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abinip execution problems


Chronological Thread 
  • From: rsaha@pas.rochester.edu
  • To: forum@abinit.org
  • Subject: abinip execution problems
  • Date: Mon, 28 May 2007 23:14:35 +0200
I recently installed ABINIT-5.3.4. However, when I try to perform the
parallel tests using the files in the directory
~/abinit-5.3.4/tests/paral/Input using
the command;

mpirun -np 1 abinip < t_bandfft.files >& m.log &

It gets stuck for a long time. When I do "top", I find abinip is using up
almost 86.4% of the memory. I am kind of confused, does this mean abinip was
not installed properly ?

The m.log file looks like this;


ABINIT

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

.Version 5.3.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_intel computer)

.Copyright (C) 1998-2007 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).

ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see
~abinit/doc/developers/contributors.txt .
Please read ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .

.Starting date : Mon 28 May 2007.

- input file -> t_bandfft.in
- output file -> t_bandfft.outE
- root for input files -> t.i
- root for output files -> t.o

instrng : 144 lines of input have been read

iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is ../../Psps_for_tests/79au.pspnc
read the values zionpsp= 11.0 , pspcod= 1 , lmax= 2

iofn2 : deduce mpsang = 3, n1xccc =2501.
-P-0000 leave_test : synchronization done...

invars1m : enter jdtset= 0
ingeo : takes atomic coordinates from input array xred
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
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a tertiary 2-axis
symspgr : the symmetry operation no. 11 is a -4 axis
symaxes : the symmetry operation no. 12 is a 4-axis
symplanes : the symmetry operation no. 13 is a mirror plane
symaxes : the symmetry operation no. 14 is a tertiary 2-axis
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 4-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
symplanes : the symmetry operation no. 25 is a mirror plane
symaxes : the symmetry operation no. 26 is a tertiary 2-axis
symspgr : the symmetry operation no. 27 is a -4 axis
symaxes : the symmetry operation no. 28 is a 4-axis
symspgr : the symmetry operation no. 29 is a -4 axis
symaxes : the symmetry operation no. 30 is a 4-axis
symplanes : the symmetry operation no. 31 is a mirror plane
symaxes : the symmetry operation no. 32 is a tertiary 2-axis
symaxes : the symmetry operation no. 33 is a 3-axis
symspgr : the symmetry operation no. 34 is a -3 axis
symaxes : the symmetry operation no. 35 is a 3-axis
symspgr : the symmetry operation no. 36 is a -3 axis
symaxes : the symmetry operation no. 37 is a 3-axis
symspgr : the symmetry operation no. 38 is a -3 axis
symaxes : the symmetry operation no. 39 is a 3-axis
symspgr : the symmetry operation no. 40 is a -3 axis
symplanes : the symmetry operation no. 41 is a mirror plane
symaxes : the symmetry operation no. 42 is a tertiary 2-axis
symplanes : the symmetry operation no. 43 is a mirror plane
symaxes : the symmetry operation no. 44 is a tertiary 2-axis
symspgr : the symmetry operation no. 45 is a -4 axis
symaxes : the symmetry operation no. 46 is a 4-axis
symspgr : the symmetry operation no. 47 is a -4 axis
symaxes : the symmetry operation no. 48 is a 4-axis
symspgr : spgroup= 221 Pm -3 m (=Oh^1)
inkpts: Sum of 1 k point weights is 1.000000

inkpts : istwfk preprocessed, gives following first values (max. 6): 1
distrb2: enter
mpi_enreg%parareel= 0
mpi_enreg%paralbd= 0
mpi_enreg%paral_compil_respfn= 0
distrb2: exit
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 m (#221); Bravais cP (primitive cubic)
inkpts: Sum of 1 k point weights is 1.000000

inkpts : istwfk preprocessed, gives following first values (max. 6): 1
chkneu : initialized the occupation numbers for occopt= 3
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
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
For input ecut= 2.400000E+01 best grid ngfft= 108 108 108
max ecut= 2.717841E+01
input values of ngfft(1) =108 ngfft(2) =108 ngfft(3) =108 are alright and
will be used
getng: value of mgfft= 108 and nfft= 1259712
getng: values of ngfft(4),ngfft(5),ngfft(6) 109 109 108
getmpw: optimal value of mpw= 68315

getdim_nloc : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 ixc =
1
lmnmax = 2 lnmax = 2 mband = 648 mffmem =
1
P mgfft = 108 mkmem = 1 mpssoang= 3 mpw =
68315
mqgrid = 3001 natom = 107 nfft = 1259712 nkpt =
1
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt =
3
================================================================================
P This job should need less than 1117.178 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 675.480 Mbytes ; DEN or POT disk file : 9.613 Mbytes.
================================================================================

