The interface between VASP and ATAT

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

I’m not sure that I have solved my problem yet. In my case, I controlled the maps -2d & command. After maps generated 2 or 3 structures, I used "touch stop" command to stop maps then only kept pollmach command then after DFT calculations finished I turned on maps again. I hope that this guide can help you.