00000 0.00208 0.00000
0.00000 -0.00671 -0.00333 0.00000 0.00000 ...
0.00252 -0.00043 0.00000 0.19978 0.00000 0.00000 0.00223
0.00000 0.00000 0.00000 0.00978 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.20627 0.00000 0.00000
0.00208 0.00000 0.00000 0.00000 -0.00333 ...
0.00000 0.00000 0.00208 0.00000 0.00000 0.00212 0.00000
0.00000 0.03523 0.02298 0.00000 0.00000 ...
-0.00024 0.00001 0.00000 0.00223 0.00000 0.00000 0.00214
0.00000 0.00000 0.00000 -0.04301 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00208 0.00000 0.00000
0.00212 0.00000 0.00000 0.00000 0.02298 ...
0.00000 0.00000 -0.00671 0.00000 0.00000 0.03523 0.00000
0.00000 2.00097 -0.00254 0.00000 0.00000 ...
0.00000 0.00000 -0.00333 0.00000 0.00000 0.02298 0.00000
0.00000 -0.00254 2.00268 0.00000 0.00000 ...
0.00135 0.00119 0.00000 0.00978 0.00000 0.00000 -0.04301
0.00000 0.00000 0.00000 1.99918 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00333 0.00000 0.00000
0.02298 0.00000 0.00000 0.00000 2.00268 ...
... only 12 components have been written...
*********** RHO (atom 72) **********
2.11505 -0.10955 0.00000 -0.00044 0.00000 0.00000 0.00018
0.00000
-0.10955 0.01912 0.00000 -0.00008 0.00000 0.00000 -0.00007
0.00000
0.00000 0.00000 0.88514 0.00000 0.00000 0.02419 0.00000
0.00000
-0.00044 -0.00008 0.00000 0.88155 0.00000 0.00000 0.02562
0.00000
0.00000 0.00000 0.00000 0.00000 0.88514 0.00000 0.00000
0.02419
0.00000 0.00000 0.02419 0.00000 0.00000 0.01316 0.00000
0.00000
0.00018 -0.00007 0.00000 0.02562 0.00000 0.00000 0.01329
0.00000
0.00000 0.00000 0.00000 0.00000 0.02419 0.00000 0.00000
0.01316
Total charge density [el/Bohr^3]
, Maximum= 2.0211E+00 at reduced coord. 0.5556 0.7778 0.7500
, Minimum= 3.0964E-03 at reduced coord. 0.0000 0.0000 0.1083
ETOT 1 -2896.2806462138 -2.896E+03 7.937E-17 1.239E-16 8.519E-11
8.519E-11
scprqt: <Vxc>= -3.9571560E-01 hartree
At SCF step 1 nres2 = 1.24E-16 < tolvrs= 1.00E-15 =>converged.
forstrnps : usepaw= 1
forstrnps: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...
strhar : before mpi_comm, harstr= 0.260798137711466
0.260798137711466 0.251123578802259 8.442276080143120E-014
-1.568708855374215E-013 1.368703598809279E-016
strhar : after mpi_comm, harstr= 0.260798137711466
0.260798137711466 0.251123578802259 8.442276080143120E-014
-1.568708855374215E-013 1.368703598809279E-016
strhar : ehart,ucvol= 741.013756142068 6025.37481030849
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.22102913E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.22102913E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.20246340E-05 sigma(2 1)= 0.00000000E+00
ioarr: writing density data
ioarr: file name is paw_for_ggauo_TIM0_DEN
ioarr: data written to disk file paw_for_ggauo_TIM0_DEN
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 308.301907649174211
Compensation charge over fine fft grid = 308.302066222457768
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.23179 0.54878 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00002 0.00000 ...
0.54878 1.29314 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00003 0.00000 ...
0.00000 0.00000 0.15144 0.00000 0.00000 0.24894 0.00000
0.00000 0.00019 0.00012 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.15143 0.00000 0.00000 0.24893
0.00000 0.00000 0.00000 -0.00025 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.15144 0.00000 0.00000
0.24894 0.00000 0.00000 0.00000 0.00012 ...
0.00000 0.00000 0.24894 0.00000 0.00000 0.39285 0.00000
0.00000 0.00021 0.00012 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.24893 0.00000 0.00000 0.39284
0.00000 0.00000 0.00000 -0.00026 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.24894 0.00000 0.00000
0.39285 0.00000 0.00000 0.00000 0.00012 ...
0.00000 0.00000 0.00019 0.00000 0.00000 0.00021 0.00000
0.00000 -0.30639 0.00007 0.00000 0.00000 ...
0.00000 0.00000 0.00012 0.00000 0.00000 0.00012 0.00000
0.00000 0.00007 -0.30659 0.00000 0.00000 ...
0.00002 0.00003 0.00000 -0.00025 0.00000 0.00000 -0.00026
0.00000 0.00000 0.00000 -0.30649 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00012 0.00000 0.00000
0.00012 0.00000 0.00000 0.00000 -0.30659 ...
... only 12 components have been written...
Atom # 72
1.07811 1.71896 0.00000 -0.00001 0.00000 0.00000 -0.00001
0.00000
1.71896 2.74017 0.00000 -0.00001 0.00000 0.00000 -0.00001
0.00000
0.00000 0.00000 -0.32953 0.00000 0.00000 -0.34165 0.00000
0.00000
-0.00001 -0.00001 0.00000 -0.32950 0.00000 0.00000 -0.34161
0.00000
0.00000 0.00000 0.00000 0.00000 -0.32953 0.00000 0.00000
-0.34165
0.00000 0.00000 -0.34165 0.00000 0.00000 -0.30483 0.00000
0.00000
-0.00001 -0.00001 0.00000 -0.34161 0.00000 0.00000 -0.30478
0.00000
0.00000 0.00000 0.00000 0.00000 -0.34165 0.00000 0.00000
-0.30483
Augmentation waves occupancies Rhoij:
Atom # 1
1.90876 -0.28559 0.00000 0.00252 0.00000 0.00000 -0.00024
0.00000 0.00000 0.00000 0.00135 0.00000 ...
-0.28559 0.04642 0.00000 -0.00043 0.00000 0.00000 0.00001
0.00000 0.00000 0.00000 0.00119 0.00000 ...
0.00000 0.00000 0.20627 0.00000 0.00000 0.00208 0.00000
0.00000 -0.00671 -0.00333 0.00000 0.00000 ...
0.00252 -0.00043 0.00000 0.19978 0.00000 0.00000 0.00223
0.00000 0.00000 0.00000 0.00978 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.20627 0.00000 0.00000
0.00208 0.00000 0.00000 0.00000 -0.00333 ...
0.00000 0.00000 0.00208 0.00000 0.00000 0.00212 0.00000
0.00000 0.03523 0.02298 0.00000 0.00000 ...
-0.00024 0.00001 0.00000 0.00223 0.00000 0.00000 0.00214
0.00000 0.00000 0.00000 -0.04301 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00208 0.00000 0.00000
0.00212 0.00000 0.00000 0.00000 0.02298 ...
0.00000 0.00000 -0.00671 0.00000 0.00000 0.03523 0.00000
0.00000 2.00097 -0.00254 0.00000 0.00000 ...
0.00000 0.00000 -0.00333 0.00000 0.00000 0.02298 0.00000
0.00000 -0.00254 2.00268 0.00000 0.00000 ...
0.00135 0.00119 0.00000 0.00978 0.00000 0.00000 -0.04301
0.00000 0.00000 0.00000 1.99918 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00333 0.00000 0.00000
0.02298 0.00000 0.00000 0.00000 2.00268 ...
... only 12 components have been written...
Atom # 72
2.11505 -0.10955 0.00000 -0.00044 0.00000 0.00000 0.00018
0.00000
-0.10955 0.01912 0.00000 -0.00008 0.00000 0.00000 -0.00007
0.00000
0.00000 0.00000 0.88514 0.00000 0.00000 0.02419 0.00000
0.00000
-0.00044 -0.00008 0.00000 0.88155 0.00000 0.00000 0.02562
0.00000
0.00000 0.00000 0.00000 0.00000 0.88514 0.00000 0.00000
0.02419
0.00000 0.00000 0.02419 0.00000 0.00000 0.01316 0.00000
0.00000
0.00018 -0.00007 0.00000 0.02562 0.00000 0.00000 0.01329
0.00000
0.00000 0.00000 0.00000 0.00000 0.02419 0.00000 0.00000
0.01316
-P-0000 leave_test : synchronization done...