Biggest array : cg(disk), with 675.4799 MBytes.
-P-0000 leave_test : synchronization done...
memana : allocated an array of 675.480 Mbytes, for testing purposes.
memana : allocated 1117.178 Mbytes, for testing purposes.
The job will continue.
-outvars: echo values of preprocessed input variables --------
acell 2.3010000000E+01 2.3010000000E+01 2.3010000000E+01 Bohr
amu 1.96966540E+02
ecut 2.40000000E+01 Hartree
enunit 2
fftalg 401
fft_opt_l 2
iprcch 0
istwfk 1
P mkmem 1
natom 107
npfft 4
npband 27
npulayit 10
nband 648
ngfft 108 108 108
nkpt 1
nstep 15
nsym 48
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
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 3
spgroup 221
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 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 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
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
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 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
timopt -1
toldfe 1.00000000E-07 Hartree
tsmear 2.00000000E-03 Hartree
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
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
wfoptalg 4
xangst 0.0000000000E+00 1.9879254647E+00 1.9879254647E+00
1.9879254647E+00 0.0000000000E+00 1.9879254647E+00
1.9879254647E+00 1.9879254647E+00 0.0000000000E+00
0.0000000000E+00 2.0263310320E+00 6.0881838103E+00
2.0263310320E+00 0.0000000000E+00 6.0881838103E+00
2.0209010658E+00 2.0209010658E+00 4.0442061409E+00
0.0000000000E+00 0.0000000000E+00 4.0488015063E+00
0.0000000000E+00 1.9879254647E+00 1.0188442156E+01
1.9879254647E+00 0.0000000000E+00 1.0188442156E+01
2.0209010658E+00 2.0209010658E+00 8.1321614796E+00
0.0000000000E+00 0.0000000000E+00 8.1275661142E+00
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8.3358493311E-01 5.0000000000E-01 0.0000000000E+00
6.6685959145E-01 3.3314040855E-01 0.0000000000E+00
6.6683883580E-01 5.0000000000E-01 5.0000000000E-01
8.3350376806E-01 3.3291657817E-01 5.0000000000E-01
8.3350376806E-01 5.0000000000E-01 3.3291657817E-01
6.6697112171E-01 3.3302887829E-01 3.3302887829E-01
6.6708342183E-01 5.0000000000E-01 8.3350376806E-01
8.3403087614E-01 3.3213568011E-01 8.3403087614E-01
8.3350376806E-01 5.0000000000E-01 6.6708342183E-01
6.6697112171E-01 3.3302887829E-01 6.6697112171E-01
6.6786431989E-01 8.3403087614E-01 1.6596912386E-01
8.3403087614E-01 6.6786431989E-01 1.6596912386E-01
8.3673904019E-01 8.3673904019E-01 0.0000000000E+00
6.6685959145E-01 6.6685959145E-01 0.0000000000E+00
6.6708342183E-01 8.3350376806E-01 5.0000000000E-01
8.3350376806E-01 6.6708342183E-01 5.0000000000E-01
8.3403087614E-01 8.3403087614E-01 3.3213568011E-01
6.6697112171E-01 6.6697112171E-01 3.3302887829E-01
6.6786431989E-01 8.3403087614E-01 8.3403087614E-01
8.3403087614E-01 6.6786431989E-01 8.3403087614E-01
8.3403087614E-01 8.3403087614E-01 6.6786431989E-01
6.6697112171E-01 6.6697112171E-01 6.6697112171E-01
znucl 79.00000

================================================================================
-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 ( 1
) of the index ( 1 ) differs from its standard size ( 0
)
dtsetcopy : this could be a bug
dtsetcopy : copying area kberry the actual size ( 20
) of the index ( 2 ) differs from its standard size ( 1
)
dtsetcopy : this could be a bug
dtsetcopy : copying area mixalch the actual size ( 1
) of the index ( 1 ) differs from its standard size ( 0
)
dtsetcopy : this could be a bug
dtsetcopy : copying area mixalch the actual size ( 1
) of the index ( 2 ) differs from its standard size ( 0
)
dtsetcopy : this could be a bug
dtsetcopy : copying area shiftk the actual size ( 8
) of the index ( 2 ) differs from its standard size ( 1
)
dtsetcopy : this could be a bug

getdim_nloc : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
distrb2: enter
mpi_enreg%parareel= 0
mpi_enreg%paralbd= 0
mpi_enreg%paral_compil_respfn= 0
distrb2: exit
Unit cell volume ucvol= 1.2182877E+04 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= 108 108 108
ecut(hartree)= 24.000 => boxcut(ratio)= 2.12832
-P-0000 leave_test : synchronization done...
kpgio: loop on k-points done in parallel
- pspatm: opening atomic psp file ../../Psps_for_tests/79au.pspnc
Troullier-Martins psp for element Au Thu Oct 27 17:58:22 EDT 1994
79.00000 11.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 7.710 12.096 0 2.0761953 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 2.329 4.015 1 3.0973349 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
2 13.861 18.519 1 1.9261744 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1.84225747565994 1.72828030557005 9.43000986633162
rchrg,fchrg,qchrg
pspatm: epsatm= 90.81237674
--- l ekb(1:nproj) -->
1 0.637337
2 -5.866564
pspatm: atomic psp has been read and splines computed

