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Re: [abinit-forum] dlog/log10 is 0 or less


Chronological Thread 
  • From: "Torben M. Hansen" <HANSEN.Torben@nims.go.jp>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] dlog/log10 is 0 or less
  • Date: Wed, 23 Feb 2005 20:04:04 +0900
  • Organization: NIMS
On Wednesday 23 February 2005 19:28, verstraete@pcpm.ucl.ac.be wrote:
> btw: ecut 10.0 for carbon is kind of useless, and toldfe 1.0e-8 will never
> give you forces converged to 1.0e-4: I presume this is a preliminary
> thing.
Yes, it is preliminary. Most values are just taken from a tutorial.

I'm very new to MPI, and I was strugling with the compilation so there may
very well be errors.
Anyway here is the stdout (the stderr was what was given in the previous mail)

ABINIT

Give name for formatted input file:
c60_relax-2.in
Give name for formatted output file:
c60_relax-2.out
Give root name for generic input files:
c60_relax-2i
Give root name for generic output files:
c60_relax-2o
Give root name for generic temporary files:
c60_relax-2
-P-0000
-P-0000 isfile : WARNING -
-P-0000 Finds that output file c60_relax-2.out
-P-0000 already exists.
-P-0000 new name assigned:c60_relax-2.outA
-P-0000
-P-0000
-P-0000 isfile : WARNING -
-P-0000 Finds that output file c60_relax-2.outA
-P-0000 already exists.
-P-0000 new name assigned:c60_relax-2.outB
-P-0000
-P-0000
-P-0000 isfile : WARNING -
-P-0000 Finds that output file c60_relax-2.outB
-P-0000 already exists.
-P-0000 new name assigned:c60_relax-2.outC
-P-0000
-P-0000
-P-0000 isfile : WARNING -
-P-0000 Finds that output file c60_relax-2.outC
-P-0000 already exists.
-P-0000 new name assigned:c60_relax-2.outD
-P-0000
-P-0000 leave_test : synchronization done...

Version 4.3.4 of ABINIT
(MPI version, prepared for a Hitachi SR8000 computer)

Copyright (C) 1998-2003 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/Infos/copyright 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/Infos/contributors.
Please read ~ABINIT/Infos/acknowledgments.htm for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .

Starting date : Wed 23 Feb 2005.

- input file -> c60_relax-2.in
- output file -> c60_relax-2.outD
- root for input files -> c60_relax-2i
- root for output files -> c60_relax-2o

instrng : 99 lines of input have been read

iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is ../Pseudopotentials/6c.pspnc
read the values zionpsp= 4.0 , pspcod= 1 , lmax= 1

iofn2 : deduce mpsang = 2, n1xccc =2501.
-P-0000 leave_test : synchronization done...

invars1m : enter jdtset= 0
ingeo : takes atomic coordinates from input array xcart
symspgr : the symmetry operation no. 1 is the identity
symspgr : the symmetry operation no. 2 is an inversion
symaxes : the symmetry operation no. 3 is a 2-axis
symplanes : the symmetry operation no. 4 is a mirror plane
symaxes : the symmetry operation no. 5 is a 2-axis
symplanes : the symmetry operation no. 6 is a mirror plane
symaxes : the symmetry operation no. 7 is a 2-axis
symplanes : the symmetry operation no. 8 is a mirror plane
symaxes : the symmetry operation no. 9 is a 3-axis
symspgr : the symmetry operation no. 10 is a -3 axis
symaxes : the symmetry operation no. 11 is a 3-axis
symspgr : the symmetry operation no. 12 is a -3 axis
symaxes : the symmetry operation no. 13 is a 3-axis
symspgr : the symmetry operation no. 14 is a -3 axis
symaxes : the symmetry operation no. 15 is a 3-axis
symspgr : the symmetry operation no. 16 is a -3 axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -3 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -3 axis
symaxes : the symmetry operation no. 21 is a 3-axis
symspgr : the symmetry operation no. 22 is a -3 axis
symaxes : the symmetry operation no. 23 is a 3-axis
symspgr : the symmetry operation no. 24 is a -3 axis
symspgr : spgroup= 200 Pm -3 (=Th^1)
inkpts: Sum of 1 k point weights is 1.000000

inkpts : istwfk preprocessed, gives following first values (max. 6): 2
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 1 and mkmem = 1, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 1 and mkqmem = 1, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 1 and mk1mem = 1, ground state wf handled in
core.

Symmetries : space group Pm -3 (#200); Bravais cP (primitive cubic)
invars2: take the default value of fband= 1.25000000E-01
inkpts: Sum of 1 k point weights is 1.000000

inkpts : istwfk preprocessed, gives following first values (max. 6): 2
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
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 50 50 50
max ecut= 1.067215E+01
getng: value of mgfft= 50 and nfft= 125000
getng: values of ngfft(4),ngfft(5),ngfft(6) 51 51 50
getmpw: optimal value of mpw= 3721

iofn2 : deduce lmnmax = 1, lnmax = 1,
lmnmaxso= 1, lnmaxso= 1.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 3 iscf = 5 ixc =

1
lmnmax = 1 lnmax = 1 mband = 128 mffmem =

1
P mgfft = 50 mkmem = 1 mpssoang= 2 mpw =
3721
mqgrid = 1201 natom = 60 nfft = 125000 nkpt =

1
nloalg = 4 nspden = 1 nspinor = 1 nsppol =

1
nsym = 24 n1xccc = 2501 ntypat = 1 occopt =

1
================================================================================
P This job should need less than 36.224 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 7.270 Mbytes ; DEN or POT disk file : 0.956 Mbytes.
================================================================================