Unit cell characteristics :
acell= 1.8630000000E+01 1.8630000000E+01 2.0046000000E+01
rprim= 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
ucvol= 6.0253748103E+03 Bohr^3
lengths= 1.8630000000E+01 1.8630000000E+01 2.0046000000E+01 Bohr
angles (23,13,12)= 90.00000000 90.00000000 120.00000000 degrees
Cartesian coordinates (bohr)
-1.79267258583199E+00 3.10499999999689E+00 6.97332684750000E-04
3.58534517166399E+00 6.20999999999379E+00 6.97332684750000E-04
8.96336292917610E+00 9.31499999999999E+00 6.97332684750000E-04
-7.17069034334411E+00 6.21000000000310E+00 6.97332684750000E-04
-1.79267258584813E+00 9.31500000000000E+00 6.97332684750000E-04
3.58534517166399E+00 1.24200000000062E+01 6.97332684750000E-04
-1.25487081008401E+01 9.31500000000000E+00 6.97332684750000E-04
-7.17069034334411E+00 1.24199999999969E+01 6.97332684750000E-04
-1.79267258583200E+00 1.55250000000031E+01 6.97332684750000E-04
-1.79267258583199E+00 3.10499999999689E+00 1.00236973326847E+01
3.58534517166399E+00 6.20999999999379E+00 1.00236973326847E+01
8.96336292917610E+00 9.31499999999999E+00 1.00236973326847E+01
-7.17069034334411E+00 6.21000000000310E+00 1.00236973326847E+01
-1.79267258584813E+00 9.31500000000000E+00 1.00236973326847E+01
3.58534517166399E+00 1.24200000000062E+01 1.00236973326847E+01
-1.25487081008401E+01 9.31500000000000E+00 1.00236973326847E+01
-7.17069034334411E+00 1.24199999999969E+01 1.00236973326847E+01
-1.79267258583200E+00 1.55250000000031E+01 1.00236973326847E+01
1.79267258583199E+00 3.10499999999689E+00 5.01219733268475E+00
7.17069034334411E+00 6.21000000000310E+00 5.01219733268475E+00
1.25487081008401E+01 9.31500000000000E+00 5.01219733268475E+00
-3.58534517166399E+00 6.20999999999379E+00 5.01219733268475E+00
1.79267258584813E+00 9.31500000000000E+00 5.01219733268475E+00
7.17069034334411E+00 1.24199999999969E+01 5.01219733268475E+00
-8.96336292917610E+00 9.31499999999999E+00 5.01219733268475E+00
-3.58534517166399E+00 1.24200000000062E+01 5.01219733268475E+00
1.79267258583200E+00 1.55250000000031E+01 5.01219733268475E+00
1.79267258583199E+00 3.10499999999689E+00 1.50351973326847E+01
7.17069034334411E+00 6.21000000000310E+00 1.50351973326847E+01
1.25487081008401E+01 9.31500000000000E+00 1.50351973326847E+01
-3.58534517166399E+00 6.20999999999379E+00 1.50351973326847E+01
1.79267258584813E+00 9.31500000000000E+00 1.50351973326847E+01
7.17069034334411E+00 1.24199999999969E+01 1.50351973326847E+01
-8.96336292917610E+00 9.31499999999999E+00 1.50351973326847E+01
-3.58534517166399E+00 1.24200000000062E+01 1.50351973326847E+01
1.79267258583200E+00 1.55250000000031E+01 1.50351973326847E+01
-1.79267258583199E+00 3.10499999999689E+00 3.79801966731525E+00
3.58534517166399E+00 6.20999999999379E+00 3.79801966731525E+00
8.96336292917610E+00 9.31499999999999E+00 3.79801966731525E+00
-7.17069034334411E+00 6.21000000000310E+00 3.79801966731525E+00
-1.79267258584813E+00 9.31500000000000E+00 3.79801966731525E+00
3.58534517166399E+00 1.24200000000062E+01 3.79801966731525E+00
-1.25487081008401E+01 9.31500000000000E+00 3.79801966731525E+00
-7.17069034334411E+00 1.24199999999969E+01 3.79801966731525E+00
-1.79267258583200E+00 1.55250000000031E+01 3.79801966731525E+00
-1.79267258583199E+00 3.10499999999689E+00 1.38210196673152E+01
3.58534517166399E+00 6.20999999999379E+00 1.38210196673152E+01
8.96336292917610E+00 9.31499999999999E+00 1.38210196673152E+01
-7.17069034334411E+00 6.21000000000310E+00 1.38210196673152E+01
-1.79267258584813E+00 9.31500000000000E+00 1.38210196673152E+01
3.58534517166399E+00 1.24200000000062E+01 1.38210196673152E+01
-1.25487081008401E+01 9.31500000000000E+00 1.38210196673152E+01
-7.17069034334411E+00 1.24199999999969E+01 1.38210196673152E+01
-1.79267258583200E+00 1.55250000000031E+01 1.38210196673152E+01
1.79267258583199E+00 3.10499999999689E+00 8.80951966731525E+00
7.17069034334411E+00 6.21000000000310E+00 8.80951966731525E+00
1.25487081008401E+01 9.31500000000000E+00 8.80951966731525E+00
-3.58534517166399E+00 6.20999999999379E+00 8.80951966731525E+00
1.79267258584813E+00 9.31500000000000E+00 8.80951966731525E+00
7.17069034334411E+00 1.24199999999969E+01 8.80951966731525E+00
-8.96336292917610E+00 9.31499999999999E+00 8.80951966731525E+00
-3.58534517166399E+00 1.24200000000062E+01 8.80951966731525E+00
1.79267258583200E+00 1.55250000000031E+01 8.80951966731525E+00
1.79267258583199E+00 3.10499999999689E+00 1.88325196673152E+01
7.17069034334411E+00 6.21000000000310E+00 1.88325196673152E+01
1.25487081008401E+01 9.31500000000000E+00 1.88325196673152E+01
-3.58534517166399E+00 6.20999999999379E+00 1.88325196673152E+01
1.79267258584813E+00 9.31500000000000E+00 1.88325196673152E+01
7.17069034334411E+00 1.24199999999969E+01 1.88325196673152E+01
-8.96336292917610E+00 9.31499999999999E+00 1.88325196673152E+01
-3.58534517166399E+00 1.24200000000062E+01 1.88325196673152E+01
1.79267258583200E+00 1.55250000000031E+01 1.88325196673152E+01
Cartesian forces (hart/bohr); max,rms= 8.51915E-11 4.91853E-11 (free atoms)
-2.39483169903435E-28 4.43405246952322E-28 -8.51914759642989E-11
-1.30199300276852E-29 5.60838110280982E-28 -8.51914759642989E-11
-2.62952364414612E-28 7.38794064709798E-28 -8.51914759642989E-11
-3.17945612787715E-28 -1.85914456526909E-28 -8.51914759710751E-11
-7.23238319975789E-28 3.73083537662028E-29 -8.51914759846277E-11
-2.24764218284080E-28 5.39358936988389E-28 -8.51914759846277E-11
-6.80240437686176E-28 3.21756844940069E-28 -8.51914759710751E-11
-6.94843492048686E-28 1.01511258842245E-27 -8.51914759710751E-11
-4.25382369883323E-28 2.47884548008536E-28 -8.51914759846277E-11
2.96889334776693E-28 -2.58983793709186E-28 -8.51914759507463E-11
5.79215052451885E-28 -5.15127953721785E-28 -8.51914759507463E-11
2.07996138776335E-28 -5.93215789336911E-28 -8.51914759507463E-11
5.64032511805149E-28 3.38618999674441E-28 -8.51914759507463E-11
1.53176736288500E-28 -5.54874461309947E-28 -8.51914759642989E-11
2.77070903856144E-28 2.31423873148792E-28 -8.51914759507463E-11
1.55726475939097E-28 6.74055434926049E-28 -8.51914759642989E-11
1.30229079433127E-28 8.11763031923418E-28 -8.51914759642989E-11
5.35058197593820E-28 -5.13321294285959E-28 -8.51914759710751E-11
-8.37628912482117E-28 -4.42660836351450E-28 -8.51914759642989E-11
-1.27653182415533E-27 4.98608729713658E-28 -8.51914759642989E-11
-8.16651508993114E-28 3.37615299987871E-28 -8.51914759642989E-11
-3.99884973377354E-28 1.13455285112425E-27 -8.51914759642989E-11
-4.76840751922644E-28 1.02348093455922E-28 -8.51914759642989E-11
-6.81167615740938E-28 3.55016943303773E-29 -8.51914759642989E-11
-1.38953164957952E-27 1.62174867898520E-27 -8.51914759371938E-11
-1.58736826701447E-27 2.26003894841315E-28 -8.51914759507463E-11
-9.16670841650623E-28 8.25614087598081E-28 -8.51914759371938E-11
8.97932508776507E-28 -5.03485037357576E-28 -8.51914759507463E-11
3.25979546244867E-28 -7.73141504400620E-29 -8.51914759642989E-11
4.41297316805958E-28 -8.32297054677825E-28 -8.51914759507463E-11
9.67239068370007E-28 7.53949929977001E-28 -8.51914759642989E-11
1.08719272920491E-27 -4.24192762118566E-28 -8.51914759642989E-11
1.13285624840197E-27 -6.02449826453353E-28 -8.51914759642989E-11
-4.51922841700901E-28 5.76295085454156E-28 -8.51914759507463E-11
-3.07522103250187E-29 8.20394849227918E-28 -8.51914759507463E-11
6.98821021516253E-28 5.13601493781793E-29 -8.51914759507463E-11
5.58423808931691E-27 -6.56041116593136E-27 8.51914757813398E-11
5.70291688032651E-27 -3.47704572878910E-27 8.51914757948923E-11
3.65570773541083E-27 -6.92013713359796E-27 8.51914757948923E-11
3.86339561967764E-27 -5.32706499107446E-27 8.51914758084448E-11
2.58759861632439E-27 -4.55622363178889E-27 8.51914758084448E-11
3.21066226912481E-27 -3.68260342459859E-27 8.51914758084448E-11
2.49858952306718E-27 -9.84933429888310E-27 8.51914758084448E-11
4.07108350394444E-27 -1.11340698976924E-26 8.51914758084448E-11
6.97871388367976E-27 -1.21618583767398E-26 8.51914758084448E-11
-2.33757121057421E-27 7.05778618144695E-27 8.51914757813398E-11
-2.15955302405980E-27 2.53551687363830E-27 8.51914757948923E-11
1.90519556801916E-27 2.89524284130490E-27 8.51914757813398E-11
-3.10898335213664E-27 9.01058429163704E-27 8.51914757813398E-11
-5.71991675434795E-27 1.33272959036362E-26 8.51914757813398E-11
-4.26610156448029E-27 1.76467551435273E-27 8.51914757745635E-11
-4.32544095998509E-27 5.15637749520922E-27 8.51914757948923E-11
-5.42321977682393E-27 7.98279581258962E-27 8.51914757813398E-11
-5.33421068356673E-27 4.64248325568551E-27 8.51914757813398E-11
-5.27719647677739E-28 3.30635823292386E-27 8.51914757745635E-11
-2.54525909484102E-27 3.10080053711438E-27 8.51914757745635E-11
4.21710680399099E-28 6.59528136587561E-27 8.51914757745635E-11
3.92040982646698E-28 -5.47848563503959E-28 8.51914757813398E-11
1.72717738150475E-27 -4.96459139551588E-28 8.51914757745635E-11
-1.12343879144122E-28 -2.14092070602746E-27 8.51914757745635E-11
-2.45625000158382E-27 4.17997844011417E-27 8.51914757813398E-11
-1.35847118474497E-27 -4.96459139551588E-28 8.51914757813398E-11
-1.32880148699257E-27 -7.53406259313443E-28 8.51914757813398E-11
-1.32880148699257E-27 -2.60342552159880E-27 8.51914757813398E-11
-8.83756020706553E-28 -3.93680291646846E-28 8.51914757813398E-11
-1.71683274648924E-28 8.39665883210057E-28 8.51914757813398E-11
-8.54086322954152E-28 8.91055307162428E-28 8.51914757813398E-11
1.25013702875088E-28 -2.86037264136065E-27 8.51914757745635E-11
6.29398564665908E-28 -5.07011787131260E-27 8.51914757813398E-11
2.67660770958159E-27 -3.16870918507488E-27 8.51914757745635E-11
2.02387435902876E-27 -2.65481494555117E-27 8.51914757745635E-11
1.84353098379890E-28 4.12858901616180E-27 8.51914757745635E-11
fconv : at Broyd/MD step 0, gradients have not converged yet.