1.14368199E+07 ecore*ucvol(ha*bohr**3)
-P-0000 wfconv: 648 bands initialized randomly with npw= 68315, 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 68315.000 68315.000
symatm: atom number 1 is reached starting at atom
1 32 8 24 24 8 32 1 2 81 81 2 73 9 9 73 2 81 81 2 73 9 9 73
1 32 8 24 24 8 32 1 3 98 74 26 98 3 26 74 3 98 74 26 98 3 26 74
symatm: atom number 2 is reached starting at atom
2 81 81 2 73 9 9 73 1 32 8 24 24 8 32 1 3 98 74 26 98 3 26 74
3 98 74 26 98 3 26 74 1 32 8 24 24 8 32 1 2 81 81 2 73 9 9 73
symatm: atom number 3 is reached starting at atom
3 98 74 26 98 3 26 74 3 98 74 26 98 3 26 74 1 32 8 24 24 8 32 1
2 81 81 2 73 9 9 73 2 81 81 2 73 9 9 73 1 32 8 24 24 8 32 1
symatm: atom number 4 is reached starting at atom
4 28 4 28 28 4 28 4 5 77 77 5 77 5 5 77 37 45 45 37 37 45 45 37
12 20 20 12 12 20 20 12 14 86 86 14 86 14 14 86 38 62 38 62 62 38 62 38
symatm: atom number 5 is reached starting at atom
5 77 77 5 77 5 5 77 4 28 4 28 28 4 28 4 38 62 38 62 62 38 62 38
14 86 86 14 86 14 14 86 12 20 20 12 12 20 20 12 37 45 45 37 37 45 45 37
symatm: atom number 6 is reached starting at atom
6106 82 30102 10 34 78 6106 82 30102 10 34 78 36104 80 60 96 44 68 72
13105 93 25 97 21 33 85 13105 93 25 97 21 33 85 36104 80 60 96 44 68 72
symatm: atom number 7 is reached starting at atom
7 11 11 7 7 11 11 7 7 11 11 7 7 11 11 7 39 75 75 39 75 39 39 75
15 27 15 27 27 15 27 15 15 27 15 27 27 15 27 15 39 75 75 39 75 39 39 75
symatm: atom number 8 is reached starting at atom
8 24 1 32 32 1 24 8 9 73 73 9 81 2 2 81 73 9 9 73 2 81 81 2
24 8 32 1 1 32 8 24 26 74 98 3 74 26 3 98 74 26 3 98 26 74 98 3
symatm: atom number 9 is reached starting at atom
9 73 73 9 81 2 2 81 8 24 1 32 32 1 24 8 74 26 3 98 26 74 98 3
26 74 98 3 74 26 3 98 24 8 32 1 1 32 8 24 73 9 9 73 2 81 81 2
symatm: atom number 10 is reached starting at atom
10102 78 34106 6 30 82 10102 78 34106 6 30 82 72 68 44 96 60 80104 36
25 93105 13 85 33 21 97 25 93105 13 85 33 21 97 72 68 44 96 60 80104 36
symatm: atom number 11 is reached starting at atom
11 7 7 11 11 7 7 11 11 7 7 11 11 7 7 11 75 39 39 75 39 75 75 39
27 15 27 15 15 27 15 27 27 15 27 15 15 27 15 27 75 39 39 75 39 75 75 39
symatm: atom number 12 is reached starting at atom
12 20 20 12 12 20 20 12 37 45 45 37 37 45 45 37 5 77 77 5 77 5 5 77
4 28 4 28 28 4 28 4 38 62 38 62 62 38 62 38 14 86 86 14 86 14 14 86
symatm: atom number 13 is reached starting at atom
13105 93 25 97 21 33 85 36104 80 60 96 44 68 72 6106 82 30102 10 34 78
6106 82 30102 10 34 78 36104 80 60 96 44 68 72 13105 93 25 97 21 33 85
symatm: atom number 14 is reached starting at atom
14 86 86 14 86 14 14 86 38 62 38 62 62 38 62 38 4 28 4 28 28 4 28 4
5 77 77 5 77 5 5 77 37 45 45 37 37 45 45 37 12 20 20 12 12 20 20 12
symatm: atom number 15 is reached starting at atom
15 27 15 27 27 15 27 15 39 75 75 39 75 39 39 75 7 11 11 7 7 11 11 7
7 11 11 7 7 11 11 7 39 75 75 39 75 39 39 75 15 27 15 27 27 15 27 15
symatm: atom number 16 is reached starting at atom
16 16 16 16 16 16 16 16 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41
16 16 16 16 16 16 16 16 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50
symatm: atom number 17 is reached starting at atom
17101 89 29101 17 29 89 40100 76 64100 40 64 76 42 70 46 66 66 46 70 42
18 94 94 18 90 22 22 90 48 92 92 48 84 56 56 84 49 69 57 61 61 57 69 49
symatm: atom number 18 is reached starting at atom
18 94 94 18 90 22 22 90 42 70 46 66 66 46 70 42 40100 76 64100 40 64 76
17101 89 29101 17 29 89 49 69 57 61 61 57 69 49 48 92 92 48 84 56 56 84