Biggest array : f_fftgr(disk), with 9.5387 MBytes.
-P-0000 leave_test : synchronization done...
memana : allocated an array of 9.539 Mbytes, for testing purposes.
memana : allocated 36.224 Mbytes, for testing purposes.
The job will continue.
-outvars: echo values of preprocessed input variables --------
acell 1.7000000000E+01 1.7000000000E+01 1.7000000000E+01 Bohr
amu 1.20110000E+01
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 1.00000000E+01 Hartree
ionmov 3
istwfk 2
P mkmem 1
natom 60
nband 128
ngfft 50 50 50
nkpt 1
nstep 30
nsym 24
ntime 50
ntypat 1
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
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
spgroup 200
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
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 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
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
toldfe 1.00000000E-08 Hartree
tolmxf 5.00000000E-04
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 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
xangst 6.8117948744E+00 7.0606300626E+00 5.1980062705E+00
7.9444186665E+00 5.2280062705E+00 4.4980062706E+00
6.8117948744E+00 7.0606300626E+00 3.7980062706E+00
7.5117948744E+00 5.9280062705E+00 5.6306300626E+00
7.5117948744E+00 5.9280062705E+00 3.3653824785E+00
5.6306300626E+00 7.5117948744E+00 5.9280062705E+00
3.3653824785E+00 7.5117948744E+00 5.9280062705E+00
4.4980062706E+00 7.9444186665E+00 5.2280062705E+00
5.1980062705E+00 6.8117948744E+00 7.0606300626E+00
3.7980062706E+00 6.8117948744E+00 7.0606300626E+00
2.1842176667E+00 7.0606300626E+00 5.1980062705E+00
1.0515938746E+00 5.2280062705E+00 4.4980062706E+00
2.1842176667E+00 7.0606300626E+00 3.7980062706E+00
1.4842176667E+00 5.9280062705E+00 5.6306300626E+00
1.4842176667E+00 5.9280062705E+00 3.3653824785E+00
1.0515938746E+00 3.7680062706E+00 4.4980062706E+00
2.1842176667E+00 1.9353824785E+00 5.1980062705E+00
2.1842176667E+00 1.9353824785E+00 3.7980062706E+00
1.4842176667E+00 3.0680062706E+00 5.6306300626E+00
1.4842176667E+00 3.0680062706E+00 3.3653824785E+00
3.3653824785E+00 1.4842176667E+00 5.9280062705E+00
5.6306300626E+00 1.4842176667E+00 5.9280062705E+00
4.4980062706E+00 1.0515938746E+00 5.2280062705E+00
5.1980062705E+00 2.1842176667E+00 7.0606300626E+00
3.7980062706E+00 2.1842176667E+00 7.0606300626E+00
7.9444186665E+00 3.7680062706E+00 4.4980062706E+00
6.8117948744E+00 1.9353824785E+00 5.1980062705E+00
6.8117948744E+00 1.9353824785E+00 3.7980062706E+00
7.5117948744E+00 3.0680062706E+00 5.6306300626E+00
7.5117948744E+00 3.0680062706E+00 3.3653824785E+00
5.6306300626E+00 7.5117948744E+00 3.0680062706E+00
4.4980062706E+00 7.9444186665E+00 3.7680062706E+00
3.3653824785E+00 7.5117948744E+00 3.0680062706E+00
5.1980062705E+00 6.8117948744E+00 1.9353824785E+00
3.7980062706E+00 6.8117948744E+00 1.9353824785E+00
3.3653824785E+00 1.4842176667E+00 3.0680062706E+00
4.4980062706E+00 1.0515938746E+00 3.7680062706E+00
5.6306300626E+00 1.4842176667E+00 3.0680062706E+00
5.1980062705E+00 2.1842176667E+00 1.9353824785E+00
3.7980062706E+00 2.1842176667E+00 1.9353824785E+00
7.0606300626E+00 5.1980062705E+00 6.8117948744E+00
5.9280062705E+00 5.6306300626E+00 7.5117948744E+00
5.9280062705E+00 3.3653824785E+00 7.5117948744E+00
7.0606300626E+00 3.7980062706E+00 6.8117948744E+00
5.2280062705E+00 4.4980062706E+00 7.9444186665E+00
3.0680062706E+00 5.6306300626E+00 7.5117948744E+00
1.9353824785E+00 5.1980062705E+00 6.8117948744E+00
1.9353824785E+00 3.7980062706E+00 6.8117948744E+00
3.0680062706E+00 3.3653824785E+00 7.5117948744E+00
3.7680062706E+00 4.4980062706E+00 7.9444186665E+00
7.0606300626E+00 5.1980062705E+00 2.1842176667E+00
7.0606300626E+00 3.7980062706E+00 2.1842176667E+00
5.9280062705E+00 5.6306300626E+00 1.4842176667E+00
5.9280062705E+00 3.3653824785E+00 1.4842176667E+00
5.2280062705E+00 4.4980062706E+00 1.0515938746E+00
1.9353824785E+00 5.1980062705E+00 2.1842176667E+00
1.9353824785E+00 3.7980062706E+00 2.1842176667E+00
3.0680062706E+00 5.6306300626E+00 1.4842176667E+00
3.0680062706E+00 3.3653824785E+00 1.4842176667E+00
3.7680062706E+00 4.4980062706E+00 1.0515938746E+00
xcart 1.2872426793E+01 1.3342657151E+01 9.8228082937E+00
1.5012775573E+01 9.8795000777E+00 8.5000000000E+00
1.2872426793E+01 1.3342657151E+01 7.1771917063E+00
1.4195235087E+01 1.1202308371E+01 1.0640348780E+01
1.4195235087E+01 1.1202308371E+01 6.3596512202E+00
1.0640348780E+01 1.4195235087E+01 1.1202308371E+01
6.3596512202E+00 1.4195235087E+01 1.1202308371E+01
8.5000000000E+00 1.5012775573E+01 9.8795000777E+00
9.8228082937E+00 1.2872426793E+01 1.3342657151E+01
7.1771917063E+00 1.2872426793E+01 1.3342657151E+01
4.1275732070E+00 1.3342657151E+01 9.8228082937E+00
1.9872244272E+00 9.8795000777E+00 8.5000000000E+00
4.1275732070E+00 1.3342657151E+01 7.1771917063E+00
2.8047649133E+00 1.1202308371E+01 1.0640348780E+01
2.8047649133E+00 1.1202308371E+01 6.3596512202E+00
1.9872244272E+00 7.1204999223E+00 8.5000000000E+00
4.1275732070E+00 3.6573428488E+00 9.8228082937E+00
4.1275732070E+00 3.6573428488E+00 7.1771917063E+00
2.8047649133E+00 5.7976916286E+00 1.0640348780E+01
2.8047649133E+00 5.7976916286E+00 6.3596512202E+00
6.3596512202E+00 2.8047649133E+00 1.1202308371E+01
1.0640348780E+01 2.8047649133E+00 1.1202308371E+01
8.5000000000E+00 1.9872244272E+00 9.8795000777E+00
9.8228082937E+00 4.1275732070E+00 1.3342657151E+01
7.1771917063E+00 4.1275732070E+00 1.3342657151E+01
1.5012775573E+01 7.1204999223E+00 8.5000000000E+00
1.2872426793E+01 3.6573428488E+00 9.8228082937E+00
1.2872426793E+01 3.6573428488E+00 7.1771917063E+00
1.4195235087E+01 5.7976916286E+00 1.0640348780E+01
1.4195235087E+01 5.7976916286E+00 6.3596512202E+00
1.0640348780E+01 1.4195235087E+01 5.7976916286E+00
8.5000000000E+00 1.5012775573E+01 7.1204999223E+00
6.3596512202E+00 1.4195235087E+01 5.7976916286E+00
9.8228082937E+00 1.2872426793E+01 3.6573428488E+00
7.1771917063E+00 1.2872426793E+01 3.6573428488E+00
6.3596512202E+00 2.8047649133E+00 5.7976916286E+00
8.5000000000E+00 1.9872244272E+00 7.1204999223E+00
1.0640348780E+01 2.8047649133E+00 5.7976916286E+00
9.8228082937E+00 4.1275732070E+00 3.6573428488E+00
7.1771917063E+00 4.1275732070E+00 3.6573428488E+00
1.3342657151E+01 9.8228082937E+00 1.2872426793E+01
1.1202308371E+01 1.0640348780E+01 1.4195235087E+01
1.1202308371E+01 6.3596512202E+00 1.4195235087E+01
1.3342657151E+01 7.1771917063E+00 1.2872426793E+01
9.8795000777E+00 8.5000000000E+00 1.5012775573E+01
5.7976916286E+00 1.0640348780E+01 1.4195235087E+01
3.6573428488E+00 9.8228082937E+00 1.2872426793E+01
3.6573428488E+00 7.1771917063E+00 1.2872426793E+01
5.7976916286E+00 6.3596512202E+00 1.4195235087E+01
7.1204999223E+00 8.5000000000E+00 1.5012775573E+01
1.3342657151E+01 9.8228082937E+00 4.1275732070E+00
1.3342657151E+01 7.1771917063E+00 4.1275732070E+00
1.1202308371E+01 1.0640348780E+01 2.8047649133E+00
1.1202308371E+01 6.3596512202E+00 2.8047649133E+00
9.8795000777E+00 8.5000000000E+00 1.9872244272E+00
3.6573428488E+00 9.8228082937E+00 4.1275732070E+00
3.6573428488E+00 7.1771917063E+00 4.1275732070E+00
5.7976916286E+00 1.0640348780E+01 2.8047649133E+00
5.7976916286E+00 6.3596512202E+00 2.8047649133E+00
7.1204999223E+00 8.5000000000E+00 1.9872244272E+00
xred 7.5720157606E-01 7.8486218537E-01 5.7781225257E-01
8.8310444546E-01 5.8114706339E-01 5.0000000000E-01
7.5720157606E-01 7.8486218537E-01 4.2218774743E-01
8.3501382863E-01 6.5895931597E-01 6.2590286940E-01
8.3501382863E-01 6.5895931597E-01 3.7409713060E-01
6.2590286940E-01 8.3501382863E-01 6.5895931597E-01
3.7409713060E-01 8.3501382863E-01 6.5895931597E-01
5.0000000000E-01 8.8310444546E-01 5.8114706339E-01
5.7781225257E-01 7.5720157606E-01 7.8486218537E-01
4.2218774743E-01 7.5720157606E-01 7.8486218537E-01
2.4279842394E-01 7.8486218537E-01 5.7781225257E-01
1.1689555454E-01 5.8114706339E-01 5.0000000000E-01
2.4279842394E-01 7.8486218537E-01 4.2218774743E-01
1.6498617137E-01 6.5895931597E-01 6.2590286940E-01
1.6498617137E-01 6.5895931597E-01 3.7409713060E-01
1.1689555454E-01 4.1885293661E-01 5.0000000000E-01
2.4279842394E-01 2.1513781463E-01 5.7781225257E-01
2.4279842394E-01 2.1513781463E-01 4.2218774743E-01
1.6498617137E-01 3.4104068403E-01 6.2590286940E-01
1.6498617137E-01 3.4104068403E-01 3.7409713060E-01
3.7409713060E-01 1.6498617137E-01 6.5895931597E-01
6.2590286940E-01 1.6498617137E-01 6.5895931597E-01
5.0000000000E-01 1.1689555454E-01 5.8114706339E-01
5.7781225257E-01 2.4279842394E-01 7.8486218537E-01
4.2218774743E-01 2.4279842394E-01 7.8486218537E-01
8.8310444546E-01 4.1885293661E-01 5.0000000000E-01
7.5720157606E-01 2.1513781463E-01 5.7781225257E-01
7.5720157606E-01 2.1513781463E-01 4.2218774743E-01
8.3501382863E-01 3.4104068403E-01 6.2590286940E-01
8.3501382863E-01 3.4104068403E-01 3.7409713060E-01
6.2590286940E-01 8.3501382863E-01 3.4104068403E-01
5.0000000000E-01 8.8310444546E-01 4.1885293661E-01
3.7409713060E-01 8.3501382863E-01 3.4104068403E-01
5.7781225257E-01 7.5720157606E-01 2.1513781463E-01
4.2218774743E-01 7.5720157606E-01 2.1513781463E-01
3.7409713060E-01 1.6498617137E-01 3.4104068403E-01
5.0000000000E-01 1.1689555454E-01 4.1885293661E-01
6.2590286940E-01 1.6498617137E-01 3.4104068403E-01
5.7781225257E-01 2.4279842394E-01 2.1513781463E-01
4.2218774743E-01 2.4279842394E-01 2.1513781463E-01
7.8486218537E-01 5.7781225257E-01 7.5720157606E-01
6.5895931597E-01 6.2590286940E-01 8.3501382863E-01
6.5895931597E-01 3.7409713060E-01 8.3501382863E-01
7.8486218537E-01 4.2218774743E-01 7.5720157606E-01
5.8114706339E-01 5.0000000000E-01 8.8310444546E-01
3.4104068403E-01 6.2590286940E-01 8.3501382863E-01
2.1513781463E-01 5.7781225257E-01 7.5720157606E-01
2.1513781463E-01 4.2218774743E-01 7.5720157606E-01
3.4104068403E-01 3.7409713060E-01 8.3501382863E-01
4.1885293661E-01 5.0000000000E-01 8.8310444546E-01
7.8486218537E-01 5.7781225257E-01 2.4279842394E-01
7.8486218537E-01 4.2218774743E-01 2.4279842394E-01
6.5895931597E-01 6.2590286940E-01 1.6498617137E-01
6.5895931597E-01 3.7409713060E-01 1.6498617137E-01
5.8114706339E-01 5.0000000000E-01 1.1689555454E-01
2.1513781463E-01 5.7781225257E-01 2.4279842394E-01
2.1513781463E-01 4.2218774743E-01 2.4279842394E-01
3.4104068403E-01 6.2590286940E-01 1.6498617137E-01
3.4104068403E-01 3.7409713060E-01 1.6498617137E-01
4.1885293661E-01 5.0000000000E-01 1.1689555454E-01
znucl 6.00000

================================================================================
-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

iofn2 : deduce lmnmax = 1, lnmax = 1,
lmnmaxso= 1, lnmaxso= 1.
initmpi4 mpi_enreg%paral_level 2
initmpi5 mpi_enreg%paral_level 2
initmpi_gs : exit
Unit cell volume ucvol= 4.9130000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 10.000 => boxcut(ratio)= 2.06612
-P-0000 leave_test : synchronization done...
kpgio: loop on k-points done in parallel
- pspatm: opening atomic psp file ../Pseudopotentials/6c.pspnc
Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 10.372 24.987 1 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 15.431 21.987 0 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
0.83985002509544 0.99012430797080 0.51184907750884
rchrg,fchrg,qchrg
pspatm: epsatm= 0.92590353
--- l ekb(1:nproj) -->
0 4.921466
pspatm: atomic psp has been read and splines computed

1.33330108E+04 ecore*ucvol(ha*bohr**3)
newkpt : in paral mode, only node 0 describes in the main output file the
copying of wfs.
-P-0000 wfconv: 128 bands initialized randomly with npw= 3721, for ikpt=

