mirror of https://github.com/abinit/abinit.git
265 lines
17 KiB
Plaintext
265 lines
17 KiB
Plaintext
|
|
.Version 10.1.4.5 of ABINIT, released Sep 2024.
|
|
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
|
|
|
|
.Copyright (C) 1998-2025 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 https://docs.abinit.org/theory/acknowledgments for suggested
|
|
acknowledgments of the ABINIT effort.
|
|
For more information, see https://www.abinit.org .
|
|
|
|
.Starting date : Fri 13 Sep 2024.
|
|
- ( at 19h10 )
|
|
|
|
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v4_t99/t99.abi
|
|
- output file -> t99.abo
|
|
- root for input files -> t99i
|
|
- root for output files -> t99o
|
|
|
|
Symmetries : the unit cell is not primitive
|
|
================================================================================
|
|
Values of the parameters that define the memory need of the present run
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 24 mpssoang = 3 mqgrid = 3001
|
|
natom = 20 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 1 nsym = 64 n1xccc = 2501 ntypat = 2
|
|
occopt = 1 xclevel = 1
|
|
- mband = 71 mffmem = 1 mkmem = 1
|
|
mpw = 38 nfft = 1536 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.968 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.043 Mbytes ; DEN or POT disk file : 0.014 Mbytes.
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
------------- Echo of variables that govern the present computation ------------
|
|
--------------------------------------------------------------------------------
|
|
-
|
|
- outvars: echo of selected default values
|
|
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
|
|
-
|
|
- outvars: echo of global parameters not present in the input file
|
|
- max_nthreads = 0
|
|
-
|
|
-outvars: echo values of preprocessed input variables --------
|
|
acell 2.4450000000E+01 2.4450000000E+01 2.4450000000E+01 Bohr
|
|
amu 5.58470000E+01 1.40067400E+01
|
|
chkprim 0
|
|
ecut 1.00000000E+00 Hartree
|
|
- fftalg 512
|
|
istwfk 2
|
|
kptopt 0
|
|
P mkmem 1
|
|
natom 20
|
|
nband 71
|
|
ngfft 8 24 8
|
|
nkpt 1
|
|
nline 1
|
|
nspden 2
|
|
nstep 1
|
|
nsym 64
|
|
ntypat 2
|
|
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000
|
|
prtvol -1
|
|
rprim 3.4500000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 3.4500000000E-01
|
|
spinat 0.0000000000E+00 0.0000000000E+00 5.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 5.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 5.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 5.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 5.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 5.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 -5.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 -5.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 -5.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 -5.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 -5.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 -5.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symafm 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
|
|
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
|
|
1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
|
|
-1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
|
|
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1
|
|
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1
|
|
1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
|
|
1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
|
|
0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0
|
|
0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0
|
|
0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0
|
|
0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0
|
|
0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0
|
|
0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0
|
|
0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0
|
|
0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0
|
|
0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0
|
|
0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0
|
|
0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0
|
|
0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0
|
|
0 0 1 0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0
|
|
0 0 1 0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0
|
|
tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
|
|
0.5000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
|
|
0.5000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
|
|
0.5000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
|
|
0.5000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