symatm: atom number 19 is reached starting at atom
19 35 23 31 31 23 35 19 43 83 83 43 79 47 47 79 43 83 83 43 79 47 47 79
19 35 23 31 31 23 35 19 51 99 87 63 99 51 63 87 51 99 87 63 99 51 63 87
symatm: atom number 20 is reached starting at atom
20 12 12 20 20 12 12 20 45 37 37 45 45 37 37 45 77 5 5 77 5 77 77 5
28 4 28 4 4 28 4 28 62 38 62 38 38 62 38 62 86 14 14 86 14 86 86 14
symatm: atom number 21 is reached starting at atom
21 97 85 33105 13 25 93 44 96 72 68104 36 60 80 78 34 10102 30 82106 6
30 82106 6 78 34 10102 60 80104 36 72 68 44 96 85 33 21 97 25 93105 13
symatm: atom number 22 is reached starting at atom
22 90 90 22 94 18 18 94 46 66 42 70 70 42 66 46 76 64 40100 64 76100 40
29 89101 17 89 29 17101 61 57 69 49 49 69 57 61 84 56 56 84 48 92 92 48
symatm: atom number 23 is reached starting at atom
23 31 19 35 35 19 31 23 47 79 79 47 83 43 43 83 79 47 47 79 43 83 83 43
31 23 35 19 19 35 23 31 63 87 99 51 87 63 51 99 87 63 51 99 63 87 99 51
symatm: atom number 24 is reached starting at atom
24 8 32 1 1 32 8 24 73 9 9 73 2 81 81 2 9 73 73 9 81 2 2 81
8 24 1 32 32 1 24 8 74 26 3 98 26 74 98 3 26 74 98 3 74 26 3 98
symatm: atom number 25 is reached starting at atom
25 93105 13 85 33 21 97 72 68 44 96 60 80104 36 10102 78 34106 6 30 82
10102 78 34106 6 30 82 72 68 44 96 60 80104 36 25 93105 13 85 33 21 97
symatm: atom number 26 is reached starting at atom
26 74 98 3 74 26 3 98 74 26 3 98 26 74 98 3 8 24 1 32 32 1 24 8
9 73 73 9 81 2 2 81 73 9 9 73 2 81 81 2 24 8 32 1 1 32 8 24
symatm: atom number 27 is reached starting at atom
27 15 27 15 15 27 15 27 75 39 39 75 39 75 75 39 11 7 7 11 11 7 7 11
11 7 7 11 11 7 7 11 75 39 39 75 39 75 75 39 27 15 27 15 15 27 15 27
symatm: atom number 28 is reached starting at atom
28 4 28 4 4 28 4 28 77 5 5 77 5 77 77 5 45 37 37 45 45 37 37 45
20 12 12 20 20 12 12 20 86 14 14 86 14 86 86 14 62 38 62 38 38 62 38 62
symatm: atom number 29 is reached starting at atom
29 89101 17 89 29 17101 76 64 40100 64 76100 40 46 66 42 70 70 42 66 46
22 90 90 22 94 18 18 94 84 56 56 84 48 92 92 48 61 57 69 49 49 69 57 61
symatm: atom number 30 is reached starting at atom
30 82106 6 78 34 10102 78 34 10102 30 82106 6 44 96 72 68104 36 60 80
21 97 85 33105 13 25 93 85 33 21 97 25 93105 13 60 80104 36 72 68 44 96
symatm: atom number 31 is reached starting at atom
31 23 35 19 19 35 23 31 79 47 47 79 43 83 83 43 47 79 79 47 83 43 43 83
23 31 19 35 35 19 31 23 87 63 51 99 63 87 99 51 63 87 99 51 87 63 51 99
symatm: atom number 32 is reached starting at atom
32 1 24 8 8 24 1 32 81 2 2 81 9 73 73 9 81 2 2 81 9 73 73 9
32 1 24 8 8 24 1 32 98 3 26 74 3 98 74 26 98 3 26 74 3 98 74 26
symatm: atom number 33 is reached starting at atom
33 85 97 21 93 25 13105 80 60 36104 68 72 96 44 82 30 6106 34 78102 10
34 78102 10 82 30 6106 96 44 68 72 36104 80 60 97 21 33 85 13105 93 25
symatm: atom number 34 is reached starting at atom
34 78102 10 82 30 6106 82 30 6106 34 78102 10 80 60 36104 68 72 96 44
33 85 97 21 93 25 13105 97 21 33 85 13105 93 25 96 44 68 72 36104 80 60
symatm: atom number 35 is reached starting at atom
35 19 31 23 23 31 19 35 83 43 43 83 47 79 79 47 83 43 43 83 47 79 79 47
35 19 31 23 23 31 19 35 99 51 63 87 51 99 87 63 99 51 63 87 51 99 87 63
symatm: atom number 36 is reached starting at atom
36104 80 60 96 44 68 72 13105 93 25 97 21 33 85 13105 93 25 97 21 33 85
36104 80 60 96 44 68 72 6106 82 30102 10 34 78 6106 82 30102 10 34 78
symatm: atom number 37 is reached starting at atom
37 45 45 37 37 45 45 37 12 20 20 12 12 20 20 12 14 86 86 14 86 14 14 86
