mirror of https://github.com/abinit/abinit.git
103 lines
4.9 KiB
Plaintext
103 lines
4.9 KiB
Plaintext
|
|
.Version 8.8.0 of ABINIT
|
|
.(MPI version, prepared for a x86_64_linux_gnu4.8 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 : Thu 12 Apr 2018.
|
|
- ( at 10h39 )
|
|
|
|
- input file -> t03.in
|
|
- output file -> t03.out
|
|
- root for input files -> t03i
|
|
- root for output files -> t03o
|
|
|
|
|
|
Symmetries : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need of the present run
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 72 mpssoang = 2 mqgrid = 3295
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 9 mffmem = 1 mkmem = 1
|
|
mpw = 9403 nfft = 373248 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 115.917 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 1.293 Mbytes ; DEN or POT disk file : 2.850 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 1.8897261329E+01 1.8897261329E+01 1.8897261329E+01 Bohr
|
|
amu 3.99480000E+01
|
|
ecut 1.50000000E+01 Hartree
|
|
- fftalg 312
|
|
irdvdw 1
|
|
istwfk 2
|
|
ixc -102130
|
|
kptrlatt 1 0 0 0 1 0 0 0 1
|
|
kptrlen 1.88972613E+04
|
|
P mkmem 1
|
|
natom 2
|
|
nband 9
|
|
ngfft 72 72 72
|
|
nkpt 1
|
|
nstep 50
|
|
nsym 16
|
|
ntypat 1
|
|
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 0.000000
|
|
prtden 0
|
|
prteig 0
|
|
prtwf 0
|
|
spgroup 123
|
|
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 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
|
|
toldfe 1.00000000E-06 Hartree
|
|
typat 1 1
|
|
vdw_xc 1
|
|
xangst -7.9376581288E-01 0.0000000000E+00 0.0000000000E+00
|
|
7.9376581288E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart -1.5000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.5000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
xred -7.9376581289E-02 0.0000000000E+00 0.0000000000E+00
|
|
7.9376581289E-02 0.0000000000E+00 0.0000000000E+00
|
|
znucl 18.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- nproc = 1
|
|
|