1
-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 7441.000 7441.000
symatm: atom number 1 is reached starting at atom
1 18 13 27 17 3 28 11 9 40 35 24 25 34 39 10 41 57 56 44 48 51 52 47
symatm: atom number 2 is reached starting at atom
2 16 12 26 16 2 26 12 8 37 32 23 23 32 37 8 45 60 60 45 50 55 55 50
symatm: atom number 3 is reached starting at atom
3 17 11 28 18 1 27 13 10 39 34 25 24 35 40 9 44 56 57 41 47 52 51 48
symatm: atom number 4 is reached starting at atom
4 20 15 29 19 5 30 14 6 36 33 22 21 31 38 7 42 59 58 43 49 53 54 46
symatm: atom number 5 is reached starting at atom
5 19 14 30 20 4 29 15 7 38 31 21 22 33 36 6 43 58 59 42 46 54 53 49
symatm: atom number 6 is reached starting at atom
6 36 33 22 21 31 38 7 42 59 58 43 49 53 54 46 4 20 15 29 19 5 30 14
symatm: atom number 7 is reached starting at atom
7 38 31 21 22 33 36 6 43 58 59 42 46 54 53 49 5 19 14 30 20 4 29 15
symatm: atom number 8 is reached starting at atom
8 37 32 23 23 32 37 8 45 60 60 45 50 55 55 50 2 16 12 26 16 2 26 12
symatm: atom number 9 is reached starting at atom
9 40 35 24 25 34 39 10 41 57 56 44 48 51 52 47 1 18 13 27 17 3 28 11
symatm: atom number 10 is reached starting at atom
10 39 34 25 24 35 40 9 44 56 57 41 47 52 51 48 3 17 11 28 18 1 27 13
symatm: atom number 11 is reached starting at atom
11 28 3 17 27 13 18 1 24 35 40 9 10 39 34 25 51 48 47 52 57 41 44 56
symatm: atom number 12 is reached starting at atom
12 26 2 16 26 12 16 2 23 32 37 8 8 37 32 23 55 50 50 55 60 45 45 60
symatm: atom number 13 is reached starting at atom
13 27 1 18 28 11 17 3 25 34 39 10 9 40 35 24 52 47 48 51 56 44 41 57
symatm: atom number 14 is reached starting at atom
14 30 5 19 29 15 20 4 22 33 36 6 7 38 31 21 53 49 46 54 59 42 43 58
symatm: atom number 15 is reached starting at atom
15 29 4 20 30 14 19 5 21 31 38 7 6 36 33 22 54 46 49 53 58 43 42 59
symatm: atom number 16 is reached starting at atom
16 2 26 12 2 16 12 26 37 8 23 32 32 23 8 37 60 45 45 60 55 50 50 55
symatm: atom number 17 is reached starting at atom
17 3 28 11 1 18 13 27 39 10 25 34 35 24 9 40 56 44 41 57 52 47 48 51
symatm: atom number 18 is reached starting at atom
18 1 27 13 3 17 11 28 40 9 24 35 34 25 10 39 57 41 44 56 51 48 47 52
symatm: atom number 19 is reached starting at atom
19 5 30 14 4 20 15 29 38 7 21 31 33 22 6 36 58 43 42 59 54 46 49 53
symatm: atom number 20 is reached starting at atom
20 4 29 15 5 19 14 30 36 6 22 33 31 21 7 38 59 42 43 58 53 49 46 54
symatm: atom number 21 is reached starting at atom
21 31 38 7 6 36 33 22 54 46 49 53 58 43 42 59 15 29 4 20 30 14 19 5
symatm: atom number 22 is reached starting at atom
22 33 36 6 7 38 31 21 53 49 46 54 59 42 43 58 14 30 5 19 29 15 20 4
symatm: atom number 23 is reached starting at atom
23 32 37 8 8 37 32 23 55 50 50 55 60 45 45 60 12 26 2 16 26 12 16 2
symatm: atom number 24 is reached starting at atom
24 35 40 9 10 39 34 25 51 48 47 52 57 41 44 56 11 28 3 17 27 13 18 1
symatm: atom number 25 is reached starting at atom
25 34 39 10 9 40 35 24 52 47 48 51 56 44 41 57 13 27 1 18 28 11 17 3
symatm: atom number 26 is reached starting at atom
26 12 16 2 12 26 2 16 32 23 8 37 37 8 23 32 50 55 55 50 45 60 60 45
symatm: atom number 27 is reached starting at atom
27 13 18 1 11 28 3 17 34 25 10 39 40 9 24 35 47 52 51 48 44 56 57 41
symatm: atom number 28 is reached starting at atom
28 11 17 3 13 27 1 18 35 24 9 40 39 10 25 34 48 51 52 47 41 57 56 44
symatm: atom number 29 is reached starting at atom
29 15 20 4 14 30 5 19 31 21 7 38 36 6 22 33 46 54 53 49 43 58 59 42
symatm: atom number 30 is reached starting at atom
30 14 19 5 15 29 4 20 33 22 6 36 38 7 21 31 49 53 54 46 42 59 58 43
symatm: atom number 31 is reached starting at atom
31 21 7 38 36 6 22 33 46 54 53 49 43 58 59 42 29 15 20 4 14 30 5 19
symatm: atom number 32 is reached starting at atom
32 23 8 37 37 8 23 32 50 55 55 50 45 60 60 45 26 12 16 2 12 26 2 16
symatm: atom number 33 is reached starting at atom
33 22 6 36 38 7 21 31 49 53 54 46 42 59 58 43 30 14 19 5 15 29 4 20
symatm: atom number 34 is reached starting at atom
34 25 10 39 40 9 24 35 47 52 51 48 44 56 57 41 27 13 18 1 11 28 3 17
symatm: atom number 35 is reached starting at atom
35 24 9 40 39 10 25 34 48 51 52 47 41 57 56 44 28 11 17 3 13 27 1 18
symatm: atom number 36 is reached starting at atom
36 6 22 33 31 21 7 38 59 42 43 58 53 49 46 54 20 4 29 15 5 19 14 30
symatm: atom number 37 is reached starting at atom
37 8 23 32 32 23 8 37 60 45 45 60 55 50 50 55 16 2 26 12 2 16 12 26
symatm: atom number 38 is reached starting at atom
38 7 21 31 33 22 6 36 58 43 42 59 54 46 49 53 19 5 30 14 4 20 15 29
symatm: atom number 39 is reached starting at atom
39 10 25 34 35 24 9 40 56 44 41 57 52 47 48 51 17 3 28 11 1 18 13 27
symatm: atom number 40 is reached starting at atom
40 9 24 35 34 25 10 39 57 41 44 56 51 48 47 52 18 1 27 13 3 17 11 28
symatm: atom number 41 is reached starting at atom
41 57 56 44 48 51 52 47 1 18 13 27 17 3 28 11 9 40 35 24 25 34 39 10
symatm: atom number 42 is reached starting at atom
42 59 58 43 49 53 54 46 4 20 15 29 19 5 30 14 6 36 33 22 21 31 38 7
symatm: atom number 43 is reached starting at atom
43 58 59 42 46 54 53 49 5 19 14 30 20 4 29 15 7 38 31 21 22 33 36 6
symatm: atom number 44 is reached starting at atom
44 56 57 41 47 52 51 48 3 17 11 28 18 1 27 13 10 39 34 25 24 35 40 9
symatm: atom number 45 is reached starting at atom
45 60 60 45 50 55 55 50 2 16 12 26 16 2 26 12 8 37 32 23 23 32 37 8
symatm: atom number 46 is reached starting at atom
46 54 53 49 43 58 59 42 29 15 20 4 14 30 5 19 31 21 7 38 36 6 22 33
symatm: atom number 47 is reached starting at atom
47 52 51 48 44 56 57 41 27 13 18 1 11 28 3 17 34 25 10 39 40 9 24 35
symatm: atom number 48 is reached starting at atom
48 51 52 47 41 57 56 44 28 11 17 3 13 27 1 18 35 24 9 40 39 10 25 34
symatm: atom number 49 is reached starting at atom
49 53 54 46 42 59 58 43 30 14 19 5 15 29 4 20 33 22 6 36 38 7 21 31
symatm: atom number 50 is reached starting at atom
50 55 55 50 45 60 60 45 26 12 16 2 12 26 2 16 32 23 8 37 37 8 23 32
symatm: atom number 51 is reached starting at atom
51 48 47 52 57 41 44 56 11 28 3 17 27 13 18 1 24 35 40 9 10 39 34 25
symatm: atom number 52 is reached starting at atom
52 47 48 51 56 44 41 57 13 27 1 18 28 11 17 3 25 34 39 10 9 40 35 24
symatm: atom number 53 is reached starting at atom
53 49 46 54 59 42 43 58 14 30 5 19 29 15 20 4 22 33 36 6 7 38 31 21
symatm: atom number 54 is reached starting at atom
54 46 49 53 58 43 42 59 15 29 4 20 30 14 19 5 21 31 38 7 6 36 33 22
symatm: atom number 55 is reached starting at atom
55 50 50 55 60 45 45 60 12 26 2 16 26 12 16 2 23 32 37 8 8 37 32 23
symatm: atom number 56 is reached starting at atom
56 44 41 57 52 47 48 51 17 3 28 11 1 18 13 27 39 10 25 34 35 24 9 40
symatm: atom number 57 is reached starting at atom
57 41 44 56 51 48 47 52 18 1 27 13 3 17 11 28 40 9 24 35 34 25 10 39
symatm: atom number 58 is reached starting at atom
58 43 42 59 54 46 49 53 19 5 30 14 4 20 15 29 38 7 21 31 33 22 6 36
symatm: atom number 59 is reached starting at atom
59 42 43 58 53 49 46 54 20 4 29 15 5 19 14 30 36 6 22 33 31 21 7 38
symatm: atom number 60 is reached starting at atom
60 45 45 60 55 50 50 55 16 2 26 12 2 16 12 26 37 8 23 32 32 23 8 37
initro : for itypat= 1, take decay length= 0.7000,
initro : indeed, coreel= 2.0000, nval= 4 and densty= 0.0000E+00.

================================================================================
Inverse hessian has been initialized.