38 62 38 62 62 38 62 38 4 28 4 28 28 4 28 4 5 77 77 5 77 5 5 77
symatm: atom number 38 is reached starting at atom
38 62 38 62 62 38 62 38 14 86 86 14 86 14 14 86 12 20 20 12 12 20 20 12
37 45 45 37 37 45 45 37 5 77 77 5 77 5 5 77 4 28 4 28 28 4 28 4
symatm: atom number 39 is reached starting at atom
39 75 75 39 75 39 39 75 15 27 15 27 27 15 27 15 15 27 15 27 27 15 27 15
39 75 75 39 75 39 39 75 7 11 11 7 7 11 11 7 7 11 11 7 7 11 11 7
symatm: atom number 40 is reached starting at atom
40100 76 64100 40 64 76 17101 89 29101 17 29 89 49 69 57 61 61 57 69 49
48 92 92 48 84 56 56 84 18 94 94 18 90 22 22 90 42 70 46 66 66 46 70 42
symatm: atom number 41 is reached starting at atom
41 41 41 41 41 41 41 41 16 16 16 16 16 16 16 16 50 50 50 50 50 50 50 50
50 50 50 50 50 50 50 50 16 16 16 16 16 16 16 16 41 41 41 41 41 41 41 41
symatm: atom number 42 is reached starting at atom
42 70 46 66 66 46 70 42 18 94 94 18 90 22 22 90 48 92 92 48 84 56 56 84
49 69 57 61 61 57 69 49 17101 89 29101 17 29 89 40100 76 64100 40 64 76
symatm: atom number 43 is reached starting at atom
43 83 83 43 79 47 47 79 19 35 23 31 31 23 35 19 51 99 87 63 99 51 63 87
51 99 87 63 99 51 63 87 19 35 23 31 31 23 35 19 43 83 83 43 79 47 47 79
symatm: atom number 44 is reached starting at atom
44 96 72 68104 36 60 80 21 97 85 33105 13 25 93 85 33 21 97 25 93105 13
60 80104 36 72 68 44 96 30 82106 6 78 34 10102 78 34 10102 30 82106 6
symatm: atom number 45 is reached starting at atom
45 37 37 45 45 37 37 45 20 12 12 20 20 12 12 20 86 14 14 86 14 86 86 14
62 38 62 38 38 62 38 62 28 4 28 4 4 28 4 28 77 5 5 77 5 77 77 5
symatm: atom number 46 is reached starting at atom
46 66 42 70 70 42 66 46 22 90 90 22 94 18 18 94 84 56 56 84 48 92 92 48
61 57 69 49 49 69 57 61 29 89101 17 89 29 17101 76 64 40100 64 76100 40
symatm: atom number 47 is reached starting at atom
47 79 79 47 83 43 43 83 23 31 19 35 35 19 31 23 87 63 51 99 63 87 99 51
63 87 99 51 87 63 51 99 31 23 35 19 19 35 23 31 79 47 47 79 43 83 83 43
symatm: atom number 48 is reached starting at atom
48 92 92 48 84 56 56 84 49 69 57 61 61 57 69 49 17101 89 29101 17 29 89
40100 76 64100 40 64 76 42 70 46 66 66 46 70 42 18 94 94 18 90 22 22 90
symatm: atom number 49 is reached starting at atom
49 69 57 61 61 57 69 49 48 92 92 48 84 56 56 84 18 94 94 18 90 22 22 90
42 70 46 66 66 46 70 42 40100 76 64100 40 64 76 17101 89 29101 17 29 89
symatm: atom number 50 is reached starting at atom
50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 16 16 16 16 16 16 16 16
41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 16 16 16 16 16 16 16 16
symatm: atom number 51 is reached starting at atom
51 99 87 63 99 51 63 87 51 99 87 63 99 51 63 87 19 35 23 31 31 23 35 19
43 83 83 43 79 47 47 79 43 83 83 43 79 47 47 79 19 35 23 31 31 23 35 19
symatm: atom number 52 is reached starting at atom
52 88 88 52 88 52 52 88 53 65 53 65 65 53 65 53 53 65 53 65 65 53 65 53
52 88 88 52 88 52 52 88 54 58 58 54 54 58 58 54 54 58 58 54 54 58 58 54
symatm: atom number 53 is reached starting at atom
53 65 53 65 65 53 65 53 52 88 88 52 88 52 52 88 54 58 58 54 54 58 58 54
54 58 58 54 54 58 58 54 52 88 88 52 88 52 52 88 53 65 53 65 65 53 65 53
symatm: atom number 54 is reached starting at atom
54 58 58 54 54 58 58 54 54 58 58 54 54 58 58 54 52 88 88 52 88 52 52 88
53 65 53 65 65 53 65 53 53 65 53 65 65 53 65 53 52 88 88 52 88 52 52 88
symatm: atom number 55 is reached starting at atom
55107 95 67103 59 71 91 55107 95 67103 59 71 91 55107 95 67103 59 71 91