|
|
0.5000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
|
|
0.5000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
|
|
0.5000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
|
|
0.5000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
|
|
0.5000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
|
|
0.5000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
|
|
0.5000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
|
|
0.5000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
|
|
0.5000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
|
|
0.5000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
|
|
0.5000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
|
|
0.5000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000
|
|
toldfe 1.00000000E-06 Hartree
|
|
typat 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 4.3127942500E+00 0.0000000000E+00
|
|
0.0000000000E+00 8.6255885000E+00 0.0000000000E+00
|
|
2.2318710244E+00 0.0000000000E+00 2.2318710244E+00
|
|
2.2318710244E+00 4.3127942500E+00 2.2318710244E+00
|
|
2.2318710244E+00 8.6255885000E+00 2.2318710244E+00
|
|
2.2318710244E+00 2.1563971250E+00 0.0000000000E+00
|
|
2.2318710244E+00 6.4691913750E+00 0.0000000000E+00
|
|
2.2318710244E+00 1.0781985625E+01 0.0000000000E+00
|
|
0.0000000000E+00 2.1563971250E+00 2.2318710244E+00
|
|
0.0000000000E+00 6.4691913750E+00 2.2318710244E+00
|
|
0.0000000000E+00 1.0781985625E+01 2.2318710244E+00
|
|
0.0000000000E+00 2.1563971250E+00 0.0000000000E+00
|
|
2.2318710244E+00 4.3127942500E+00 0.0000000000E+00
|
|
2.2318710244E+00 8.6255885000E+00 0.0000000000E+00
|
|
0.0000000000E+00 1.0781985625E+01 0.0000000000E+00
|
|
2.2318710244E+00 2.1563971250E+00 2.2318710244E+00
|
|
0.0000000000E+00 4.3127942500E+00 2.2318710244E+00
|
|
0.0000000000E+00 8.6255885000E+00 2.2318710244E+00
|
|
2.2318710244E+00 1.0781985625E+01 2.2318710244E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 8.1500000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 1.6300000000E+01 0.0000000000E+00
|
|
4.2176250000E+00 0.0000000000E+00 4.2176250000E+00
|
|
4.2176250000E+00 8.1500000000E+00 4.2176250000E+00
|
|
4.2176250000E+00 1.6300000000E+01 4.2176250000E+00
|
|
4.2176250000E+00 4.0750000000E+00 0.0000000000E+00
|
|
4.2176250000E+00 1.2225000000E+01 0.0000000000E+00
|
|
4.2176250000E+00 2.0375000000E+01 0.0000000000E+00
|
|
0.0000000000E+00 4.0750000000E+00 4.2176250000E+00
|
|
0.0000000000E+00 1.2225000000E+01 4.2176250000E+00
|
|
0.0000000000E+00 2.0375000000E+01 4.2176250000E+00
|
|
0.0000000000E+00 4.0750000000E+00 0.0000000000E+00
|
|
4.2176250000E+00 8.1500000000E+00 0.0000000000E+00
|
|
4.2176250000E+00 1.6300000000E+01 0.0000000000E+00
|
|
0.0000000000E+00 2.0375000000E+01 0.0000000000E+00
|
|
4.2176250000E+00 4.0750000000E+00 4.2176250000E+00
|
|
0.0000000000E+00 8.1500000000E+00 4.2176250000E+00
|
|
0.0000000000E+00 1.6300000000E+01 4.2176250000E+00
|
|
4.2176250000E+00 2.0375000000E+01 4.2176250000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 3.3333333333E-01 0.0000000000E+00
|
|
0.0000000000E+00 6.6666666667E-01 0.0000000000E+00
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 3.3333333333E-01 5.0000000000E-01
|
|
5.0000000000E-01 6.6666666667E-01 5.0000000000E-01
|
|
5.0000000000E-01 1.6666666667E-01 0.0000000000E+00
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
5.0000000000E-01 8.3333333333E-01 0.0000000000E+00
|
|
0.0000000000E+00 1.6666666667E-01 5.0000000000E-01
|
|
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
0.0000000000E+00 8.3333333333E-01 5.0000000000E-01
|
|
0.0000000000E+00 1.6666666667E-01 0.0000000000E+00
|
|
5.0000000000E-01 3.3333333333E-01 0.0000000000E+00
|
|
5.0000000000E-01 6.6666666667E-01 0.0000000000E+00
|
|
0.0000000000E+00 8.3333333333E-01 0.0000000000E+00
|
|
5.0000000000E-01 1.6666666667E-01 5.0000000000E-01
|
|
0.0000000000E+00 3.3333333333E-01 5.0000000000E-01
|
|
0.0000000000E+00 6.6666666667E-01 5.0000000000E-01
|
|
5.0000000000E-01 8.3333333333E-01 5.0000000000E-01
|
|
znucl 26.00000 7.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency.
|
|
|
|
abinit : before driver, prtvol=-1, debugging mode => will skip driver
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
abinit : before driver, prtvol=-1, debugging mode => will skip outvars
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
abinit : before driver, prtvol=-1, debugging mode => will skip acknowledgments
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 0.1 wall= 0.1
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 0 WARNINGs and 3 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 0.1 wall= 0.1
|