ABINIT Discussion Forums

This is t4x file.

t41.in
t41.out
t4xi
t4xo
t4x
psps_for_tests/HGH/38sr.10.hgh
psps_for_tests/HGH/22ti.12.hgh
psps_for_tests/HGH/8o.6.hgh


This is input file.

spgroup 221
pspso 2

tsmear 0.01

acell 3*3.86
rprim 0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0


ecutsm 0.5

ntypat 3
znucl 38 22 08

natom 5
typat 1 2 3 3 3
xred
0.5 0.5 0.5
0.0 0.0 0.0
0.0 0.0 0.5
0.0 0.5 0.0
0.5 0.0 0.0

ecut 30.0

kpt 6 6 2


This is output file.

.Version 5.6.4 of ABINIT
.(sequential version, prepared for a i686_mingw32_gcc4.4 computer)

.Copyright (C) 1998-2008 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 5 Apr 2010.

- input file -> t41.in
- output file -> t41.outA
- root for input files -> t4xi
- root for output files -> t4xo


Symmetries : the space group has not been recognized
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 xclevel = 1
lmnmax = 5 lnmax = 5 mband = 21 mffmem = 1
P mgfft = 15 mkmem = 1 mpssoang= 3 mpw = 79
mqgrid = 3001 natom = 5 nfft = 3375 nkpt = 1
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 0 ntypat = 3 occopt = 1
================================================================================
P This job should need less than 2.123 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.027 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================

-outvars: echo values of preprocessed input variables --------
acell 3.8600000000E+00 3.8600000000E+00 3.8600000000E+00 Bohr
amu 8.76200000E+01 4.78800000E+01 1.59994000E+01
ecut 3.00000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
kpt 6.00000000E+00 6.00000000E+00 2.00000000E+00
P mkmem 1
natom 5
nband 21
ngfft 15 15 15
nkpt 1
nsym 48
ntypat 3
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 0.000000
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0
-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 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 0 1 0 1 0 -1 0 0 1 0 0 0 -1 0 0 0 -1
0 -1 0 -1 0 0 0 0 -1 0 1 0 0 0 -1 -1 0 0
0 1 0 -1 0 0 0 0 1 1 0 0 0 0 -1 0 1 0
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 1 0 0 0 0 1 0 -1 0
0 0 -1 0 -1 0 -1 0 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
-1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
-1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0
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 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 0 -1 0 -1 0 1 0 0 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 0 0 1 1 0 0
0 -1 0 1 0 0 0 0 -1 -1 0 0 0 0 1 0 -1 0
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 -1 0 0 0 0 -1 0 1 0
0 0 1 0 1 0 1 0 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
1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0
tsmear 1.00000000E-02 Hartree
typat 1 2 3 3 3
xangst 1.0213120126E+00 1.0213120126E+00 1.0213120126E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.1065600629E-01 5.1065600629E-01 0.0000000000E+00
5.1065600629E-01 0.0000000000E+00 5.1065600629E-01
0.0000000000E+00 5.1065600629E-01 5.1065600629E-01
xcart 1.9300000000E+00 1.9300000000E+00 1.9300000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9.6500000000E-01 9.6500000000E-01 0.0000000000E+00
9.6500000000E-01 0.0000000000E+00 9.6500000000E-01
0.0000000000E+00 9.6500000000E-01 9.6500000000E-01
xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
znucl 38.00000 22.00000 8.00000

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

chkinp: Checking input parameters for consistency.

chkinp: ERROR -
For k point number 1 the reduced coordinates
generated by the input variables kpt and kptnrm are
6.00000000000000E+00 6.00000000000000E+00 2.00000000000000E+00
while they must be between -1.0_dp and 1.0_dp (included).
Action : check kpt and kptnrm in the input file.

kpt 6 6 2

is the wrong syntax. Please read the basic tutorials again for the use of kptopt, ngkpt, and eventually kpt, wtk etc.. (normally not).

Matthieu