BROYDEN STEP NUMBER 0
------------------------------------------------------
Cartesian coordinates (bohr)
1.28724267930250E+01 1.33426571512130E+01 9.82280829369740E+00
1.50127755728280E+01 9.87950007771300E+00 8.50000000000000E+00
1.28724267930250E+01 1.33426571512130E+01 7.17719170630260E+00
1.41952350867230E+01 1.12023083714100E+01 1.06403487798030E+01
1.41952350867230E+01 1.12023083714100E+01 6.35965122019740E+00
1.06403487798030E+01 1.41952350867230E+01 1.12023083714100E+01
6.35965122019740E+00 1.41952350867230E+01 1.12023083714100E+01
8.50000000000000E+00 1.50127755728280E+01 9.87950007771300E+00
9.82280829369740E+00 1.28724267930250E+01 1.33426571512130E+01
7.17719170630260E+00 1.28724267930250E+01 1.33426571512130E+01
4.12757320697470E+00 1.33426571512130E+01 9.82280829369740E+00
1.98722442717200E+00 9.87950007771300E+00 8.50000000000000E+00
4.12757320697470E+00 1.33426571512130E+01 7.17719170630260E+00
2.80476491327730E+00 1.12023083714100E+01 1.06403487798030E+01
2.80476491327730E+00 1.12023083714100E+01 6.35965122019740E+00
1.98722442717200E+00 7.12049992228700E+00 8.50000000000000E+00
4.12757320697470E+00 3.65734284878700E+00 9.82280829369740E+00
4.12757320697470E+00 3.65734284878700E+00 7.17719170630260E+00
2.80476491327730E+00 5.79769162858960E+00 1.06403487798030E+01
2.80476491327730E+00 5.79769162858960E+00 6.35965122019740E+00
6.35965122019740E+00 2.80476491327730E+00 1.12023083714100E+01
1.06403487798030E+01 2.80476491327730E+00 1.12023083714100E+01
8.50000000000000E+00 1.98722442717200E+00 9.87950007771300E+00
9.82280829369740E+00 4.12757320697470E+00 1.33426571512130E+01
7.17719170630260E+00 4.12757320697470E+00 1.33426571512130E+01
1.50127755728280E+01 7.12049992228700E+00 8.50000000000000E+00
1.28724267930250E+01 3.65734284878700E+00 9.82280829369740E+00
1.28724267930250E+01 3.65734284878700E+00 7.17719170630260E+00
1.41952350867230E+01 5.79769162858960E+00 1.06403487798030E+01
1.41952350867230E+01 5.79769162858960E+00 6.35965122019740E+00
1.06403487798030E+01 1.41952350867230E+01 5.79769162858960E+00
8.50000000000000E+00 1.50127755728280E+01 7.12049992228700E+00
6.35965122019740E+00 1.41952350867230E+01 5.79769162858960E+00
9.82280829369740E+00 1.28724267930250E+01 3.65734284878700E+00
7.17719170630260E+00 1.28724267930250E+01 3.65734284878700E+00
6.35965122019740E+00 2.80476491327730E+00 5.79769162858960E+00
8.50000000000000E+00 1.98722442717200E+00 7.12049992228700E+00
1.06403487798030E+01 2.80476491327730E+00 5.79769162858960E+00
9.82280829369740E+00 4.12757320697470E+00 3.65734284878700E+00
7.17719170630260E+00 4.12757320697470E+00 3.65734284878700E+00
1.33426571512130E+01 9.82280829369740E+00 1.28724267930250E+01
1.12023083714100E+01 1.06403487798030E+01 1.41952350867230E+01
1.12023083714100E+01 6.35965122019740E+00 1.41952350867230E+01
1.33426571512130E+01 7.17719170630260E+00 1.28724267930250E+01
9.87950007771300E+00 8.50000000000000E+00 1.50127755728280E+01
5.79769162858960E+00 1.06403487798030E+01 1.41952350867230E+01
3.65734284878700E+00 9.82280829369740E+00 1.28724267930250E+01
3.65734284878700E+00 7.17719170630260E+00 1.28724267930250E+01
5.79769162858960E+00 6.35965122019740E+00 1.41952350867230E+01
7.12049992228700E+00 8.50000000000000E+00 1.50127755728280E+01
1.33426571512130E+01 9.82280829369740E+00 4.12757320697470E+00
1.33426571512130E+01 7.17719170630260E+00 4.12757320697470E+00
1.12023083714100E+01 1.06403487798030E+01 2.80476491327730E+00
1.12023083714100E+01 6.35965122019740E+00 2.80476491327730E+00
9.87950007771300E+00 8.50000000000000E+00 1.98722442717200E+00
3.65734284878700E+00 9.82280829369740E+00 4.12757320697470E+00
3.65734284878700E+00 7.17719170630260E+00 4.12757320697470E+00
5.79769162858960E+00 1.06403487798030E+01 2.80476491327730E+00
5.79769162858960E+00 6.35965122019740E+00 2.80476491327730E+00
7.12049992228700E+00 8.50000000000000E+00 1.98722442717200E+00
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


iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor

ewald : nr and ng are 3 and 15

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 10.000 => boxcut(ratio)= 2.06612

ITER STEP NUMBER 1
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel

,Min el dens= 1.4934E-04 el/bohr^3 at reduced coord. 0.0400 0.2200 0.0000
,Max el dens= 3.4732E-01 el/bohr^3 at reduced coord. 0.6200 0.5600 0.8600
ETOT 1 -352.65651356958 -3.527E+02 3.040E-02 2.288E+02 7.817E-02
7.817E-02
scprqt: <Vxc>= -3.1436598E-01 hartree
scfcge:
scfcge:istep-iline_cge-ilinmin lambda etot resid
scfcge: actual 1-0-0 0.0000E+00 -3.526565135696E+02 5.7200E+01

ITER STEP NUMBER 2
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel

,Min el dens= 2.2614E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3930E-01 el/bohr^3 at reduced coord. 0.6200 0.5600 0.8600
ETOT 2 -353.32091310270 -6.644E-01 3.191E-03 5.882E+01 1.655E-02
8.663E-02
scprqt: <Vxc>= -3.1354844E-01 hartree
findmin : lambda_predict 8.3889E-01 etotal_predict -3.5332535661E+02
scfcge: actual 2-0-1 1.0000E+00 -3.533209131027E+02 1.4706E+01
scfcge: predict 8.3889E-01 not close enough => continue minim.

ITER STEP NUMBER 3
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 3
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel

,Min el dens= 2.3071E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.4091E-01 el/bohr^3 at reduced coord. 0.6200 0.5600 0.8600
ETOT 3 -353.32359098978 -2.678E-03 2.796E-04 5.389E+01 2.775E-03
8.499E-02
scprqt: <Vxc>= -3.1303548E-01 hartree
findmin : lambda_predict 8.8350E-01 etotal_predict -3.5332397159E+02
scfcge: actual 3-0-2 8.3889E-01 -3.533235909898E+02 1.3472E+01
scfcge: predict 8.8350E-01 suff. close => next line, ilinear= 0
scfcge:
scfcge: start 3-1-0 0.0000E+00 -3.533235909898E+02 1.3472E+01

ITER STEP NUMBER 4
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 4
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel

,Min el dens= 2.1700E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3462E-01 el/bohr^3 at reduced coord. 0.6200 0.5600 0.8600
ETOT 4 -353.34294991162 -1.936E-02 9.745E-05 2.549E+01 6.798E-03
9.178E-02
scprqt: <Vxc>= -3.1457447E-01 hartree
nlinear, ilinear 0 0
compute new search direction
scfcge: actual 4-1-off 1.0000E+00 -3.533429499116E+02 6.3721E+00, end=2

ITER STEP NUMBER 5
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 5
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel

,Min el dens= 2.1671E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3443E-01 el/bohr^3 at reduced coord. 0.6200 0.5600 0.8600
ETOT 5 -353.35350047981 -1.055E-02 1.025E-04 1.044E+01 2.191E-03
9.205E-02
scprqt: <Vxc>= -3.1470272E-01 hartree
findmin : lambda_predict 7.5920E-01 etotal_predict -3.5335350135E+02
scfcge: actual 5-1-1 7.6331E-01 -3.533535004798E+02 2.6104E+00
scfcge: predict 7.5920E-01 suff. close => next line, ilinear= 1
scfcge:
scfcge: start 5-2-0 0.0000E+00 -3.533535004798E+02 2.6104E+00

ITER STEP NUMBER 6
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 6
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel

,Min el dens= 2.2069E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3405E-01 el/bohr^3 at reduced coord. 0.6200 0.5600 0.8600
ETOT 6 -353.35605354200 -2.553E-03 4.850E-05 1.845E+00 1.154E-03
9.209E-02
scprqt: <Vxc>= -3.1451120E-01 hartree
nlinear, ilinear 1 1
compute new search direction
energy CG update : after 2D interpolation,
computation in the next plane

scfcge: actual 6-2-off 8.7367E-01 -3.533560535420E+02 4.6131E-01, end=4
scfcge:

ITER STEP NUMBER 7
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 7
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel

,Min el dens= 2.1922E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3329E-01 el/bohr^3 at reduced coord. 0.6200 0.5600 0.8600
ETOT 7 -353.35667961733 -6.261E-04 6.243E-05 2.280E-01 9.285E-04
9.295E-02
scprqt: <Vxc>= -3.1469305E-01 hartree
nlinear, ilinear 1 0
compute new search direction
scfcge: actual 7-3-off 8.7367E-01 -3.533566796173E+02 5.7003E-02, end=2

ITER STEP NUMBER 8
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 8
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel

,Min el dens= 2.1959E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3313E-01 el/bohr^3 at reduced coord. 0.6200 0.5600 0.8600
ETOT 8 -353.35671875349 -3.914E-05 4.319E-05 1.008E-01 2.674E-04
9.308E-02
scprqt: <Vxc>= -3.1468976E-01 hartree
findmin : lambda_predict 1.1792E+00 etotal_predict -3.5335671892E+02
scfcge: actual 8-3-1 1.1513E+00 -3.533567187535E+02 2.5188E-02
scfcge: predict 1.1792E+00 suff. close => next line, ilinear= 0
scfcge:
scfcge: start 8-4-0 0.0000E+00 -3.533567187535E+02 2.5188E-02

ITER STEP NUMBER 9
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 9
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel

,Min el dens= 2.2024E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3301E-01 el/bohr^3 at reduced coord. 0.6200 0.5600 0.8600
ETOT 9 -353.35675040000 -3.165E-05 5.112E-05 3.778E-02 2.837E-04
9.337E-02
scprqt: <Vxc>= -3.1468431E-01 hartree
nlinear, ilinear 1 0
compute new search direction
scfcge: actual 9-4-off 9.3607E-01 -3.533567504000E+02 9.4450E-03, end=2

ITER STEP NUMBER 10
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 10
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel

,Min el dens= 2.2023E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3298E-01 el/bohr^3 at reduced coord. 0.6200 0.5600 0.8600
ETOT 10 -353.35675922153 -8.822E-06 4.962E-05 1.818E-02 9.948E-05
9.337E-02
scprqt: <Vxc>= -3.1468634E-01 hartree
findmin : lambda_predict 7.6450E-01 etotal_predict -3.5335675924E+02
scfcge: actual 10-4-1 7.7856E-01 -3.533567592215E+02 4.5451E-03
scfcge: predict 7.6450E-01 suff. close => next line, ilinear= 1
scfcge:
scfcge: start 10-5-0 0.0000E+00 -3.533567592215E+02 4.5451E-03