max grad (force/stress) = 1.2210E-03 > tolmxf= 1.0000E-06 ha/bohr (free
atoms)
BROYDEN STEP NUMBER 1
------------------------------------------------------
Unit cell characteristics (before scfcv) :
acell= 1.8636824332E+01 1.8636824332E+01 2.0053231374E+01
rprim= 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
ucvol= 6.0319650942E+03 Bohr^3
xred=
1.1111111111E-01 2.2222222222E-01 3.4786620750E-05
4.4444444444E-01 2.2222222222E-01 3.4786620750E-05
7.7777777778E-01 2.2222222222E-01 3.4786620750E-05
1.1111111111E-01 5.5555555556E-01 3.4786620750E-05
4.4444444444E-01 5.5555555556E-01 3.4786620750E-05
7.7777777778E-01 5.5555555556E-01 3.4786620750E-05
1.1111111111E-01 8.8888888889E-01 3.4786620750E-05
4.4444444444E-01 8.8888888889E-01 3.4786620750E-05
7.7777777778E-01 8.8888888889E-01 3.4786620750E-05
1.1111111111E-01 2.2222222222E-01 5.0003478662E-01
4.4444444444E-01 2.2222222222E-01 5.0003478662E-01
7.7777777778E-01 2.2222222222E-01 5.0003478662E-01
1.1111111111E-01 5.5555555556E-01 5.0003478662E-01
4.4444444444E-01 5.5555555556E-01 5.0003478662E-01
7.7777777778E-01 5.5555555556E-01 5.0003478662E-01
1.1111111111E-01 8.8888888889E-01 5.0003478662E-01
4.4444444444E-01 8.8888888889E-01 5.0003478662E-01
7.7777777778E-01 8.8888888889E-01 5.0003478662E-01
2.2222222222E-01 1.1111111111E-01 2.5003478662E-01
5.5555555556E-01 1.1111111111E-01 2.5003478662E-01
8.8888888889E-01 1.1111111111E-01 2.5003478662E-01
2.2222222222E-01 4.4444444444E-01 2.5003478662E-01
5.5555555556E-01 4.4444444444E-01 2.5003478662E-01
8.8888888889E-01 4.4444444444E-01 2.5003478662E-01
2.2222222222E-01 7.7777777778E-01 2.5003478662E-01
5.5555555556E-01 7.7777777778E-01 2.5003478662E-01
8.8888888889E-01 7.7777777778E-01 2.5003478662E-01
2.2222222222E-01 1.1111111111E-01 7.5003478662E-01
5.5555555556E-01 1.1111111111E-01 7.5003478662E-01
8.8888888889E-01 1.1111111111E-01 7.5003478662E-01
2.2222222222E-01 4.4444444444E-01 7.5003478662E-01
5.5555555556E-01 4.4444444444E-01 7.5003478662E-01
8.8888888889E-01 4.4444444444E-01 7.5003478662E-01
2.2222222222E-01 7.7777777778E-01 7.5003478662E-01
5.5555555556E-01 7.7777777778E-01 7.5003478662E-01
8.8888888889E-01 7.7777777778E-01 7.5003478662E-01
1.1111111111E-01 2.2222222222E-01 1.8946521338E-01
4.4444444444E-01 2.2222222222E-01 1.8946521338E-01
7.7777777778E-01 2.2222222222E-01 1.8946521338E-01
1.1111111111E-01 5.5555555556E-01 1.8946521338E-01
4.4444444444E-01 5.5555555556E-01 1.8946521338E-01
7.7777777778E-01 5.5555555556E-01 1.8946521338E-01
1.1111111111E-01 8.8888888889E-01 1.8946521338E-01
4.4444444444E-01 8.8888888889E-01 1.8946521338E-01
7.7777777778E-01 8.8888888889E-01 1.8946521338E-01
1.1111111111E-01 2.2222222222E-01 6.8946521338E-01
4.4444444444E-01 2.2222222222E-01 6.8946521338E-01
7.7777777778E-01 2.2222222222E-01 6.8946521338E-01
1.1111111111E-01 5.5555555556E-01 6.8946521338E-01
4.4444444444E-01 5.5555555556E-01 6.8946521338E-01
7.7777777778E-01 5.5555555556E-01 6.8946521338E-01
1.1111111111E-01 8.8888888889E-01 6.8946521338E-01
4.4444444444E-01 8.8888888889E-01 6.8946521338E-01
7.7777777778E-01 8.8888888889E-01 6.8946521338E-01
2.2222222222E-01 1.1111111111E-01 4.3946521338E-01
5.5555555556E-01 1.1111111111E-01 4.3946521338E-01
8.8888888889E-01 1.1111111111E-01 4.3946521338E-01
2.2222222222E-01 4.4444444444E-01 4.3946521338E-01
5.5555555556E-01 4.4444444444E-01 4.3946521338E-01
8.8888888889E-01 4.4444444444E-01 4.3946521338E-01
2.2222222222E-01 7.7777777778E-01 4.3946521338E-01
5.5555555556E-01 7.7777777778E-01 4.3946521338E-01
8.8888888889E-01 7.7777777778E-01 4.3946521338E-01
2.2222222222E-01 1.1111111111E-01 9.3946521338E-01
5.5555555556E-01 1.1111111111E-01 9.3946521338E-01
8.8888888889E-01 1.1111111111E-01 9.3946521338E-01
2.2222222222E-01 4.4444444444E-01 9.3946521338E-01
5.5555555556E-01 4.4444444444E-01 9.3946521338E-01
8.8888888889E-01 4.4444444444E-01 9.3946521338E-01
2.2222222222E-01 7.7777777778E-01 9.3946521338E-01
5.5555555556E-01 7.7777777778E-01 9.3946521338E-01
8.8888888889E-01 7.7777777778E-01 9.3946521338E-01
-P-0000 leave_test : synchronization done...
Cartesian coordinates (bohr)
-1.79332925746805E+00 3.10613738863442E+00 6.97584154634878E-04
3.58665851493607E+00 6.21227477726883E+00 6.97584154634878E-04
8.96664628734018E+00 9.31841216590324E+00 6.97584154634878E-04
-7.17331702987216E+00 6.21227477726883E+00 6.97584154634878E-04
-1.79332925746804E+00 9.31841216590324E+00 6.97584154634878E-04
3.58665851493607E+00 1.24245495545376E+01 6.97584154634878E-04
-1.25533048022763E+01 9.31841216590324E+00 6.97584154634878E-04
-7.17331702987216E+00 1.24245495545376E+01 6.97584154634878E-04
-1.79332925746805E+00 1.55306869431721E+01 6.97584154634878E-04
-1.79332925746805E+00 3.10613738863442E+00 1.00273132713590E+01
3.58665851493607E+00 6.21227477726883E+00 1.00273132713590E+01
8.96664628734018E+00 9.31841216590324E+00 1.00273132713590E+01
-7.17331702987216E+00 6.21227477726883E+00 1.00273132713590E+01
-1.79332925746804E+00 9.31841216590324E+00 1.00273132713590E+01
3.58665851493607E+00 1.24245495545376E+01 1.00273132713590E+01
-1.25533048022763E+01 9.31841216590324E+00 1.00273132713590E+01
-7.17331702987216E+00 1.24245495545376E+01 1.00273132713590E+01
-1.79332925746805E+00 1.55306869431721E+01 1.00273132713590E+01
1.79332925746805E+00 3.10613738863442E+00 5.01400542775685E+00
7.17331702987215E+00 6.21227477726882E+00 5.01400542775685E+00
1.25533048022763E+01 9.31841216590323E+00 5.01400542775685E+00
-3.58665851493606E+00 6.21227477726883E+00 5.01400542775685E+00
1.79332925746804E+00 9.31841216590323E+00 5.01400542775685E+00
7.17331702987215E+00 1.24245495545376E+01 5.01400542775685E+00
-8.96664628734018E+00 9.31841216590324E+00 5.01400542775685E+00
-3.58665851493607E+00 1.24245495545376E+01 5.01400542775685E+00
1.79332925746804E+00 1.55306869431721E+01 5.01400542775685E+00
1.79332925746805E+00 3.10613738863442E+00 1.50406211149612E+01
7.17331702987215E+00 6.21227477726882E+00 1.50406211149612E+01
1.25533048022763E+01 9.31841216590323E+00 1.50406211149612E+01
-3.58665851493606E+00 6.21227477726883E+00 1.50406211149612E+01
1.79332925746804E+00 9.31841216590323E+00 1.50406211149612E+01
7.17331702987215E+00 1.24245495545376E+01 1.50406211149612E+01
-8.96664628734018E+00 9.31841216590324E+00 1.50406211149612E+01
-3.58665851493607E+00 1.24245495545376E+01 1.50406211149612E+01
1.79332925746804E+00 1.55306869431721E+01 1.50406211149612E+01
-1.79332925746805E+00 3.10613738863442E+00 3.79938976129584E+00
3.58665851493607E+00 6.21227477726883E+00 3.79938976129584E+00
8.96664628734018E+00 9.31841216590324E+00 3.79938976129584E+00
-7.17331702987216E+00 6.21227477726883E+00 3.79938976129584E+00
-1.79332925746804E+00 9.31841216590324E+00 3.79938976129584E+00
3.58665851493607E+00 1.24245495545376E+01 3.79938976129584E+00
-1.25533048022763E+01 9.31841216590324E+00 3.79938976129584E+00
-7.17331702987216E+00 1.24245495545376E+01 3.79938976129584E+00