55107 95 67103 59 71 91 55107 95 67103 59 71 91 55107 95 67103 59 71 91
symatm: atom number 56 is reached starting at atom
56 84 84 56 92 48 48 92 57 61 49 69 69 49 61 57 89 29 17101 29 89101 17
64 76100 40 76 64 40100 66 46 70 42 42 70 46 66 90 22 22 90 18 94 94 18
symatm: atom number 57 is reached starting at atom
57 61 49 69 69 49 61 57 56 84 84 56 92 48 48 92 90 22 22 90 18 94 94 18
66 46 70 42 42 70 46 66 64 76100 40 76 64 40100 89 29 17101 29 89101 17
symatm: atom number 58 is reached starting at atom
58 54 54 58 58 54 54 58 58 54 54 58 58 54 54 58 88 52 52 88 52 88 88 52
65 53 65 53 53 65 53 65 65 53 65 53 53 65 53 65 88 52 52 88 52 88 88 52
symatm: atom number 59 is reached starting at atom
59103 91 71107 55 67 95 59103 91 71107 55 67 95 91 71 59103 67 95107 55
67 95107 55 91 71 59103 67 95107 55 91 71 59103 91 71 59103 67 95107 55
symatm: atom number 60 is reached starting at atom
60 80104 36 72 68 44 96 85 33 21 97 25 93105 13 21 97 85 33105 13 25 93
44 96 72 68104 36 60 80 78 34 10102 30 82106 6 30 82106 6 78 34 10102
symatm: atom number 61 is reached starting at atom
61 57 69 49 49 69 57 61 84 56 56 84 48 92 92 48 22 90 90 22 94 18 18 94
46 66 42 70 70 42 66 46 76 64 40100 64 76100 40 29 89101 17 89 29 17101
symatm: atom number 62 is reached starting at atom
62 38 62 38 38 62 38 62 86 14 14 86 14 86 86 14 20 12 12 20 20 12 12 20
45 37 37 45 45 37 37 45 77 5 5 77 5 77 77 5 28 4 28 4 4 28 4 28
symatm: atom number 63 is reached starting at atom
63 87 99 51 87 63 51 99 87 63 51 99 63 87 99 51 23 31 19 35 35 19 31 23
47 79 79 47 83 43 43 83 79 47 47 79 43 83 83 43 31 23 35 19 19 35 23 31
symatm: atom number 64 is reached starting at atom
64 76100 40 76 64 40100 89 29 17101 29 89101 17 57 61 49 69 69 49 61 57
56 84 84 56 92 48 48 92 90 22 22 90 18 94 94 18 66 46 70 42 42 70 46 66
symatm: atom number 65 is reached starting at atom
65 53 65 53 53 65 53 65 88 52 52 88 52 88 88 52 58 54 54 58 58 54 54 58
58 54 54 58 58 54 54 58 88 52 52 88 52 88 88 52 65 53 65 53 53 65 53 65
symatm: atom number 66 is reached starting at atom
66 46 70 42 42 70 46 66 90 22 22 90 18 94 94 18 56 84 84 56 92 48 48 92
57 61 49 69 69 49 61 57 89 29 17101 29 89101 17 64 76100 40 76 64 40100
symatm: atom number 67 is reached starting at atom
67 95107 55 91 71 59103 91 71 59103 67 95107 55 59103 91 71107 55 67 95
59103 91 71107 55 67 95 91 71 59103 67 95107 55 67 95107 55 91 71 59103
symatm: atom number 68 is reached starting at atom
68 72 96 44 80 60 36104 93 25 13105 33 85 97 21 93 25 13105 33 85 97 21
68 72 96 44 80 60 36104102 10 34 78 6106 82 30102 10 34 78 6106 82 30
symatm: atom number 69 is reached starting at atom
69 49 61 57 57 61 49 69 92 48 48 92 56 84 84 56 94 18 18 94 22 90 90 22
70 42 66 46 46 66 42 70100 40 64 76 40100 76 64101 17 29 89 17101 89 29
symatm: atom number 70 is reached starting at atom
70 42 66 46 46 66 42 70 94 18 18 94 22 90 90 22 92 48 48 92 56 84 84 56
69 49 61 57 57 61 49 69101 17 29 89 17101 89 29100 40 64 76 40100 76 64
symatm: atom number 71 is reached starting at atom
71 91103 59 95 67 55107 95 67 55107 71 91103 59 95 67 55107 71 91103 59
71 91103 59 95 67 55107103 59 71 91 55107 95 67103 59 71 91 55107 95 67
symatm: atom number 72 is reached starting at atom
72 68 44 96 60 80104 36 25 93105 13 85 33 21 97 25 93105 13 85 33 21 97
72 68 44 96 60 80104 36 10102 78 34106 6 30 82 10102 78 34106 6 30 82
symatm: atom number 73 is reached starting at atom
73 9 9 73 2 81 81 2 24 8 32 1 1 32 8 24 26 74 98 3 74 26 3 98
74 26 3 98 26 74 98 3 8 24 1 32 32 1 24 8 9 73 73 9 81 2 2 81