ITER STEP NUMBER 11
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 11
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel

,Min el dens= 2.2051E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3299E-01 el/bohr^3 at reduced coord. 0.6200 0.5600 0.8600
ETOT 11 -353.35676361253 -4.391E-06 5.954E-05 9.049E-03 1.206E-04
9.343E-02
scprqt: <Vxc>= -3.1467705E-01 hartree
nlinear, ilinear 1 1
compute new search direction
energy CG update : after 2D interpolation,
computation in the next plane

scfcge: actual 11-5-off 9.0221E-01 -3.533567636125E+02 2.2623E-03, end=4
scfcge:

ITER STEP NUMBER 12
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 12
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel

,Min el dens= 2.2043E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3297E-01 el/bohr^3 at reduced coord. 0.6200 0.5600 0.8600
ETOT 12 -353.35676615189 -2.539E-06 5.406E-05 5.210E-04 5.065E-05
9.348E-02
scprqt: <Vxc>= -3.1468401E-01 hartree
nlinear, ilinear 1 0
scfcge: actual 12-6-off 9.0221E-01 -3.533567661519E+02 1.3026E-04, end=1

ITER STEP NUMBER 13
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 13
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel

,Min el dens= 2.2044E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3297E-01 el/bohr^3 at reduced coord. 0.6200 0.5600 0.8600
ETOT 13 -353.35676622510 -7.321E-08 6.240E-05 1.890E-04 6.867E-06
9.348E-02
scprqt: <Vxc>= -3.1468439E-01 hartree
nlinear, ilinear 1 0
scfcge: actual 13-6-off 9.0221E-01 -3.533567662251E+02 4.7240E-05, end=1

ITER STEP NUMBER 14
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 14
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel

,Min el dens= 2.2044E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3297E-01 el/bohr^3 at reduced coord. 0.6200 0.5600 0.8600
ETOT 14 -353.35676624120 -1.610E-08 5.350E-05 5.155E-05 4.350E-06
9.349E-02
scprqt: <Vxc>= -3.1468558E-01 hartree
nlinear, ilinear 1 0
scfcge: actual 14-6-off 9.0221E-01 -3.533567662412E+02 1.2888E-05, end=1

ITER STEP NUMBER 15
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 15
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel

,Min el dens= 2.2044E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3297E-01 el/bohr^3 at reduced coord. 0.6200 0.5600 0.8600
ETOT 15 -353.35676624542 -4.218E-09 5.980E-05 1.829E-05 1.365E-06
9.349E-02
scprqt: <Vxc>= -3.1468570E-01 hartree
nlinear, ilinear 1 0
scfcge: actual 15-6-off 9.0221E-01 -3.533567662454E+02 4.5729E-06, end=1

ITER STEP NUMBER 16
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 16
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel

,Min el dens= 2.2044E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3297E-01 el/bohr^3 at reduced coord. 0.6200 0.5600 0.8600
ETOT 16 -353.35676624655 -1.132E-09 4.855E-05 5.455E-06 1.357E-06
9.349E-02
scprqt: <Vxc>= -3.1468605E-01 hartree

At SCF step 16, etot is converged :
for the second time, diff in etot= 1.132E-09 < toldfe= 1.000E-08
-P-0000 leave_test : synchronization done...
strnps: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...
strnps: loop on k-points and spins done in parallel

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.77552104E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.77552104E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.77552104E-03 sigma(2 1)= 0.00000000E+00

-P-0000 leave_test : synchronization done...
Cartesian coordinates (bohr)
1.28724267930250E+01 1.33426571512130E+01 9.82280829369740E+00
1.50127755728280E+01 9.87950007771300E+00 8.50000000000000E+00
1.28724267930250E+01 1.33426571512130E+01 7.17719170630260E+00
1.41952350867230E+01 1.12023083714100E+01 1.06403487798030E+01
1.41952350867230E+01 1.12023083714100E+01 6.35965122019740E+00
1.06403487798030E+01 1.41952350867230E+01 1.12023083714100E+01
6.35965122019740E+00 1.41952350867230E+01 1.12023083714100E+01
8.50000000000000E+00 1.50127755728280E+01 9.87950007771300E+00
9.82280829369740E+00 1.28724267930250E+01 1.33426571512130E+01
7.17719170630260E+00 1.28724267930250E+01 1.33426571512130E+01
4.12757320697470E+00 1.33426571512130E+01 9.82280829369740E+00
1.98722442717200E+00 9.87950007771300E+00 8.50000000000000E+00
4.12757320697470E+00 1.33426571512130E+01 7.17719170630260E+00
2.80476491327730E+00 1.12023083714100E+01 1.06403487798030E+01
2.80476491327730E+00 1.12023083714100E+01 6.35965122019740E+00
1.98722442717200E+00 7.12049992228700E+00 8.50000000000000E+00
4.12757320697470E+00 3.65734284878700E+00 9.82280829369740E+00
4.12757320697470E+00 3.65734284878700E+00 7.17719170630260E+00
2.80476491327730E+00 5.79769162858960E+00 1.06403487798030E+01
2.80476491327730E+00 5.79769162858960E+00 6.35965122019740E+00
6.35965122019740E+00 2.80476491327730E+00 1.12023083714100E+01
1.06403487798030E+01 2.80476491327730E+00 1.12023083714100E+01
8.50000000000000E+00 1.98722442717200E+00 9.87950007771300E+00
9.82280829369740E+00 4.12757320697470E+00 1.33426571512130E+01
7.17719170630260E+00 4.12757320697470E+00 1.33426571512130E+01
1.50127755728280E+01 7.12049992228700E+00 8.50000000000000E+00
1.28724267930250E+01 3.65734284878700E+00 9.82280829369740E+00
1.28724267930250E+01 3.65734284878700E+00 7.17719170630260E+00
1.41952350867230E+01 5.79769162858960E+00 1.06403487798030E+01
1.41952350867230E+01 5.79769162858960E+00 6.35965122019740E+00
1.06403487798030E+01 1.41952350867230E+01 5.79769162858960E+00
8.50000000000000E+00 1.50127755728280E+01 7.12049992228700E+00
6.35965122019740E+00 1.41952350867230E+01 5.79769162858960E+00
9.82280829369740E+00 1.28724267930250E+01 3.65734284878700E+00
7.17719170630260E+00 1.28724267930250E+01 3.65734284878700E+00
6.35965122019740E+00 2.80476491327730E+00 5.79769162858960E+00
8.50000000000000E+00 1.98722442717200E+00 7.12049992228700E+00
1.06403487798030E+01 2.80476491327730E+00 5.79769162858960E+00
9.82280829369740E+00 4.12757320697470E+00 3.65734284878700E+00
7.17719170630260E+00 4.12757320697470E+00 3.65734284878700E+00
1.33426571512130E+01 9.82280829369740E+00 1.28724267930250E+01
1.12023083714100E+01 1.06403487798030E+01 1.41952350867230E+01
1.12023083714100E+01 6.35965122019740E+00 1.41952350867230E+01
1.33426571512130E+01 7.17719170630260E+00 1.28724267930250E+01
9.87950007771300E+00 8.50000000000000E+00 1.50127755728280E+01
5.79769162858960E+00 1.06403487798030E+01 1.41952350867230E+01
3.65734284878700E+00 9.82280829369740E+00 1.28724267930250E+01
3.65734284878700E+00 7.17719170630260E+00 1.28724267930250E+01
5.79769162858960E+00 6.35965122019740E+00 1.41952350867230E+01
7.12049992228700E+00 8.50000000000000E+00 1.50127755728280E+01
1.33426571512130E+01 9.82280829369740E+00 4.12757320697470E+00
1.33426571512130E+01 7.17719170630260E+00 4.12757320697470E+00
1.12023083714100E+01 1.06403487798030E+01 2.80476491327730E+00
1.12023083714100E+01 6.35965122019740E+00 2.80476491327730E+00
9.87950007771300E+00 8.50000000000000E+00 1.98722442717200E+00
3.65734284878700E+00 9.82280829369740E+00 4.12757320697470E+00
3.65734284878700E+00 7.17719170630260E+00 4.12757320697470E+00
5.79769162858960E+00 1.06403487798030E+01 2.80476491327730E+00
5.79769162858960E+00 6.35965122019740E+00 2.80476491327730E+00
7.12049992228700E+00 8.50000000000000E+00 1.98722442717200E+00
Cartesian forces (hart/bohr); max,rms= 9.34859E-02 5.38905E-02 (free atoms)
-3.29363423574256E-02 6.30455421780063E-02 7.20821097724874E-02
6.69147063335705E-02 -1.69208053275118E-02 -1.38777878078145E-18
-3.29363423574256E-02 6.30455421780063E-02 -7.20821097724875E-02
1.38254483008229E-02 -1.46053940455334E-02 9.34858777605714E-02
1.38254483008229E-02 -1.46053940455334E-02 -9.34858777605714E-02
9.34858777605714E-02 1.38254483008229E-02 -1.46053940455334E-02
-9.34858777605714E-02 1.38254483008229E-02 -1.46053940455334E-02
2.31296463463574E-19 6.69147063335705E-02 -1.69208053275118E-02
7.20821097724874E-02 -3.29363423574256E-02 6.30455421780063E-02
-7.20821097724874E-02 -3.29363423574255E-02 6.30455421780063E-02
3.29363423574256E-02 6.30455421780063E-02 7.20821097724874E-02
-6.69147063335705E-02 -1.69208053275118E-02 -1.38777878078145E-18
3.29363423574256E-02 6.30455421780063E-02 -7.20821097724875E-02
-1.38254483008229E-02 -1.46053940455334E-02 9.34858777605715E-02
-1.38254483008229E-02 -1.46053940455334E-02 -9.34858777605714E-02
-6.69147063335705E-02 1.69208053275118E-02 -1.38777878078145E-18
3.29363423574256E-02 -6.30455421780063E-02 7.20821097724874E-02
3.29363423574256E-02 -6.30455421780063E-02 -7.20821097724874E-02
-1.38254483008229E-02 1.46053940455334E-02 9.34858777605714E-02
-1.38254483008229E-02 1.46053940455334E-02 -9.34858777605714E-02
-9.34858777605714E-02 -1.38254483008229E-02 -1.46053940455334E-02
9.34858777605714E-02 -1.38254483008229E-02 -1.46053940455334E-02
2.31296463463574E-19 -6.69147063335705E-02 -1.69208053275118E-02
7.20821097724874E-02 3.29363423574256E-02 6.30455421780063E-02
-7.20821097724874E-02 3.29363423574256E-02 6.30455421780063E-02
6.69147063335705E-02 1.69208053275118E-02 -1.38777878078145E-18
-3.29363423574256E-02 -6.30455421780063E-02 7.20821097724875E-02
-3.29363423574256E-02 -6.30455421780063E-02 -7.20821097724874E-02
1.38254483008229E-02 1.46053940455334E-02 9.34858777605714E-02
1.38254483008229E-02 1.46053940455334E-02 -9.34858777605715E-02
9.34858777605714E-02 1.38254483008229E-02 1.46053940455334E-02
2.31296463463574E-19 6.69147063335705E-02 1.69208053275118E-02
-9.34858777605714E-02 1.38254483008229E-02 1.46053940455334E-02
7.20821097724874E-02 -3.29363423574256E-02 -6.30455421780063E-02
-7.20821097724874E-02 -3.29363423574255E-02 -6.30455421780063E-02
-9.34858777605714E-02 -1.38254483008229E-02 1.46053940455334E-02
2.31296463463574E-19 -6.69147063335705E-02 1.69208053275118E-02
9.34858777605714E-02 -1.38254483008229E-02 1.46053940455334E-02
7.20821097724874E-02 3.29363423574255E-02 -6.30455421780063E-02
-7.20821097724874E-02 3.29363423574255E-02 -6.30455421780063E-02
6.30455421780063E-02 7.20821097724874E-02 -3.29363423574256E-02
-1.46053940455334E-02 9.34858777605714E-02 1.38254483008229E-02
-1.46053940455334E-02 -9.34858777605714E-02 1.38254483008229E-02
6.30455421780063E-02 -7.20821097724874E-02 -3.29363423574256E-02
-1.69208053275118E-02 -9.25185853854297E-19 6.69147063335705E-02
1.46053940455334E-02 9.34858777605714E-02 1.38254483008229E-02
-6.30455421780063E-02 7.20821097724874E-02 -3.29363423574256E-02
-6.30455421780063E-02 -7.20821097724874E-02 -3.29363423574256E-02
1.46053940455334E-02 -9.34858777605714E-02 1.38254483008229E-02
1.69208053275118E-02 -9.25185853854297E-19 6.69147063335705E-02
6.30455421780063E-02 7.20821097724874E-02 3.29363423574256E-02
6.30455421780063E-02 -7.20821097724874E-02 3.29363423574256E-02
-1.46053940455334E-02 9.34858777605714E-02 -1.38254483008229E-02
-1.46053940455334E-02 -9.34858777605714E-02 -1.38254483008229E-02
-1.69208053275118E-02 -9.25185853854297E-19 -6.69147063335705E-02
-6.30455421780063E-02 7.20821097724874E-02 3.29363423574256E-02
-6.30455421780063E-02 -7.20821097724874E-02 3.29363423574256E-02
1.46053940455334E-02 9.34858777605714E-02 -1.38254483008229E-02
1.46053940455334E-02 -9.34858777605714E-02 -1.38254483008229E-02
1.69208053275118E-02 -9.25185853854297E-19 -6.69147063335705E-02