-1.79332925746805E+00 1.55306869431721E+01 3.79938976129584E+00
-1.79332925746805E+00 3.10613738863442E+00 1.38260054485002E+01
3.58665851493607E+00 6.21227477726883E+00 1.38260054485002E+01
8.96664628734018E+00 9.31841216590324E+00 1.38260054485002E+01
-7.17331702987216E+00 6.21227477726883E+00 1.38260054485002E+01
-1.79332925746804E+00 9.31841216590324E+00 1.38260054485002E+01
3.58665851493607E+00 1.24245495545376E+01 1.38260054485002E+01
-1.25533048022763E+01 9.31841216590324E+00 1.38260054485002E+01
-7.17331702987216E+00 1.24245495545376E+01 1.38260054485002E+01
-1.79332925746805E+00 1.55306869431721E+01 1.38260054485002E+01
1.79332925746805E+00 3.10613738863442E+00 8.81269760489805E+00
7.17331702987215E+00 6.21227477726882E+00 8.81269760489805E+00
1.25533048022763E+01 9.31841216590323E+00 8.81269760489805E+00
-3.58665851493606E+00 6.21227477726883E+00 8.81269760489805E+00
1.79332925746804E+00 9.31841216590323E+00 8.81269760489805E+00
7.17331702987215E+00 1.24245495545376E+01 8.81269760489805E+00
-8.96664628734018E+00 9.31841216590324E+00 8.81269760489805E+00
-3.58665851493607E+00 1.24245495545376E+01 8.81269760489805E+00
1.79332925746804E+00 1.55306869431721E+01 8.81269760489805E+00
1.79332925746805E+00 3.10613738863442E+00 1.88393132921024E+01
7.17331702987215E+00 6.21227477726882E+00 1.88393132921024E+01
1.25533048022763E+01 9.31841216590323E+00 1.88393132921024E+01
-3.58665851493606E+00 6.21227477726883E+00 1.88393132921024E+01
1.79332925746804E+00 9.31841216590323E+00 1.88393132921024E+01
7.17331702987215E+00 1.24245495545376E+01 1.88393132921024E+01
-8.96664628734018E+00 9.31841216590324E+00 1.88393132921024E+01
-3.58665851493607E+00 1.24245495545376E+01 1.88393132921024E+01
1.79332925746804E+00 1.55306869431721E+01 1.88393132921024E+01
Cartesian forces (hart/bohr); max,rms= 8.51915E-11 4.91853E-11 (free atoms)
-2.39483169903435E-28 4.43405246952322E-28 -8.51914759642989E-11
-1.30199300276852E-29 5.60838110280982E-28 -8.51914759642989E-11
-2.62952364414612E-28 7.38794064709798E-28 -8.51914759642989E-11
-3.17945612787715E-28 -1.85914456526909E-28 -8.51914759710751E-11
-7.23238319975789E-28 3.73083537662028E-29 -8.51914759846277E-11
-2.24764218284080E-28 5.39358936988389E-28 -8.51914759846277E-11
-6.80240437686176E-28 3.21756844940069E-28 -8.51914759710751E-11
-6.94843492048686E-28 1.01511258842245E-27 -8.51914759710751E-11
-4.25382369883323E-28 2.47884548008536E-28 -8.51914759846277E-11
2.96889334776693E-28 -2.58983793709186E-28 -8.51914759507463E-11
5.79215052451885E-28 -5.15127953721785E-28 -8.51914759507463E-11
2.07996138776335E-28 -5.93215789336911E-28 -8.51914759507463E-11
5.64032511805149E-28 3.38618999674441E-28 -8.51914759507463E-11
1.53176736288500E-28 -5.54874461309947E-28 -8.51914759642989E-11
2.77070903856144E-28 2.31423873148792E-28 -8.51914759507463E-11
1.55726475939097E-28 6.74055434926049E-28 -8.51914759642989E-11
1.30229079433127E-28 8.11763031923418E-28 -8.51914759642989E-11
5.35058197593820E-28 -5.13321294285959E-28 -8.51914759710751E-11
-8.37628912482117E-28 -4.42660836351450E-28 -8.51914759642989E-11
-1.27653182415533E-27 4.98608729713658E-28 -8.51914759642989E-11
-8.16651508993114E-28 3.37615299987871E-28 -8.51914759642989E-11
-3.99884973377354E-28 1.13455285112425E-27 -8.51914759642989E-11
-4.76840751922644E-28 1.02348093455922E-28 -8.51914759642989E-11
-6.81167615740938E-28 3.55016943303773E-29 -8.51914759642989E-11
-1.38953164957952E-27 1.62174867898520E-27 -8.51914759371938E-11
-1.58736826701447E-27 2.26003894841315E-28 -8.51914759507463E-11
-9.16670841650623E-28 8.25614087598081E-28 -8.51914759371938E-11
8.97932508776507E-28 -5.03485037357576E-28 -8.51914759507463E-11
3.25979546244867E-28 -7.73141504400620E-29 -8.51914759642989E-11
4.41297316805958E-28 -8.32297054677825E-28 -8.51914759507463E-11
9.67239068370007E-28 7.53949929977001E-28 -8.51914759642989E-11
1.08719272920491E-27 -4.24192762118566E-28 -8.51914759642989E-11
1.13285624840197E-27 -6.02449826453353E-28 -8.51914759642989E-11
-4.51922841700901E-28 5.76295085454156E-28 -8.51914759507463E-11
-3.07522103250187E-29 8.20394849227918E-28 -8.51914759507463E-11
6.98821021516253E-28 5.13601493781793E-29 -8.51914759507463E-11
5.58423808931691E-27 -6.56041116593136E-27 8.51914757813398E-11
5.70291688032651E-27 -3.47704572878910E-27 8.51914757948923E-11
3.65570773541083E-27 -6.92013713359796E-27 8.51914757948923E-11
3.86339561967764E-27 -5.32706499107446E-27 8.51914758084448E-11
2.58759861632439E-27 -4.55622363178889E-27 8.51914758084448E-11
3.21066226912481E-27 -3.68260342459859E-27 8.51914758084448E-11
2.49858952306718E-27 -9.84933429888310E-27 8.51914758084448E-11
4.07108350394444E-27 -1.11340698976924E-26 8.51914758084448E-11
6.97871388367976E-27 -1.21618583767398E-26 8.51914758084448E-11
-2.33757121057421E-27 7.05778618144695E-27 8.51914757813398E-11
-2.15955302405980E-27 2.53551687363830E-27 8.51914757948923E-11
1.90519556801916E-27 2.89524284130490E-27 8.51914757813398E-11
-3.10898335213664E-27 9.01058429163704E-27 8.51914757813398E-11
-5.71991675434795E-27 1.33272959036362E-26 8.51914757813398E-11
-4.26610156448029E-27 1.76467551435273E-27 8.51914757745635E-11
-4.32544095998509E-27 5.15637749520922E-27 8.51914757948923E-11
-5.42321977682393E-27 7.98279581258962E-27 8.51914757813398E-11
-5.33421068356673E-27 4.64248325568551E-27 8.51914757813398E-11
-5.27719647677739E-28 3.30635823292386E-27 8.51914757745635E-11
-2.54525909484102E-27 3.10080053711438E-27 8.51914757745635E-11
4.21710680399099E-28 6.59528136587561E-27 8.51914757745635E-11
3.92040982646698E-28 -5.47848563503959E-28 8.51914757813398E-11
1.72717738150475E-27 -4.96459139551588E-28 8.51914757745635E-11
-1.12343879144122E-28 -2.14092070602746E-27 8.51914757745635E-11
-2.45625000158382E-27 4.17997844011417E-27 8.51914757813398E-11
-1.35847118474497E-27 -4.96459139551588E-28 8.51914757813398E-11
-1.32880148699257E-27 -7.53406259313443E-28 8.51914757813398E-11
-1.32880148699257E-27 -2.60342552159880E-27 8.51914757813398E-11
-8.83756020706553E-28 -3.93680291646846E-28 8.51914757813398E-11
-1.71683274648924E-28 8.39665883210057E-28 8.51914757813398E-11
-8.54086322954152E-28 8.91055307162428E-28 8.51914757813398E-11
1.25013702875088E-28 -2.86037264136065E-27 8.51914757745635E-11
6.29398564665908E-28 -5.07011787131260E-27 8.51914757813398E-11
2.67660770958159E-27 -3.16870918507488E-27 8.51914757745635E-11
2.02387435902876E-27 -2.65481494555117E-27 8.51914757745635E-11
1.84353098379890E-28 4.12858901616180E-27 8.51914757745635E-11
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
chkdilatmx: ERROR -
The new primitive vectors rprimd (an evolving quantity)
are too large with respect to the old rprimd and the accompanying dilatmx :
this large change of unit cell parameters is not allowed by the present
value of dilatmx.
You need at least dilatmx= 1.000367E+00
Action : increase the input variable dilatmx.