symatm: atom number 74 is reached starting at atom
74 26 3 98 26 74 98 3 26 74 98 3 74 26 3 98 24 8 32 1 1 32 8 24
73 9 9 73 2 81 81 2 9 73 73 9 81 2 2 81 8 24 1 32 32 1 24 8
symatm: atom number 75 is reached starting at atom
75 39 39 75 39 75 75 39 27 15 27 15 15 27 15 27 27 15 27 15 15 27 15 27
75 39 39 75 39 75 75 39 11 7 7 11 11 7 7 11 11 7 7 11 11 7 7 11
symatm: atom number 76 is reached starting at atom
76 64 40100 64 76100 40 29 89101 17 89 29 17101 61 57 69 49 49 69 57 61
84 56 56 84 48 92 92 48 22 90 90 22 94 18 18 94 46 66 42 70 70 42 66 46
symatm: atom number 77 is reached starting at atom
77 5 5 77 5 77 77 5 28 4 28 4 4 28 4 28 62 38 62 38 38 62 38 62
86 14 14 86 14 86 86 14 20 12 12 20 20 12 12 20 45 37 37 45 45 37 37 45
symatm: atom number 78 is reached starting at atom
78 34 10102 30 82106 6 30 82106 6 78 34 10102 60 80104 36 72 68 44 96
85 33 21 97 25 93105 13 21 97 85 33105 13 25 93 44 96 72 68104 36 60 80
symatm: atom number 79 is reached starting at atom
79 47 47 79 43 83 83 43 31 23 35 19 19 35 23 31 63 87 99 51 87 63 51 99
87 63 51 99 63 87 99 51 23 31 19 35 35 19 31 23 47 79 79 47 83 43 43 83
symatm: atom number 80 is reached starting at atom
80 60 36104 68 72 96 44 33 85 97 21 93 25 13105 97 21 33 85 13105 93 25
96 44 68 72 36104 80 60 34 78102 10 82 30 6106 82 30 6106 34 78102 10
symatm: atom number 81 is reached starting at atom
81 2 2 81 9 73 73 9 32 1 24 8 8 24 1 32 98 3 26 74 3 98 74 26
98 3 26 74 3 98 74 26 32 1 24 8 8 24 1 32 81 2 2 81 9 73 73 9
symatm: atom number 82 is reached starting at atom
82 30 6106 34 78102 10 34 78102 10 82 30 6106 96 44 68 72 36104 80 60
97 21 33 85 13105 93 25 33 85 97 21 93 25 13105 80 60 36104 68 72 96 44
symatm: atom number 83 is reached starting at atom
83 43 43 83 47 79 79 47 35 19 31 23 23 31 19 35 99 51 63 87 51 99 87 63
99 51 63 87 51 99 87 63 35 19 31 23 23 31 19 35 83 43 43 83 47 79 79 47
symatm: atom number 84 is reached starting at atom
84 56 56 84 48 92 92 48 61 57 69 49 49 69 57 61 29 89101 17 89 29 17101
76 64 40100 64 76100 40 46 66 42 70 70 42 66 46 22 90 90 22 94 18 18 94
symatm: atom number 85 is reached starting at atom
85 33 21 97 25 93105 13 60 80104 36 72 68 44 96 30 82106 6 78 34 10102
78 34 10102 30 82106 6 44 96 72 68104 36 60 80 21 97 85 33105 13 25 93
symatm: atom number 86 is reached starting at atom
86 14 14 86 14 86 86 14 62 38 62 38 38 62 38 62 28 4 28 4 4 28 4 28
77 5 5 77 5 77 77 5 45 37 37 45 45 37 37 45 20 12 12 20 20 12 12 20
symatm: atom number 87 is reached starting at atom
87 63 51 99 63 87 99 51 63 87 99 51 87 63 51 99 31 23 35 19 19 35 23 31
79 47 47 79 43 83 83 43 47 79 79 47 83 43 43 83 23 31 19 35 35 19 31 23
symatm: atom number 88 is reached starting at atom
88 52 52 88 52 88 88 52 65 53 65 53 53 65 53 65 65 53 65 53 53 65 53 65
88 52 52 88 52 88 88 52 58 54 54 58 58 54 54 58 58 54 54 58 58 54 54 58
symatm: atom number 89 is reached starting at atom
89 29 17101 29 89101 17 64 76100 40 76 64 40100 66 46 70 42 42 70 46 66
90 22 22 90 18 94 94 18 56 84 84 56 92 48 48 92 57 61 49 69 69 49 61 57
symatm: atom number 90 is reached starting at atom
90 22 22 90 18 94 94 18 66 46 70 42 42 70 46 66 64 76100 40 76 64 40100
89 29 17101 29 89101 17 57 61 49 69 69 49 61 57 56 84 84 56 92 48 48 92
symatm: atom number 91 is reached starting at atom
91 71 59103 67 95107 55 67 95107 55 91 71 59103 67 95107 55 91 71 59103
91 71 59103 67 95107 55 59103 91 71107 55 67 95 59103 91 71107 55 67 95
symatm: atom number 92 is reached starting at atom
92 48 48 92 56 84 84 56 69 49 61 57 57 61 49 69101 17 29 89 17101 89 29
