The interface between VASP and ATAT
Hi developer and users,
I am a newbie in ATAT. I have some problems when I run the calculation on the queue system. After I submit the job the VASP calculations have only done on the subdirectories 0 (TiS2) and 1 (NbS2) ( the alloy I am calculating is 2D material TixNb1-xS2). Although the VASP calculation hasn’t finished yet, maps keep generating the new structure. After several structures, the calculation cannot keep continuing. I would be grateful if you can help to solve this problem. Here is my input files.
(Lat.in)
3.33561 3.33561 16 90 90 120
1 0 0
0 1 0
0 0 1
0.3333333429999996 0.6666666870000029 0.5000000000000000 Ti, Nb
0.6666666269999979 0.3333333129999971 0.5942935429642449 S
0.6666666269999979 0.3333333129999971 0.4057064860357542 S
(Vasp.wrap)
[INCAR]
ISTART = 0
ICHARG = 1
NCORE = 4
ISIF = 3
NELMIN = 4
NELM = 100
EDIFF = 1E-05
ENCUT = 520
PREC = Accurate
ISMEAR = 1
SIGMA = 0.05
EDIFFG = -1E-03
NSW = 100
IBRION = 2
ISPIN = 2
USEPOT = PAWPBE
DOSTATIC
SUBATOM = s/Nb$/Nb_sv/g
KPPRA = UPDIR:
(queue script)
#!/bin/csh
pe request
#$ -pe mpi_36 36
our Job name
#$ -N test
#$ -S /bin/csh
#$ -q 8870v3.q
#$ -V
#$ -cwd
needs in
$NSLOTS
the number of tasks to be used
$TMPDIR/machines
a valid machiche file to be passed to mpirun
enables $TMPDIR/rsh to catch rsh calls if available
echo "Got $NSLOTS slots."
cat $TMPDIR/machines
################# excutation ################################
maps -2d &
pollmach /opt/atat/bin/runstruct_vasp mpirun -machinefile $TMPDIR/machines -n $NSLOTS