-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 : 20091111
=== Compiler Suite ===
C compiler : gnu
CFLAGS : -xsse4.1
C++ compiler : gnuicpc
CXXFLAGS : -xsse4.1
Fortran compiler : intel11.1
FCFLAGS : -xsse4.1
FC_LDFLAGS :
=== Optimizations ===
Debug level : symbols
Optimization level : standard
Architecture : unknown_unknown
=== MPI ===
Parallel build : yes
Parallel I/O : yes
MPI CPPFLAGS : -DMPI=1 -DMPI2=1 -DMPI_IO=1
=== Linear algebra ===
1
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
ABINIT
Give name for formatted input file:
paw_for_ggau.in
Give name for formatted output file:
paw_for_ggau.out
Give root name for generic input files:
paw_for_ggaui
Give root name for generic output files:
paw_for_ggauo
Give root name for generic temporary files:
paw_for_ggau
-P-0000 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 : Wed 18 Nov 2009.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
=== Build Information ===
Version : 5.8.4
Build target : x86_64_linux_intel11.1
Build date : 20091111
=== Compiler Suite ===
C compiler : gnu
CFLAGS : -xsse4.1
C++ compiler : gnuicpc
CXXFLAGS : -xsse4.1
Fortran compiler : intel11.1
FCFLAGS : -xsse4.1
FC_LDFLAGS :
=== Optimizations ===
Debug level : symbols
Optimization level : standard
Architecture : unknown_unknown
=== MPI ===
Parallel build : yes
Parallel I/O : yes
MPI CPPFLAGS : -DMPI=1 -DMPI2=1 -DMPI_IO=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 -> paw_for_ggau.in
- output file -> paw_for_ggau.out
- root for input files -> paw_for_ggaui
- root for output files -> paw_for_ggauo
instrng : 162 lines of input have been read
-P-0001 leave_test : synchronization done...
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= 0
ingeo : takes atomic coordinates from input array xred
chkprimit : COMMENT -
According to the symmetry finder, the unit cell is
not primitive, with multiplicity= 18.
This is allowed, as the input variable chkprim is 0.
getkgrid : length of smallest supercell vector (bohr)= 3.726000E+01
Simple Lattice Grid
symkpt : found identity, with number 1
npfft, npband and npkpt 1 1 2
mpi_enreg%sizecart(1),np_fft 1 1
mpi_enreg%sizecart(2),np_band 1 1
mpi_enreg%sizecart(3),np_kpt 2 2
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= 1 and mkmem = 2, 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= 1 and mkqmem = 2, 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= 1 and mk1mem = 2, ground state wf handled in
core.
Resetting mk1mem to nkpt_me to save memory space.
For dataset= 1 a possible choice for less than 0 processors is:
nproc npkpt npband npfft bandpp
Symmetries : the unit cell is not primitive
invars2: take the default value of fband= 1.25000000E-01
getkgrid : length of smallest supercell vector (bohr)= 3.726000E+01
Simple Lattice Grid
symkpt : found identity, with number 1
inkpts : istwfk preprocessed, gives following first values (max. 6): 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
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
npfft, npband and npkpt 1 1 2
mpi_enreg%sizecart(1),np_fft 1 1
mpi_enreg%sizecart(2),np_band 1 1
mpi_enreg%sizecart(3),np_kpt 2 2
in initmpi_grid : me_fft, me_band, me_kpt are 0 0
0
in initmpi:me_fft, me_band, me_kpt are 0 0 0
getng is called for the coarse grid:
getng : WARNING -
The second and third dimension of the FFT grid, 0 0 were imposed to
be multiple of the number of processors for the FFT, 1
For input ecut= 1.984500E+01 best grid ngfft= 80 80 90
max ecut= 2.274909E+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= 25492
getng is called for the fine grid:
For input ecut= 3.969000E+01 best grid ngfft= 108 108 120
max ecut= 4.146022E+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 of the present run
intxc = 0 ionmov = 2 iscf = 17 xclevel =
2
lmnmax = 18 lnmax = 6 mband = 333 mffmem =
1
P mgfft = 90 mkmem = 1 mpssoang= 3 mpw =
25492
mqgrid = 3001 natom = 72 nfft = 576000 nkpt =
2
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 216 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 1022.912 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 259.061 Mbytes ; DEN or POT disk file : 10.681 Mbytes.
================================================================================
Biggest array : pawfgrtab%gylm(gr), with 239.4682 MBytes.
-P-0000 leave_test : synchronization done...
memana : allocated an array of 239.468 Mbytes, for testing purposes.
memana : allocated 1022.912 Mbytes, for testing purposes.
The job will continue.
npband= 0 1
npband= 1 1
-outvars: echo values of preprocessed input variables --------
accesswff 1
npband= 0 1
npband= 1 1
acell 1.8630000000E+01 1.8630000000E+01 2.0046000000E+01 Bohr
amu 6.53900000E+01 1.59994000E+01
diemac 9.00000000E+00
dilatmx 1.05000000E+00
ecut 1.80000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
fftalg 401
fft_opt_l 2
ionmov 2
iprcch 4
irdwfk 1
ixc 11
kpt 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
kptrlen 3.72600000E+01
kptrlatt 2 0 0 0 2 0 0 0 2
P mkmem 1
natom 72
npkpt 2
nband 333
ngfft 80 80 90
ngfftdg 108 108 120
nkpt 2
nloalg 4
nstep 60
nsym 216
ntime 40
ntypat 2
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optcell 2
paral_kgb 1
pawecutdg 3.60000000E+01 Hartree
rprim 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01
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0.5000000
0.3333333 0.0000000 0.5000000 -0.3333333 0.0000000
0.5000000
tolmxf 1.00000000E-06
tolvrs 1.00000000E-15
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2
2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
2 2 2 2 2 2 2 2 2 2 2 2
useylm 1
wfoptalg 14
wtk 0.25000 0.75000
xangst -9.4864147489E-01 1.6430952327E+00 3.6901256357E-04
1.8972829498E+00 3.2861904653E+00 3.6901256357E-04
4.7432073744E+00 4.9292856980E+00 3.6901256357E-04
-3.7945658996E+00 3.2861904653E+00 3.6901256357E-04
-9.4864147489E-01 4.9292856980E+00 3.6901256357E-04
1.8972829498E+00 6.5723809307E+00 3.6901256357E-04
-6.6404903242E+00 4.9292856980E+00 3.6901256357E-04
-3.7945658996E+00 6.5723809307E+00 3.6901256357E-04
-9.4864147489E-01 8.2154761634E+00 3.6901256357E-04
-9.4864147489E-01 1.6430952327E+00 5.3043121743E+00
1.8972829498E+00 3.2861904653E+00 5.3043121743E+00
4.7432073744E+00 4.9292856980E+00 5.3043121743E+00
-3.7945658996E+00 3.2861904653E+00 5.3043121743E+00
-9.4864147489E-01 4.9292856980E+00 5.3043121743E+00
1.8972829498E+00 6.5723809307E+00 5.3043121743E+00
-6.6404903242E+00 4.9292856980E+00 5.3043121743E+00
-3.7945658996E+00 6.5723809307E+00 5.3043121743E+00
-9.4864147489E-01 8.2154761634E+00 5.3043121743E+00
9.4864147489E-01 1.6430952327E+00 2.6523405934E+00
3.7945658996E+00 3.2861904653E+00 2.6523405934E+00
6.6404903242E+00 4.9292856980E+00 2.6523405934E+00
-1.8972829498E+00 3.2861904653E+00 2.6523405934E+00
9.4864147489E-01 4.9292856980E+00 2.6523405934E+00
3.7945658996E+00 6.5723809307E+00 2.6523405934E+00
-4.7432073744E+00 4.9292856980E+00 2.6523405934E+00
-1.8972829498E+00 6.5723809307E+00 2.6523405934E+00
9.4864147489E-01 8.2154761634E+00 2.6523405934E+00
9.4864147489E-01 1.6430952327E+00 7.9562837551E+00
3.7945658996E+00 3.2861904653E+00 7.9562837551E+00
6.6404903242E+00 4.9292856980E+00 7.9562837551E+00
-1.8972829498E+00 3.2861904653E+00 7.9562837551E+00
9.4864147489E-01 4.9292856980E+00 7.9562837551E+00
3.7945658996E+00 6.5723809307E+00 7.9562837551E+00
-4.7432073744E+00 4.9292856980E+00 7.9562837551E+00
-1.8972829498E+00 6.5723809307E+00 7.9562837551E+00
9.4864147489E-01 8.2154761634E+00 7.9562837551E+00
-9.4864147489E-01 1.6430952327E+00 2.0098254457E+00
1.8972829498E+00 3.2861904653E+00 2.0098254457E+00
4.7432073744E+00 4.9292856980E+00 2.0098254457E+00
-3.7945658996E+00 3.2861904653E+00 2.0098254457E+00
-9.4864147489E-01 4.9292856980E+00 2.0098254457E+00
1.8972829498E+00 6.5723809307E+00 2.0098254457E+00
-6.6404903242E+00 4.9292856980E+00 2.0098254457E+00
-3.7945658996E+00 6.5723809307E+00 2.0098254457E+00
-9.4864147489E-01 8.2154761634E+00 2.0098254457E+00
-9.4864147489E-01 1.6430952327E+00 7.3137686074E+00
1.8972829498E+00 3.2861904653E+00 7.3137686074E+00
4.7432073744E+00 4.9292856980E+00 7.3137686074E+00
-3.7945658996E+00 3.2861904653E+00 7.3137686074E+00
-9.4864147489E-01 4.9292856980E+00 7.3137686074E+00
1.8972829498E+00 6.5723809307E+00 7.3137686074E+00
-6.6404903242E+00 4.9292856980E+00 7.3137686074E+00
-3.7945658996E+00 6.5723809307E+00 7.3137686074E+00
-9.4864147489E-01 8.2154761634E+00 7.3137686074E+00