fconv : at Broyd/MD step 0, gradients have not converged yet.
max grad (force/stress) = 9.3486E-02 > tolmxf= 5.0000E-04 ha/bohr (free
atoms)


BROYDEN STEP NUMBER 1
------------------------------------------------------
Cartesian coordinates (bohr)
1.28394904506677E+01 1.34057026933910E+01 9.89489040346984E+00
1.50796902791615E+01 9.86257927238544E+00 8.49999999999995E+00
1.28394904506677E+01 1.34057026933910E+01 7.10510959653006E+00
1.42090605350236E+01 1.11877029773646E+01 1.07338346575633E+01
1.42090605350236E+01 1.11877029773646E+01 6.26616534243658E+00
1.07338346575633E+01 1.42090605350236E+01 1.11877029773646E+01
6.26616534243658E+00 1.42090605350236E+01 1.11877029773646E+01
8.49999999999995E+00 1.50796902791615E+01 9.86257927238544E+00
9.89489040346984E+00 1.28394904506677E+01 1.34057026933910E+01
7.10510959653006E+00 1.28394904506677E+01 1.34057026933910E+01
4.16050954933223E+00 1.34057026933910E+01 9.89489040346984E+00
1.92030972083838E+00 9.86257927238544E+00 8.49999999999995E+00
4.16050954933223E+00 1.34057026933910E+01 7.10510959653006E+00
2.79093946497628E+00 1.11877029773646E+01 1.07338346575633E+01
2.79093946497628E+00 1.11877029773646E+01 6.26616534243658E+00
1.92030972083838E+00 7.13742072761446E+00 8.49999999999995E+00
4.16050954933223E+00 3.59429730660894E+00 9.89489040346984E+00
4.16050954933223E+00 3.59429730660894E+00 7.10510959653006E+00
2.79093946497628E+00 5.81229702263528E+00 1.07338346575633E+01
2.79093946497628E+00 5.81229702263528E+00 6.26616534243658E+00
6.26616534243658E+00 2.79093946497628E+00 1.11877029773646E+01
1.07338346575633E+01 2.79093946497628E+00 1.11877029773646E+01
8.49999999999995E+00 1.92030972083838E+00 9.86257927238544E+00
9.89489040346984E+00 4.16050954933223E+00 1.34057026933910E+01
7.10510959653006E+00 4.16050954933223E+00 1.34057026933910E+01
1.50796902791615E+01 7.13742072761446E+00 8.49999999999995E+00
1.28394904506677E+01 3.59429730660894E+00 9.89489040346984E+00
1.28394904506677E+01 3.59429730660894E+00 7.10510959653006E+00
1.42090605350236E+01 5.81229702263528E+00 1.07338346575633E+01
1.42090605350236E+01 5.81229702263528E+00 6.26616534243658E+00
1.07338346575633E+01 1.42090605350236E+01 5.81229702263528E+00
8.49999999999995E+00 1.50796902791615E+01 7.13742072761446E+00
6.26616534243658E+00 1.42090605350236E+01 5.81229702263528E+00
9.89489040346984E+00 1.28394904506677E+01 3.59429730660894E+00
7.10510959653006E+00 1.28394904506677E+01 3.59429730660894E+00
6.26616534243658E+00 2.79093946497628E+00 5.81229702263528E+00
8.49999999999995E+00 1.92030972083838E+00 7.13742072761446E+00
1.07338346575633E+01 2.79093946497628E+00 5.81229702263528E+00
9.89489040346984E+00 4.16050954933223E+00 3.59429730660894E+00
7.10510959653006E+00 4.16050954933223E+00 3.59429730660894E+00
1.34057026933910E+01 9.89489040346984E+00 1.28394904506677E+01
1.11877029773646E+01 1.07338346575633E+01 1.42090605350236E+01
1.11877029773646E+01 6.26616534243658E+00 1.42090605350236E+01
1.34057026933910E+01 7.10510959653006E+00 1.28394904506677E+01
9.86257927238544E+00 8.49999999999995E+00 1.50796902791615E+01
5.81229702263528E+00 1.07338346575633E+01 1.42090605350236E+01
3.59429730660894E+00 9.89489040346984E+00 1.28394904506677E+01
3.59429730660894E+00 7.10510959653006E+00 1.28394904506677E+01
5.81229702263528E+00 6.26616534243658E+00 1.42090605350236E+01
7.13742072761446E+00 8.49999999999995E+00 1.50796902791615E+01
1.34057026933910E+01 9.89489040346984E+00 4.16050954933223E+00
1.34057026933910E+01 7.10510959653006E+00 4.16050954933223E+00
1.11877029773646E+01 1.07338346575633E+01 2.79093946497628E+00
1.11877029773646E+01 6.26616534243658E+00 2.79093946497628E+00
9.86257927238544E+00 8.49999999999995E+00 1.92030972083838E+00
3.59429730660894E+00 9.89489040346984E+00 4.16050954933223E+00
3.59429730660894E+00 7.10510959653006E+00 4.16050954933223E+00
5.81229702263528E+00 1.07338346575633E+01 2.79093946497628E+00
5.81229702263528E+00 6.26616534243658E+00 2.79093946497628E+00
7.13742072761446E+00 8.49999999999995E+00 1.92030972083838E+00
Cartesian forces (hart/bohr); max,rms= 9.34859E-02 5.38905E-02 (free atoms)
-3.29363423574256E-02 6.30455421780063E-02 7.20821097724874E-02
6.69147063335705E-02 -1.69208053275118E-02 -1.38777878078145E-18
-3.29363423574256E-02 6.30455421780063E-02 -7.20821097724875E-02
1.38254483008229E-02 -1.46053940455334E-02 9.34858777605714E-02
1.38254483008229E-02 -1.46053940455334E-02 -9.34858777605714E-02
9.34858777605714E-02 1.38254483008229E-02 -1.46053940455334E-02
-9.34858777605714E-02 1.38254483008229E-02 -1.46053940455334E-02
2.31296463463574E-19 6.69147063335705E-02 -1.69208053275118E-02
7.20821097724874E-02 -3.29363423574256E-02 6.30455421780063E-02
-7.20821097724874E-02 -3.29363423574255E-02 6.30455421780063E-02
3.29363423574256E-02 6.30455421780063E-02 7.20821097724874E-02
-6.69147063335705E-02 -1.69208053275118E-02 -1.38777878078145E-18
3.29363423574256E-02 6.30455421780063E-02 -7.20821097724875E-02
-1.38254483008229E-02 -1.46053940455334E-02 9.34858777605715E-02
-1.38254483008229E-02 -1.46053940455334E-02 -9.34858777605714E-02
-6.69147063335705E-02 1.69208053275118E-02 -1.38777878078145E-18
3.29363423574256E-02 -6.30455421780063E-02 7.20821097724874E-02
3.29363423574256E-02 -6.30455421780063E-02 -7.20821097724874E-02
-1.38254483008229E-02 1.46053940455334E-02 9.34858777605714E-02
-1.38254483008229E-02 1.46053940455334E-02 -9.34858777605714E-02
-9.34858777605714E-02 -1.38254483008229E-02 -1.46053940455334E-02
9.34858777605714E-02 -1.38254483008229E-02 -1.46053940455334E-02
2.31296463463574E-19 -6.69147063335705E-02 -1.69208053275118E-02
7.20821097724874E-02 3.29363423574256E-02 6.30455421780063E-02
-7.20821097724874E-02 3.29363423574256E-02 6.30455421780063E-02
6.69147063335705E-02 1.69208053275118E-02 -1.38777878078145E-18
-3.29363423574256E-02 -6.30455421780063E-02 7.20821097724875E-02
-3.29363423574256E-02 -6.30455421780063E-02 -7.20821097724874E-02
1.38254483008229E-02 1.46053940455334E-02 9.34858777605714E-02
1.38254483008229E-02 1.46053940455334E-02 -9.34858777605715E-02
9.34858777605714E-02 1.38254483008229E-02 1.46053940455334E-02
2.31296463463574E-19 6.69147063335705E-02 1.69208053275118E-02
-9.34858777605714E-02 1.38254483008229E-02 1.46053940455334E-02
7.20821097724874E-02 -3.29363423574256E-02 -6.30455421780063E-02
-7.20821097724874E-02 -3.29363423574255E-02 -6.30455421780063E-02
-9.34858777605714E-02 -1.38254483008229E-02 1.46053940455334E-02
2.31296463463574E-19 -6.69147063335705E-02 1.69208053275118E-02
9.34858777605714E-02 -1.38254483008229E-02 1.46053940455334E-02
7.20821097724874E-02 3.29363423574255E-02 -6.30455421780063E-02
-7.20821097724874E-02 3.29363423574255E-02 -6.30455421780063E-02
6.30455421780063E-02 7.20821097724874E-02 -3.29363423574256E-02
-1.46053940455334E-02 9.34858777605714E-02 1.38254483008229E-02
-1.46053940455334E-02 -9.34858777605714E-02 1.38254483008229E-02
6.30455421780063E-02 -7.20821097724874E-02 -3.29363423574256E-02
-1.69208053275118E-02 -9.25185853854297E-19 6.69147063335705E-02
1.46053940455334E-02 9.34858777605714E-02 1.38254483008229E-02
-6.30455421780063E-02 7.20821097724874E-02 -3.29363423574256E-02
-6.30455421780063E-02 -7.20821097724874E-02 -3.29363423574256E-02
1.46053940455334E-02 -9.34858777605714E-02 1.38254483008229E-02
1.69208053275118E-02 -9.25185853854297E-19 6.69147063335705E-02
6.30455421780063E-02 7.20821097724874E-02 3.29363423574256E-02
6.30455421780063E-02 -7.20821097724874E-02 3.29363423574256E-02
-1.46053940455334E-02 9.34858777605714E-02 -1.38254483008229E-02
-1.46053940455334E-02 -9.34858777605714E-02 -1.38254483008229E-02
-1.69208053275118E-02 -9.25185853854297E-19 -6.69147063335705E-02
-6.30455421780063E-02 7.20821097724874E-02 3.29363423574256E-02
-6.30455421780063E-02 -7.20821097724874E-02 3.29363423574256E-02
1.46053940455334E-02 9.34858777605714E-02 -1.38254483008229E-02
1.46053940455334E-02 -9.34858777605714E-02 -1.38254483008229E-02
1.69208053275118E-02 -9.25185853854297E-19 -6.69147063335705E-02


iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor

ewald : nr and ng are 3 and 15

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 10.000 => boxcut(ratio)= 2.06612

ITER STEP NUMBER 1
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel

,Min el dens= 3.2060E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.5177E-01 el/bohr^3 at reduced coord. 0.6200 0.7000 0.8200
ETOT 1 -353.51519357140 -3.535E+02 4.950E-04 4.051E+01 7.964E-02
6.020E-02
scprqt: <Vxc>= -3.1573079E-01 hartree
scfcge:
scfcge:istep-iline_cge-ilinmin lambda etot resid
scfcge: actual 1-0-0 0.0000E+00 -3.535151935714E+02 1.0127E+01

ITER STEP NUMBER 2
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel

,Min el dens= 3.1258E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.4267E-01 el/bohr^3 at reduced coord. 0.6200 0.7000 0.8200
ETOT 2 -353.56411695728 -4.892E-02 7.607E-05 5.366E+00 2.574E-02
5.274E-02
scprqt: <Vxc>= -3.1615796E-01 hartree
findmin : lambda_predict 1.0065E+00 etotal_predict -3.5356464868E+02
scfcge: actual 2-0-1 9.0221E-01 -3.535641169573E+02 1.3414E+00
scfcge: predict 1.0065E+00 not close enough => continue minim.

ITER STEP NUMBER 3
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 3
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel

,Min el dens= 3.1130E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.4160E-01 el/bohr^3 at reduced coord. 0.6200 0.7000 0.8200
ETOT 3 -353.56467026868 -5.533E-04 4.419E-05 5.905E+00 3.083E-03
5.178E-02
scprqt: <Vxc>= -3.1621313E-01 hartree
findmin : lambda_predict 1.0068E+00 etotal_predict -3.5356467027E+02
scfcge: actual 3-0-2 1.0065E+00 -3.535646702687E+02 1.4762E+00
scfcge: predict 1.0068E+00 suff. close => next line, ilinear= 0
scfcge:
scfcge: start 3-1-0 0.0000E+00 -3.535646702687E+02 1.4762E+00

ITER STEP NUMBER 4
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 4
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel

,Min el dens= 3.0396E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.4007E-01 el/bohr^3 at reduced coord. 0.6200 0.7000 0.8200
ETOT 4 -353.56670961540 -2.039E-03 2.343E-05 3.946E+00 4.455E-03
5.092E-02
scprqt: <Vxc>= -3.1651346E-01 hartree
nlinear, ilinear 0 0
compute new search direction
scfcge: actual 4-1-off 9.0221E-01 -3.535667096154E+02 9.8639E-01, end=2

ITER STEP NUMBER 5
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 5
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel

,Min el dens= 3.0719E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3986E-01 el/bohr^3 at reduced coord. 0.6200 0.7000 0.8200
ETOT 5 -353.56829313545 -1.584E-03 1.030E-05 8.853E-01 8.578E-04
5.059E-02
scprqt: <Vxc>= -3.1643844E-01 hartree
findmin : lambda_predict 5.8858E-01 etotal_predict -3.5356829334E+02
scfcge: actual 5-1-1 5.9297E-01 -3.535682931355E+02 2.2133E-01
scfcge: predict 5.8858E-01 suff. close => next line, ilinear= 1
scfcge:
scfcge: start 5-2-0 0.0000E+00 -3.535682931355E+02 2.2133E-01

ITER STEP NUMBER 6
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 6
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel

,Min el dens= 3.0610E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3933E-01 el/bohr^3 at reduced coord. 0.6200 0.7000 0.8200
ETOT 6 -353.56882003316 -5.269E-04 3.124E-06 2.083E-01 1.194E-03
5.061E-02
scprqt: <Vxc>= -3.1643545E-01 hartree
nlinear, ilinear 1 1
compute new search direction
energy CG update : after 2D interpolation,
computation in the next plane

scfcge: actual 6-2-off 7.3142E-01 -3.535688200332E+02 5.2085E-02, end=4
scfcge:

ITER STEP NUMBER 7
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 7
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel

,Min el dens= 3.0487E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3863E-01 el/bohr^3 at reduced coord. 0.6200 0.7000 0.8200
ETOT 7 -353.56899044713 -1.704E-04 1.922E-06 6.828E-03 1.759E-03
5.037E-02
scprqt: <Vxc>= -3.1647220E-01 hartree
nlinear, ilinear 1 0
scfcge: actual 7-3-off 7.3142E-01 -3.535689904471E+02 1.7070E-03, end=1

ITER STEP NUMBER 8
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 8
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel

,Min el dens= 3.0531E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3863E-01 el/bohr^3 at reduced coord. 0.6200 0.7000 0.8200
ETOT 8 -353.56899225307 -1.806E-06 4.347E-07 2.350E-03 1.141E-04
5.049E-02
scprqt: <Vxc>= -3.1646369E-01 hartree
nlinear, ilinear 1 0
compute new search direction
scfcge: actual 8-3-off 7.3142E-01 -3.535689922531E+02 5.8743E-04, end=2

ITER STEP NUMBER 9
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 9
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel

,Min el dens= 3.0541E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3863E-01 el/bohr^3 at reduced coord. 0.6200 0.7000 0.8200
ETOT 9 -353.56899264851 -3.954E-07 3.276E-07 1.053E-03 7.455E-05
5.056E-02
scprqt: <Vxc>= -3.1645802E-01 hartree
findmin : lambda_predict 1.3420E+00 etotal_predict -3.5356899265E+02
scfcge: actual 9-3-1 1.3234E+00 -3.535689926485E+02 2.6325E-04
scfcge: predict 1.3420E+00 suff. close => next line, ilinear= 1
scfcge:
scfcge: start 9-4-0 0.0000E+00 -3.535689926485E+02 2.6325E-04

ITER STEP NUMBER 10
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 10
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel

,Min el dens= 3.0535E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3863E-01 el/bohr^3 at reduced coord. 0.6200 0.7000 0.8200
ETOT 10 -353.56899279479 -1.463E-07 8.027E-08 2.491E-04 1.715E-05
5.057E-02
scprqt: <Vxc>= -3.1646066E-01 hartree
nlinear, ilinear 1 1
compute new search direction
energy CG update : after 2D interpolation,
computation in the next plane

scfcge: actual 10-4-off 8.4830E-01 -3.535689927948E+02 6.2275E-05, end=4
scfcge:

ITER STEP NUMBER 11
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 11
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel

,Min el dens= 3.0536E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3863E-01 el/bohr^3 at reduced coord. 0.6200 0.7000 0.8200
ETOT 11 -353.56899283043 -3.564E-08 6.114E-08 4.524E-05 8.618E-06
5.058E-02
scprqt: <Vxc>= -3.1645968E-01 hartree
nlinear, ilinear 1 0
scfcge: actual 11-5-off 8.4830E-01 -3.535689928304E+02 1.1309E-05, end=1

ITER STEP NUMBER 12
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 12
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel

,Min el dens= 3.0535E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3862E-01 el/bohr^3 at reduced coord. 0.6200 0.7000 0.8200
ETOT 12 -353.56899283472 -4.295E-09 1.465E-08 1.489E-05 2.516E-06
5.058E-02
scprqt: <Vxc>= -3.1646016E-01 hartree
nlinear, ilinear 1 0
compute new search direction
scfcge: actual 12-5-off 8.4830E-01 -3.535689928347E+02 3.7220E-06, end=2

ITER STEP NUMBER 13
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 13
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel

,Min el dens= 3.0535E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3862E-01 el/bohr^3 at reduced coord. 0.6200 0.7000 0.8200
ETOT 13 -353.56899283484 -1.174E-10 1.129E-08 1.590E-05 1.895E-07
5.058E-02
scprqt: <Vxc>= -3.1646010E-01 hartree

At SCF step 13, etot is converged :
for the second time, diff in etot= 1.174E-10 < toldfe= 1.000E-08
-P-0000 leave_test : synchronization done...
strnps: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...
strnps: loop on k-points and spins done in parallel