100 40 64 76 40100 76 64 70 42 66 46 46 66 42 70 94 18 18 94 22 90 90 22
symatm: atom number 93 is reached starting at atom
93 25 13105 33 85 97 21 68 72 96 44 80 60 36104102 10 34 78 6106 82 30
102 10 34 78 6106 82 30 68 72 96 44 80 60 36104 93 25 13105 33 85 97 21
symatm: atom number 94 is reached starting at atom
94 18 18 94 22 90 90 22 70 42 66 46 46 66 42 70100 40 64 76 40100 76 64
101 17 29 89 17101 89 29 69 49 61 57 57 61 49 69 92 48 48 92 56 84 84 56
symatm: atom number 95 is reached starting at atom
95 67 55107 71 91103 59 71 91103 59 95 67 55107103 59 71 91 55107 95 67
103 59 71 91 55107 95 67 71 91103 59 95 67 55107 95 67 55107 71 91103 59
symatm: atom number 96 is reached starting at atom
96 44 68 72 36104 80 60 97 21 33 85 13105 93 25 33 85 97 21 93 25 13105
80 60 36104 68 72 96 44 82 30 6106 34 78102 10 34 78102 10 82 30 6106
symatm: atom number 97 is reached starting at atom
97 21 33 85 13105 93 25 96 44 68 72 36104 80 60 34 78102 10 82 30 6106
82 30 6106 34 78102 10 80 60 36104 68 72 96 44 33 85 97 21 93 25 13105
symatm: atom number 98 is reached starting at atom
98 3 26 74 3 98 74 26 98 3 26 74 3 98 74 26 32 1 24 8 8 24 1 32
81 2 2 81 9 73 73 9 81 2 2 81 9 73 73 9 32 1 24 8 8 24 1 32
symatm: atom number 99 is reached starting at atom
99 51 63 87 51 99 87 63 99 51 63 87 51 99 87 63 35 19 31 23 23 31 19 35
83 43 43 83 47 79 79 47 83 43 43 83 47 79 79 47 35 19 31 23 23 31 19 35
symatm: atom number 100 is reached starting at atom
100 40 64 76 40100 76 64101 17 29 89 17101 89 29 69 49 61 57 57 61 49 69
92 48 48 92 56 84 84 56 94 18 18 94 22 90 90 22 70 42 66 46 46 66 42 70
symatm: atom number 101 is reached starting at atom
101 17 29 89 17101 89 29100 40 64 76 40100 76 64 70 42 66 46 46 66 42 70
94 18 18 94 22 90 90 22 92 48 48 92 56 84 84 56 69 49 61 57 57 61 49 69
symatm: atom number 102 is reached starting at atom
102 10 34 78 6106 82 30102 10 34 78 6106 82 30 68 72 96 44 80 60 36104
93 25 13105 33 85 97 21 93 25 13105 33 85 97 21 68 72 96 44 80 60 36104
symatm: atom number 103 is reached starting at atom
103 59 71 91 55107 95 67103 59 71 91 55107 95 67 71 91103 59 95 67 55107
95 67 55107 71 91103 59 95 67 55107 71 91103 59 71 91103 59 95 67 55107
symatm: atom number 104 is reached starting at atom
104 36 60 80 44 96 72 68105 13 25 93 21 97 85 33105 13 25 93 21 97 85 33
104 36 60 80 44 96 72 68106 6 30 82 10102 78 34106 6 30 82 10102 78 34
symatm: atom number 105 is reached starting at atom
105 13 25 93 21 97 85 33104 36 60 80 44 96 72 68106 6 30 82 10102 78 34
106 6 30 82 10102 78 34104 36 60 80 44 96 72 68105 13 25 93 21 97 85 33
symatm: atom number 106 is reached starting at atom
106 6 30 82 10102 78 34106 6 30 82 10102 78 34104 36 60 80 44 96 72 68
105 13 25 93 21 97 85 33105 13 25 93 21 97 85 33104 36 60 80 44 96 72 68
symatm: atom number 107 is reached starting at atom
107 55 67 95 59103 91 71107 55 67 95 59103 91 71107 55 67 95 59103 91 71
107 55 67 95 59103 91 71107 55 67 95 59103 91 71107 55 67 95 59103 91 71
initro : for itypat= 1, take decay length= 0.8500,
initro : indeed, coreel= 68.0000, nval= 11 and densty= 0.0000E+00.

================================================================================

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

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 108 108 108
ecut(hartree)= 24.000 => boxcut(ratio)= 2.12832

ewald : nr and ng are 3 and 15

ITER STEP NUMBER 1
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1



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