9.4864147489E-01 1.6430952327E+00 4.6617970266E+00
3.7945658996E+00 3.2861904653E+00 4.6617970266E+00
6.6404903242E+00 4.9292856980E+00 4.6617970266E+00
-1.8972829498E+00 3.2861904653E+00 4.6617970266E+00
9.4864147489E-01 4.9292856980E+00 4.6617970266E+00
3.7945658996E+00 6.5723809307E+00 4.6617970266E+00
-4.7432073744E+00 4.9292856980E+00 4.6617970266E+00
-1.8972829498E+00 6.5723809307E+00 4.6617970266E+00
9.4864147489E-01 8.2154761634E+00 4.6617970266E+00
9.4864147489E-01 1.6430952327E+00 9.9657401883E+00
3.7945658996E+00 3.2861904653E+00 9.9657401883E+00
6.6404903242E+00 4.9292856980E+00 9.9657401883E+00
-1.8972829498E+00 3.2861904653E+00 9.9657401883E+00
9.4864147489E-01 4.9292856980E+00 9.9657401883E+00
3.7945658996E+00 6.5723809307E+00 9.9657401883E+00
-4.7432073744E+00 4.9292856980E+00 9.9657401883E+00
-1.8972829498E+00 6.5723809307E+00 9.9657401883E+00
9.4864147489E-01 8.2154761634E+00 9.9657401883E+00
xcart -1.7926725858E+00 3.1050000000E+00 6.9733268475E-04
3.5853451717E+00 6.2100000000E+00 6.9733268475E-04
8.9633629292E+00 9.3150000000E+00 6.9733268475E-04
-7.1706903433E+00 6.2100000000E+00 6.9733268475E-04
-1.7926725858E+00 9.3150000000E+00 6.9733268475E-04
3.5853451717E+00 1.2420000000E+01 6.9733268475E-04
-1.2548708101E+01 9.3150000000E+00 6.9733268475E-04
-7.1706903433E+00 1.2420000000E+01 6.9733268475E-04
-1.7926725858E+00 1.5525000000E+01 6.9733268475E-04
-1.7926725858E+00 3.1050000000E+00 1.0023697333E+01
3.5853451717E+00 6.2100000000E+00 1.0023697333E+01
8.9633629292E+00 9.3150000000E+00 1.0023697333E+01
-7.1706903433E+00 6.2100000000E+00 1.0023697333E+01
-1.7926725858E+00 9.3150000000E+00 1.0023697333E+01
3.5853451717E+00 1.2420000000E+01 1.0023697333E+01
-1.2548708101E+01 9.3150000000E+00 1.0023697333E+01
-7.1706903433E+00 1.2420000000E+01 1.0023697333E+01
-1.7926725858E+00 1.5525000000E+01 1.0023697333E+01
1.7926725858E+00 3.1050000000E+00 5.0121973327E+00
7.1706903433E+00 6.2100000000E+00 5.0121973327E+00
1.2548708101E+01 9.3150000000E+00 5.0121973327E+00
-3.5853451717E+00 6.2100000000E+00 5.0121973327E+00
1.7926725858E+00 9.3150000000E+00 5.0121973327E+00
7.1706903433E+00 1.2420000000E+01 5.0121973327E+00
-8.9633629292E+00 9.3150000000E+00 5.0121973327E+00
-3.5853451717E+00 1.2420000000E+01 5.0121973327E+00
1.7926725858E+00 1.5525000000E+01 5.0121973327E+00
1.7926725858E+00 3.1050000000E+00 1.5035197333E+01
7.1706903433E+00 6.2100000000E+00 1.5035197333E+01
1.2548708101E+01 9.3150000000E+00 1.5035197333E+01
-3.5853451717E+00 6.2100000000E+00 1.5035197333E+01
1.7926725858E+00 9.3150000000E+00 1.5035197333E+01
7.1706903433E+00 1.2420000000E+01 1.5035197333E+01
-8.9633629292E+00 9.3150000000E+00 1.5035197333E+01
-3.5853451717E+00 1.2420000000E+01 1.5035197333E+01
1.7926725858E+00 1.5525000000E+01 1.5035197333E+01
-1.7926725858E+00 3.1050000000E+00 3.7980196673E+00
3.5853451717E+00 6.2100000000E+00 3.7980196673E+00
8.9633629292E+00 9.3150000000E+00 3.7980196673E+00
-7.1706903433E+00 6.2100000000E+00 3.7980196673E+00
-1.7926725858E+00 9.3150000000E+00 3.7980196673E+00
3.5853451717E+00 1.2420000000E+01 3.7980196673E+00
-1.2548708101E+01 9.3150000000E+00 3.7980196673E+00
-7.1706903433E+00 1.2420000000E+01 3.7980196673E+00
-1.7926725858E+00 1.5525000000E+01 3.7980196673E+00
-1.7926725858E+00 3.1050000000E+00 1.3821019667E+01
3.5853451717E+00 6.2100000000E+00 1.3821019667E+01
8.9633629292E+00 9.3150000000E+00 1.3821019667E+01
-7.1706903433E+00 6.2100000000E+00 1.3821019667E+01
-1.7926725858E+00 9.3150000000E+00 1.3821019667E+01
3.5853451717E+00 1.2420000000E+01 1.3821019667E+01
-1.2548708101E+01 9.3150000000E+00 1.3821019667E+01
-7.1706903433E+00 1.2420000000E+01 1.3821019667E+01
-1.7926725858E+00 1.5525000000E+01 1.3821019667E+01
1.7926725858E+00 3.1050000000E+00 8.8095196673E+00
7.1706903433E+00 6.2100000000E+00 8.8095196673E+00
1.2548708101E+01 9.3150000000E+00 8.8095196673E+00
-3.5853451717E+00 6.2100000000E+00 8.8095196673E+00
1.7926725858E+00 9.3150000000E+00 8.8095196673E+00
7.1706903433E+00 1.2420000000E+01 8.8095196673E+00
-8.9633629292E+00 9.3150000000E+00 8.8095196673E+00
-3.5853451717E+00 1.2420000000E+01 8.8095196673E+00
1.7926725858E+00 1.5525000000E+01 8.8095196673E+00
1.7926725858E+00 3.1050000000E+00 1.8832519667E+01
7.1706903433E+00 6.2100000000E+00 1.8832519667E+01
1.2548708101E+01 9.3150000000E+00 1.8832519667E+01
-3.5853451717E+00 6.2100000000E+00 1.8832519667E+01
1.7926725858E+00 9.3150000000E+00 1.8832519667E+01
7.1706903433E+00 1.2420000000E+01 1.8832519667E+01
-8.9633629292E+00 9.3150000000E+00 1.8832519667E+01
-3.5853451717E+00 1.2420000000E+01 1.8832519667E+01
1.7926725858E+00 1.5525000000E+01 1.8832519667E+01
xred 1.1111111111E-01 2.2222222222E-01 3.4786625000E-05
4.4444444444E-01 2.2222222222E-01 3.4786625000E-05
7.7777777778E-01 2.2222222222E-01 3.4786625000E-05
1.1111111111E-01 5.5555555556E-01 3.4786625000E-05
4.4444444444E-01 5.5555555556E-01 3.4786625000E-05
7.7777777778E-01 5.5555555556E-01 3.4786625000E-05
1.1111111111E-01 8.8888888889E-01 3.4786625000E-05
4.4444444444E-01 8.8888888889E-01 3.4786625000E-05
7.7777777778E-01 8.8888888889E-01 3.4786625000E-05
1.1111111111E-01 2.2222222222E-01 5.0003478662E-01
4.4444444444E-01 2.2222222222E-01 5.0003478662E-01
7.7777777778E-01 2.2222222222E-01 5.0003478662E-01
1.1111111111E-01 5.5555555556E-01 5.0003478662E-01
4.4444444444E-01 5.5555555556E-01 5.0003478662E-01
7.7777777778E-01 5.5555555556E-01 5.0003478662E-01
1.1111111111E-01 8.8888888889E-01 5.0003478662E-01
4.4444444444E-01 8.8888888889E-01 5.0003478662E-01
7.7777777778E-01 8.8888888889E-01 5.0003478662E-01
2.2222222222E-01 1.1111111111E-01 2.5003478662E-01
5.5555555556E-01 1.1111111111E-01 2.5003478662E-01
8.8888888889E-01 1.1111111111E-01 2.5003478662E-01
2.2222222222E-01 4.4444444444E-01 2.5003478662E-01
5.5555555556E-01 4.4444444444E-01 2.5003478662E-01
8.8888888889E-01 4.4444444444E-01 2.5003478662E-01
2.2222222222E-01 7.7777777778E-01 2.5003478662E-01
5.5555555556E-01 7.7777777778E-01 2.5003478662E-01
8.8888888889E-01 7.7777777778E-01 2.5003478662E-01
2.2222222222E-01 1.1111111111E-01 7.5003478662E-01
5.5555555556E-01 1.1111111111E-01 7.5003478662E-01
8.8888888889E-01 1.1111111111E-01 7.5003478662E-01
2.2222222222E-01 4.4444444444E-01 7.5003478662E-01
5.5555555556E-01 4.4444444444E-01 7.5003478662E-01
8.8888888889E-01 4.4444444444E-01 7.5003478662E-01
2.2222222222E-01 7.7777777778E-01 7.5003478662E-01
5.5555555556E-01 7.7777777778E-01 7.5003478662E-01
8.8888888889E-01 7.7777777778E-01 7.5003478662E-01
1.1111111111E-01 2.2222222222E-01 1.8946521337E-01
4.4444444444E-01 2.2222222222E-01 1.8946521337E-01
7.7777777778E-01 2.2222222222E-01 1.8946521337E-01
1.1111111111E-01 5.5555555556E-01 1.8946521337E-01
4.4444444444E-01 5.5555555556E-01 1.8946521337E-01
7.7777777778E-01 5.5555555556E-01 1.8946521337E-01
1.1111111111E-01 8.8888888889E-01 1.8946521337E-01
4.4444444444E-01 8.8888888889E-01 1.8946521337E-01
7.7777777778E-01 8.8888888889E-01 1.8946521337E-01
1.1111111111E-01 2.2222222222E-01 6.8946521337E-01
4.4444444444E-01 2.2222222222E-01 6.8946521337E-01
7.7777777778E-01 2.2222222222E-01 6.8946521337E-01
1.1111111111E-01 5.5555555556E-01 6.8946521337E-01
4.4444444444E-01 5.5555555556E-01 6.8946521337E-01
7.7777777778E-01 5.5555555556E-01 6.8946521337E-01
1.1111111111E-01 8.8888888889E-01 6.8946521337E-01
4.4444444444E-01 8.8888888889E-01 6.8946521337E-01
7.7777777778E-01 8.8888888889E-01 6.8946521337E-01
2.2222222222E-01 1.1111111111E-01 4.3946521337E-01
5.5555555556E-01 1.1111111111E-01 4.3946521337E-01
8.8888888889E-01 1.1111111111E-01 4.3946521337E-01
2.2222222222E-01 4.4444444444E-01 4.3946521337E-01
5.5555555556E-01 4.4444444444E-01 4.3946521337E-01
8.8888888889E-01 4.4444444444E-01 4.3946521337E-01
2.2222222222E-01 7.7777777778E-01 4.3946521337E-01
5.5555555556E-01 7.7777777778E-01 4.3946521337E-01
8.8888888889E-01 7.7777777778E-01 4.3946521337E-01
2.2222222222E-01 1.1111111111E-01 9.3946521337E-01
5.5555555556E-01 1.1111111111E-01 9.3946521337E-01
8.8888888889E-01 1.1111111111E-01 9.3946521337E-01
2.2222222222E-01 4.4444444444E-01 9.3946521337E-01
5.5555555556E-01 4.4444444444E-01 9.3946521337E-01
8.8888888889E-01 4.4444444444E-01 9.3946521337E-01
2.2222222222E-01 7.7777777778E-01 9.3946521337E-01
5.5555555556E-01 7.7777777778E-01 9.3946521337E-01
8.8888888889E-01 7.7777777778E-01 9.3946521337E-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.