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.92898394E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.92898394E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.92898394E-03 sigma(2 1)= 0.00000000E+00

-P-0000 leave_test : synchronization done...
Cartesian coordinates (bohr)
1.28394904506677E+01 1.34057026933910E+01 9.89489040346984E+00
1.50796902791615E+01 9.86257927238544E+00 8.49999999999995E+00
1.28394904506677E+01 1.34057026933910E+01 7.10510959653006E+00
1.42090605350236E+01 1.11877029773646E+01 1.07338346575633E+01
1.42090605350236E+01 1.11877029773646E+01 6.26616534243658E+00
1.07338346575633E+01 1.42090605350236E+01 1.11877029773646E+01
6.26616534243658E+00 1.42090605350236E+01 1.11877029773646E+01
8.49999999999995E+00 1.50796902791615E+01 9.86257927238544E+00
9.89489040346984E+00 1.28394904506677E+01 1.34057026933910E+01
7.10510959653006E+00 1.28394904506677E+01 1.34057026933910E+01
4.16050954933223E+00 1.34057026933910E+01 9.89489040346984E+00
1.92030972083838E+00 9.86257927238544E+00 8.49999999999995E+00
4.16050954933223E+00 1.34057026933910E+01 7.10510959653006E+00
2.79093946497628E+00 1.11877029773646E+01 1.07338346575633E+01
2.79093946497628E+00 1.11877029773646E+01 6.26616534243658E+00
1.92030972083838E+00 7.13742072761446E+00 8.49999999999995E+00
4.16050954933223E+00 3.59429730660894E+00 9.89489040346984E+00
4.16050954933223E+00 3.59429730660894E+00 7.10510959653006E+00
2.79093946497628E+00 5.81229702263528E+00 1.07338346575633E+01
2.79093946497628E+00 5.81229702263528E+00 6.26616534243658E+00
6.26616534243658E+00 2.79093946497628E+00 1.11877029773646E+01
1.07338346575633E+01 2.79093946497628E+00 1.11877029773646E+01
8.49999999999995E+00 1.92030972083838E+00 9.86257927238544E+00
9.89489040346984E+00 4.16050954933223E+00 1.34057026933910E+01
7.10510959653006E+00 4.16050954933223E+00 1.34057026933910E+01
1.50796902791615E+01 7.13742072761446E+00 8.49999999999995E+00
1.28394904506677E+01 3.59429730660894E+00 9.89489040346984E+00
1.28394904506677E+01 3.59429730660894E+00 7.10510959653006E+00
1.42090605350236E+01 5.81229702263528E+00 1.07338346575633E+01
1.42090605350236E+01 5.81229702263528E+00 6.26616534243658E+00
1.07338346575633E+01 1.42090605350236E+01 5.81229702263528E+00
8.49999999999995E+00 1.50796902791615E+01 7.13742072761446E+00
6.26616534243658E+00 1.42090605350236E+01 5.81229702263528E+00
9.89489040346984E+00 1.28394904506677E+01 3.59429730660894E+00
7.10510959653006E+00 1.28394904506677E+01 3.59429730660894E+00
6.26616534243658E+00 2.79093946497628E+00 5.81229702263528E+00
8.49999999999995E+00 1.92030972083838E+00 7.13742072761446E+00
1.07338346575633E+01 2.79093946497628E+00 5.81229702263528E+00
9.89489040346984E+00 4.16050954933223E+00 3.59429730660894E+00
7.10510959653006E+00 4.16050954933223E+00 3.59429730660894E+00
1.34057026933910E+01 9.89489040346984E+00 1.28394904506677E+01
1.11877029773646E+01 1.07338346575633E+01 1.42090605350236E+01
1.11877029773646E+01 6.26616534243658E+00 1.42090605350236E+01
1.34057026933910E+01 7.10510959653006E+00 1.28394904506677E+01
9.86257927238544E+00 8.49999999999995E+00 1.50796902791615E+01
5.81229702263528E+00 1.07338346575633E+01 1.42090605350236E+01
3.59429730660894E+00 9.89489040346984E+00 1.28394904506677E+01
3.59429730660894E+00 7.10510959653006E+00 1.28394904506677E+01
5.81229702263528E+00 6.26616534243658E+00 1.42090605350236E+01
7.13742072761446E+00 8.49999999999995E+00 1.50796902791615E+01
1.34057026933910E+01 9.89489040346984E+00 4.16050954933223E+00
1.34057026933910E+01 7.10510959653006E+00 4.16050954933223E+00
1.11877029773646E+01 1.07338346575633E+01 2.79093946497628E+00
1.11877029773646E+01 6.26616534243658E+00 2.79093946497628E+00
9.86257927238544E+00 8.49999999999995E+00 1.92030972083838E+00
3.59429730660894E+00 9.89489040346984E+00 4.16050954933223E+00
3.59429730660894E+00 7.10510959653006E+00 4.16050954933223E+00
5.81229702263528E+00 1.07338346575633E+01 2.79093946497628E+00
5.81229702263528E+00 6.26616534243658E+00 2.79093946497628E+00
7.13742072761446E+00 8.49999999999995E+00 1.92030972083838E+00
Cartesian forces (hart/bohr); max,rms= 5.05782E-02 3.21557E-02 (free atoms)
4.84474871940389E-02 5.59055714497164E-03 -2.09296167484948E-02
5.03213194418224E-02 5.05781987841302E-02 -5.78241158658936E-19
4.84474871940389E-02 5.59055714497164E-03 2.09296167484948E-02
2.29122419342810E-02 3.69313599062823E-02 -2.24577184958080E-02
2.29122419342810E-02 3.69313599062823E-02 2.24577184958080E-02
-2.24577184958080E-02 2.29122419342810E-02 3.69313599062823E-02
2.24577184958080E-02 2.29122419342810E-02 3.69313599062823E-02
3.46944695195361E-19 5.03213194418224E-02 5.05781987841302E-02
-2.09296167484948E-02 4.84474871940389E-02 5.59055714497164E-03
2.09296167484948E-02 4.84474871940389E-02 5.59055714497164E-03
-4.84474871940389E-02 5.59055714497164E-03 -2.09296167484948E-02
-5.03213194418224E-02 5.05781987841302E-02 -5.78241158658936E-19
-4.84474871940389E-02 5.59055714497164E-03 2.09296167484948E-02
-2.29122419342810E-02 3.69313599062823E-02 -2.24577184958080E-02
-2.29122419342810E-02 3.69313599062823E-02 2.24577184958080E-02
-5.03213194418224E-02 -5.05781987841302E-02 -5.78241158658936E-19
-4.84474871940389E-02 -5.59055714497164E-03 -2.09296167484948E-02
-4.84474871940389E-02 -5.59055714497164E-03 2.09296167484948E-02
-2.29122419342810E-02 -3.69313599062823E-02 -2.24577184958080E-02
-2.29122419342810E-02 -3.69313599062823E-02 2.24577184958080E-02
2.24577184958080E-02 -2.29122419342810E-02 3.69313599062823E-02
-2.24577184958080E-02 -2.29122419342810E-02 3.69313599062823E-02
3.46944695195361E-19 -5.03213194418224E-02 5.05781987841302E-02
-2.09296167484948E-02 -4.84474871940389E-02 5.59055714497164E-03
2.09296167484948E-02 -4.84474871940389E-02 5.59055714497164E-03
5.03213194418224E-02 -5.05781987841302E-02 -5.78241158658936E-19
4.84474871940389E-02 -5.59055714497164E-03 -2.09296167484948E-02
4.84474871940389E-02 -5.59055714497164E-03 2.09296167484948E-02
2.29122419342810E-02 -3.69313599062823E-02 -2.24577184958080E-02
2.29122419342810E-02 -3.69313599062823E-02 2.24577184958080E-02
-2.24577184958080E-02 2.29122419342810E-02 -3.69313599062823E-02
3.46944695195361E-19 5.03213194418224E-02 -5.05781987841302E-02
2.24577184958080E-02 2.29122419342810E-02 -3.69313599062823E-02
-2.09296167484948E-02 4.84474871940389E-02 -5.59055714497164E-03
2.09296167484948E-02 4.84474871940389E-02 -5.59055714497164E-03
2.24577184958080E-02 -2.29122419342810E-02 -3.69313599062823E-02
3.46944695195361E-19 -5.03213194418224E-02 -5.05781987841302E-02
-2.24577184958080E-02 -2.29122419342810E-02 -3.69313599062823E-02
-2.09296167484948E-02 -4.84474871940389E-02 -5.59055714497164E-03
2.09296167484948E-02 -4.84474871940389E-02 -5.59055714497164E-03
5.59055714497164E-03 -2.09296167484948E-02 4.84474871940389E-02
3.69313599062823E-02 -2.24577184958080E-02 2.29122419342810E-02
3.69313599062823E-02 2.24577184958080E-02 2.29122419342810E-02
5.59055714497164E-03 2.09296167484948E-02 4.84474871940389E-02
5.05781987841302E-02 -6.36065274524829E-19 5.03213194418224E-02
-3.69313599062823E-02 -2.24577184958080E-02 2.29122419342810E-02
-5.59055714497164E-03 -2.09296167484948E-02 4.84474871940389E-02
-5.59055714497164E-03 2.09296167484948E-02 4.84474871940389E-02
-3.69313599062823E-02 2.24577184958080E-02 2.29122419342810E-02
-5.05781987841302E-02 -6.36065274524829E-19 5.03213194418224E-02
5.59055714497164E-03 -2.09296167484948E-02 -4.84474871940389E-02
5.59055714497164E-03 2.09296167484948E-02 -4.84474871940389E-02
3.69313599062823E-02 -2.24577184958080E-02 -2.29122419342810E-02
3.69313599062823E-02 2.24577184958080E-02 -2.29122419342810E-02
5.05781987841302E-02 -6.36065274524829E-19 -5.03213194418224E-02
-5.59055714497164E-03 -2.09296167484948E-02 -4.84474871940389E-02
-5.59055714497164E-03 2.09296167484948E-02 -4.84474871940389E-02
-3.69313599062823E-02 -2.24577184958080E-02 -2.29122419342810E-02
-3.69313599062823E-02 2.24577184958080E-02 -2.29122419342810E-02
-5.05781987841302E-02 -6.36065274524829E-19 -5.03213194418224E-02

fconv : at Broyd/MD step 1, gradients have not converged yet.
max grad (force/stress) = 5.0578E-02 > tolmxf= 5.0000E-04 ha/bohr (free
atoms)


BROYDEN STEP NUMBER 2
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