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.Version 8.7.1 of ABINIT
.(MPI version, prepared for a x86_64_linux_intel14.0 computer)
.Copyright (C) 1998-2017 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 https://www.abinit.org .
.Starting date : Mon 29 Jan 2018.
- ( at 14h30 )
- input file -> /tmp/tmp973Uas/run.abi
- output file -> /tmp/tmp973Uas/run.abo
- root for input files -> /tmp/tmp973Uas/indata/in
- root for output files -> /tmp/tmp973Uas/outdata/out
Symmetries : space group I4_1/a c d (#142); Bravais tI (body-center tetrag.)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 7
lnmax = 7 mgfft = 144 mpssoang = 4 mqgrid = 5580
natom = 96 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 4
occopt = 3 xclevel = 1
- mband = 322 mffmem = 1 mkmem = 3
mpw = 124250 nfft = 2985984 nkpt = 3
================================================================================
P This job should need less than 2732.517 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1831.446 Mbytes ; DEN or POT disk file : 22.783 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 6.94100000E+00 1.38905500E+02 9.12240000E+01
1.59994000E+01
chksymbreak 0
ecut 5.00000000E+01 Hartree
- fftalg 312
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 4.24545837E+01
mem_test 0
P mkmem 3
natom 96
nband 322
ngfft 144 144 144
nkpt 3
nsym 16
ntypat 4
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occopt 3
rprim 2.0125047513E+01 0.0000000000E+00 -6.7513244481E+00
-1.0412578262E+01 1.7221955502E+01 -6.7513244481E+00
0.0000000000E+00 0.0000000000E+00 2.1227291848E+01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 142
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 -0.2500000 0.5000000
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-0.0000000 -0.0000000 -0.0000000 0.2500000 -0.2500000 0.5000000
tolsym 1.00000000E-05
tolvrs 1.00000000E-08
tsmear 3.67493225E-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 2 2 2 2 2 2 2 2 2 2 2 2
3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4
4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4
4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4
wtk 0.25000 0.50000 0.25000
xangst 1.9631143209E-16 -5.6913638422E-16 3.1166469965E-16
2.5698086834E+00 4.5567331696E+00 -3.5726470257E+00
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4.1601597257E+00 6.5684169457E-01 -1.7863235129E+00
2.9402401806E+00 5.2135748642E+00 3.1480730900E+00
1.2020583468E-01 2.9352082794E+00 3.8301760101E+00
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znucl 3.00000 57.00000 40.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency.
abinit : before driver, prtvol=0, debugging mode => will skip driver
== END DATASET(S) ==============================================================
================================================================================
abinit : before driver, prtvol=0, debugging mode => will skip outvars
- Timing analysis has been suppressed with timopt=0
abinit : before driver, prtvol=0, debugging mode => will skip acknowledgments
-
- Proc. 0 individual time (sec): cpu= 0.7 wall= 0.7
================================================================================
Calculation completed.
.Delivered 1 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 0.7 wall= 0.7