-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 ( 2) 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 ( 882) of the index (
1) differs from its standard size ( 666)
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.
npfft, npband and npkpt 1 1 2
mpi_enreg%sizecart(1),np_fft 1 1
mpi_enreg%sizecart(2),np_band 1 1
mpi_enreg%sizecart(3),np_kpt 2 2
in initmpi_grid : me_fft, me_band, me_kpt are 0 0
0
in initmpi:me_fft, me_band, me_kpt are 0 0 0
Unit cell volume ucvol= 6.0253748E+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)= 19.845 => boxcut(ratio)= 2.14134
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 108 108 120
ecut(hartree)= 39.690 => boxcut(ratio)= 2.04411
-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
-P-0000
================================================================================
-P-0000
-P-0000 - hdr_check: checking restart file header for consistency -
-P-0000
-P-0000
-P-0000 current calculation restart file
-P-0000 ------------------- ------------
-P-0000
-P-0000 calculation expects a wf_planewave | input file contains a
wf_planewave
-P-0000 . ABINIT code version 5.8.4 | ABINIT code version 5.8.4
-P-0000 . date 20091118 bantot 666 natom 72 | date 20091116 bantot 666
natom 72
-P-0000 nkpt 2 nsym216 ngfft 108, 108, 120 | nkpt 2 nsym216 ngfft
108, 108, 120
-P-0000 ntypat 2 ecut_eff 19.8450000 | ntypat 2 ecut_eff
18.0000000
-P-0000 usepaw 1 | usepaw 1
-P-0000 usewvl 0 | usewvl 0
-P-0000 rprimd: | rprimd:
-P-0000 16.1340533 9.3150000 0.0000000 | 16.1340533 9.3150000
0.0000000
-P-0000 -16.1340533 9.3150000 0.0000000 | -16.1340533 9.3150000
0.0000000
-P-0000 0.0000000 0.0000000 20.0460000 | 0.0000000 0.0000000
20.0460000
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 input ecut_eff= 19.845000 /= disk file ecut_eff= 18.000000.
-P-0000 PAW: ecutdg 36.000000 | PAW: ecutdg 36.000000
-P-0000 nband: | nband:
-P-0000 333 333 | 333 333
-P-0000 symafm: | symafm:
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 symrel: | symrel:
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1
-P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1
-P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1
-P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1
-P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1
-P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1
-P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1
-P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1
-P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1
-P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1
-P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1
-P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1
-P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1
-P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1
-P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1
-P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1
-P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1
-P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1
-P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1
-P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1
-P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1
-P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1
-P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1
-P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1
-P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1
-P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1
-P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1
-P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1
-P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1
-P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1
-P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1
-P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1
-P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1
-P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1
-P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1
-P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1
-P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1
-P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1
-P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1
-P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1
-P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1
-P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1
-P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1
-P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1
-P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1
-P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1
-P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1
-P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1
-P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1
-P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1
-P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1
-P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1
-P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1
-P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1
-P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1
-P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1
-P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1
-P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1
-P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1
-P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1
-P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1
-P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1
-P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1
-P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1
-P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1
-P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1
-P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1
-P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1
-P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1
-P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1
-P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1
-P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1
-P-0000 typat: | typat:
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 2 2 2 2 2 2 2 2 2 2 2 2 | 2 2 2 2 2 2 2 2
2 2 2 2
-P-0000 2 2 2 2 2 2 2 2 2 2 2 2 | 2 2 2 2 2 2 2 2
2 2 2 2
-P-0000 2 2 2 2 2 2 2 2 2 2 2 2 | 2 2 2 2 2 2 2 2
2 2 2 2
-P-0000 so_psp : | so_psp :
-P-0000 1 1 | 1 1
-P-0000 istwfk: | istwfk:
-P-0000 1 1 | 1 1
-P-0000 kpt: | kpt:
-P-0000 0.0000000 0.0000000 0.2500000 | 0.0000000 0.0000000
0.2500000
-P-0000 0.5000000 0.0000000 0.2500000 | 0.5000000 0.0000000
0.2500000
-P-0000 wtk: | wtk:
-P-0000 0.250 0.750 | 0.250 0.750
-P-0000 occ: | occ:
-P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0
-P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0
-P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0
-P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0
-P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0
-P-0000 tnons: | tnons:
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.3333333 0.0000000 0.0000000 | 0.3333333 0.0000000
0.0000000
-P-0000 -0.3333333 0.0000000 0.0000000 | -0.3333333 0.0000000
0.0000000
-P-0000 0.0000000 0.3333333 0.0000000 | 0.0000000 0.3333333
0.0000000
-P-0000 0.3333333 0.3333333 0.0000000 | 0.3333333 0.3333333
0.0000000
-P-0000 -0.3333333 0.3333333 0.0000000 | -0.3333333 0.3333333
0.0000000
-P-0000 0.0000000 -0.3333333 0.0000000 | 0.0000000 -0.3333333
0.0000000
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-P-0000 0.8888889 0.1111111 0.7500348 | 0.8888889 0.1111111
0.7500348
-P-0000 0.2222222 0.4444444 0.7500348 | 0.2222222 0.4444444
0.7500348
-P-0000 0.5555556 0.4444444 0.7500348 | 0.5555556 0.4444444
0.7500348
-P-0000 0.8888889 0.4444444 0.7500348 | 0.8888889 0.4444444
0.7500348
-P-0000 0.2222222 0.7777778 0.7500348 | 0.2222222 0.7777778
0.7500348
-P-0000 0.5555556 0.7777778 0.7500348 | 0.5555556 0.7777778
0.7500348
-P-0000 0.8888889 0.7777778 0.7500348 | 0.8888889 0.7777778
0.7500348
-P-0000 0.1111111 0.2222222 0.1894652 | 0.1111111 0.2222222
0.1894652
-P-0000 0.4444444 0.2222222 0.1894652 | 0.4444444 0.2222222
0.1894652
-P-0000 0.7777778 0.2222222 0.1894652 | 0.7777778 0.2222222
0.1894652
-P-0000 0.1111111 0.5555556 0.1894652 | 0.1111111 0.5555556
0.1894652
-P-0000 0.4444444 0.5555556 0.1894652 | 0.4444444 0.5555556
0.1894652
-P-0000 0.7777778 0.5555556 0.1894652 | 0.7777778 0.5555556
0.1894652
-P-0000 0.1111111 0.8888889 0.1894652 | 0.1111111 0.8888889
0.1894652
-P-0000 0.4444444 0.8888889 0.1894652 | 0.4444444 0.8888889
0.1894652
-P-0000 0.7777778 0.8888889 0.1894652 | 0.7777778 0.8888889
0.1894652
-P-0000 0.1111111 0.2222222 0.6894652 | 0.1111111 0.2222222
0.6894652
-P-0000 0.4444444 0.2222222 0.6894652 | 0.4444444 0.2222222
0.6894652
-P-0000 0.7777778 0.2222222 0.6894652 | 0.7777778 0.2222222
0.6894652
-P-0000 0.1111111 0.5555556 0.6894652 | 0.1111111 0.5555556
0.6894652
-P-0000 0.4444444 0.5555556 0.6894652 | 0.4444444 0.5555556
0.6894652
-P-0000 0.7777778 0.5555556 0.6894652 | 0.7777778 0.5555556
0.6894652
-P-0000 0.1111111 0.8888889 0.6894652 | 0.1111111 0.8888889
0.6894652
-P-0000 0.4444444 0.8888889 0.6894652 | 0.4444444 0.8888889
0.6894652
-P-0000 0.7777778 0.8888889 0.6894652 | 0.7777778 0.8888889
0.6894652
-P-0000 0.2222222 0.1111111 0.4394652 | 0.2222222 0.1111111
0.4394652
-P-0000 0.5555556 0.1111111 0.4394652 | 0.5555556 0.1111111
0.4394652
-P-0000 0.8888889 0.1111111 0.4394652 | 0.8888889 0.1111111
0.4394652
-P-0000 0.2222222 0.4444444 0.4394652 | 0.2222222 0.4444444
0.4394652
-P-0000 0.5555556 0.4444444 0.4394652 | 0.5555556 0.4444444
0.4394652
-P-0000 0.8888889 0.4444444 0.4394652 | 0.8888889 0.4444444
0.4394652
-P-0000 0.2222222 0.7777778 0.4394652 | 0.2222222 0.7777778
0.4394652
-P-0000 0.5555556 0.7777778 0.4394652 | 0.5555556 0.7777778
0.4394652
-P-0000 0.8888889 0.7777778 0.4394652 | 0.8888889 0.7777778
0.4394652
-P-0000 0.2222222 0.1111111 0.9394652 | 0.2222222 0.1111111
0.9394652
-P-0000 0.5555556 0.1111111 0.9394652 | 0.5555556 0.1111111
0.9394652
-P-0000 0.8888889 0.1111111 0.9394652 | 0.8888889 0.1111111
0.9394652
-P-0000 0.2222222 0.4444444 0.9394652 | 0.2222222 0.4444444
0.9394652
-P-0000 0.5555556 0.4444444 0.9394652 | 0.5555556 0.4444444
0.9394652
-P-0000 0.8888889 0.4444444 0.9394652 | 0.8888889 0.4444444
0.9394652
-P-0000 0.2222222 0.7777778 0.9394652 | 0.2222222 0.7777778
0.9394652
-P-0000 0.5555556 0.7777778 0.9394652 | 0.5555556 0.7777778
0.9394652
-P-0000 0.8888889 0.7777778 0.9394652 | 0.8888889 0.7777778
0.9394652
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 Restart of self-consistent calculation need translated
wavefunctions.
-P-0000 Indeed, critical differences between current calculation and
-P-0000 restart file have been detected in:
-P-0000 * the plane-wave cutoff
-P-0000
================================================================================
-P-0000 initwf : disk file gives npw= 21962 nband= 333 for k pt number=
1
-P-0000 initwf : 333 bands have been initialized from disk
-P-0000 leave_test : synchronization done...
wfsinp: loop on k-points and spins done in parallel
pareigocc : MPI_ALLREDUCE
-P-0000 leave_test : synchronization done...
wfsinp: loop on k-points done in parallel
-P-0000 - newkpt: read input wf with ikpt,npw= 1 21962, make ikpt,npw=
1 25492
ERRRRRRRRRRR
-P-0000
-P-0000 leave_new : decision taken to exit ...
-P-0000 leave_new : synchronization done...
-P-0000 leave_new : exiting...
*** An error occurred in MPI_Barrier
*** after MPI was finalized
*** MPI_ERRORS_ARE_FATAL (your MPI job will now abort)
[quadmachine2:29719] Abort after MPI_FINALIZE completed successfully; not
able to guarantee that all other processes were killed!
--------------------------------------------------------------------------
mpirun has exited due to process rank 0 with PID 29719 on
node quadmachine2 exiting without calling "finalize". This may
have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).
--------------------------------------------------------------------------
*** An error occurred in MPI_Barrier
*** after MPI was finalized
*** MPI_ERRORS_ARE_FATAL (your MPI job will now abort)
[quadmachine3:29476] Abort after MPI_FINALIZE completed successfully; not
able to guarantee that all other processes were killed!
#ZnO wurzite (hexagonal) structure
#Structural optimization run
#Datasets: convergence on ecut
# ndtset 1
# Set 1 : Internal coordinate optimization
# ionmov1 2 # Use BFGS algorithm for structural optimization
# ntime1 30 # Maximum number of optimization steps
# tolmxf1 1.0e-6 # Optimization is converged when maximum force
# tolvrs1 1.0d-15 # Strict tolerance on (squared) residual of the SCF
# kptopt 1
# ngkpt 2 2 2 # 2x2x2 Monkhorst-Pack grid
# nshiftk 1 # Use one copy of grid only (default)
# shiftk 0.0 0.0 0.5 # This choice of origin for the k point grid
# preserves the hexagonal symmetry of the grid,
# which would be broken by the default choice.
# Set 2 : Lattice parameter relaxation (including re-optimization of
# internal coordinates)
dilatmx 1.05 # Maximum scaling allowed for lattice parameters
irdwfk 1 # Start with wave functions from dataset 1
# getxred -1 # Start with reduced coordinates from dataset 1
ionmov 2 # Use BFGS algorithm
ntime 40 # Maximum number of optimization steps
optcell 2 # Fully optimize unit cell geometry, keeping symmetry
tolmxf 1.0e-6 # Convergence limit for forces as above
strfact 100 # Test convergence of stresses (Hartree/bohr^3) by
# multiplying by this factor and applying force
# convergence test
tolvrs 1.0d-15 # Strict tolerance on (squared) residual of the SCF
kptopt 1
ngkpt 2 2 2 # 2x2x2 Monkhorst-Pack grid
nshiftk 1 # Use one copy of grid only (default)
shiftk 0.0 0.0 0.5 # This choice of origin for the k point grid
# preserves the hexagonal symmetry of the grid,
# which would be broken by the default choice.
#Common input data
#Starting approximation for the unit cell
acell 2*18.63 20.046 Bohr #optimized 3x3x2 cell
rprim sqrt(0.75) 0.5 0.0
-sqrt(0.75) 0.5 0.0
0.0 0.0 1.0
chkprim 0
#Definition of the atom types and atoms
ntypat 2
znucl 30 8
natom 72
typat 36*1 36*2
xred 0.111111111111 0.222222222222 0.000034786625
0.444444444444 0.222222222222 0.000034786625
0.777777777778 0.222222222222 0.000034786625
0.111111111111 0.555555555556 0.000034786625
0.444444444444 0.555555555556 0.000034786625
0.777777777778 0.555555555556 0.000034786625
0.111111111111 0.888888888889 0.000034786625
0.444444444444 0.888888888889 0.000034786625
0.777777777778 0.888888888889 0.000034786625
0.111111111111 0.222222222222 0.500034786625
0.444444444444 0.222222222222 0.500034786625
0.777777777778 0.222222222222 0.500034786625
0.111111111111 0.555555555556 0.500034786625
0.444444444444 0.555555555556 0.500034786625
0.777777777778 0.555555555556 0.500034786625
0.111111111111 0.888888888889 0.500034786625
0.444444444444 0.888888888889 0.500034786625
0.777777777778 0.888888888889 0.500034786625
0.222222222222 0.111111111111 0.250034786625
0.555555555556 0.111111111111 0.250034786625
0.888888888889 0.111111111111 0.250034786625
0.222222222222 0.444444444444 0.250034786625
0.555555555556 0.444444444444 0.250034786625
0.888888888889 0.444444444444 0.250034786625
0.222222222222 0.777777777778 0.250034786625
0.555555555556 0.777777777778 0.250034786625
0.888888888889 0.777777777778 0.250034786625
0.222222222222 0.111111111111 0.750034786625
0.555555555556 0.111111111111 0.750034786625
0.888888888889 0.111111111111 0.750034786625
0.222222222222 0.444444444444 0.750034786625
0.555555555556 0.444444444444 0.750034786625
0.888888888889 0.444444444444 0.750034786625
0.222222222222 0.777777777778 0.750034786625
0.555555555556 0.777777777778 0.750034786625
0.888888888889 0.777777777778 0.750034786625
0.111111111111 0.222222222222 0.189465213375
0.444444444444 0.222222222222 0.189465213375
0.777777777778 0.222222222222 0.189465213375
0.111111111111 0.555555555556 0.189465213375
0.444444444444 0.555555555556 0.189465213375
0.777777777778 0.555555555556 0.189465213375
0.111111111111 0.888888888889 0.189465213375
0.444444444444 0.888888888889 0.189465213375
0.777777777778 0.888888888889 0.189465213375
0.111111111111 0.222222222222 0.689465213375
0.444444444444 0.222222222222 0.689465213375
0.777777777778 0.222222222222 0.689465213375
0.111111111111 0.555555555556 0.689465213375
0.444444444444 0.555555555556 0.689465213375
0.777777777778 0.555555555556 0.689465213375
0.111111111111 0.888888888889 0.689465213375
0.444444444444 0.888888888889 0.689465213375
0.777777777778 0.888888888889 0.689465213375
0.222222222222 0.111111111111 0.439465213375
0.555555555556 0.111111111111 0.439465213375
0.888888888889 0.111111111111 0.439465213375
0.222222222222 0.444444444444 0.439465213375
0.555555555556 0.444444444444 0.439465213375
0.888888888889 0.444444444444 0.439465213375
0.222222222222 0.777777777778 0.439465213375
0.555555555556 0.777777777778 0.439465213375
0.888888888889 0.777777777778 0.439465213375
0.222222222222 0.111111111111 0.939465213375
0.555555555556 0.111111111111 0.939465213375
0.888888888889 0.111111111111 0.939465213375
0.222222222222 0.444444444444 0.939465213375
0.555555555556 0.444444444444 0.939465213375
0.888888888889 0.444444444444 0.939465213375
0.222222222222 0.777777777778 0.939465213375
0.555555555556 0.777777777778 0.939465213375
0.888888888889 0.777777777778 0.939465213375
#Definition of the plane wave basis set
ecut 18.0 # Maximum kinetic energy cutoff (Hartree)
ecutsm 0.5 # Smoothing energy needed for lattice paramete
pawecutdg 36.0
# GGA+U definition
# usepawu 1
# lpawu 2 -1
# upawu4 9.5 0.0 eV # Relaxation without U
# jpawu4 1.0 0.0 eV # Relaxation without J
#Definition of the self-consistency procedure
diemac 9.0 # Model dielectric preconditioner
nstep 60 # Maxiumum number of SCF iterations
istwfk *1 # Do NOT take advantage of the time-reversal symmetry
#Definition of parallelization
paral_kgb 1 # Parallelize over k-points
wfoptalg 14 # Locally Optimal Block Preconditioned
ConjugateGradient
nloalg 4 # Non Local Algorithm
fftalg 401 # FFT routines for MPI
intxc 0 # "Usual" xc quadrature on fft grid
fft_opt_lob 2 # Calls to getghc made parallel on set of bands
nbdblock
npkpt 2 # Number of processors for k-point parallelization
npband 1 # Number of processors for band parallization
npfft 1 # Number of processors for fft parallelization
bandpp 1 # Bands per processor
iprcch 4 # Forces corrected with use of Harris functional
formula
accesswff 1 # Make wave functions accessible via MPI I/O
# mkmem 2
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- [abinit-forum] abinip crashes due to dilatmx statement, Marc Sämann, 11/18/2009
- Re: [abinit-forum] abinip crashes due to dilatmx statement, Aldo Humberto Romero, 11/18/2009
- Re: [abinit-forum] abinip crashes due to dilatmx statement, Marc Sämann, 11/19/2009
- Re: [abinit-forum] abinip crashes due to dilatmx statement, Aldo Humberto Romero, 11/18/2009
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