Dear all,
i am new to the ATAT method, and i am trying to run a cluster expansion of the Fe-Al system.
I have created a run.sh script for the calculation:
#!/bin/bash
#
#SBATCH -J FeAl_bcc
#SBATCH -N 2
#SBATCH --ntasks-per-node=48
#SBATCH --ntasks-per-core=1
#SBATCH -p mem_0096
#SBATCH --qos mem_0096
module purge
module load intel/19.0.5 intel-mpi/2019.5 intel-mkl/2019.5 wannier90/2.1.0 vasp/5.4.4
export PATH="/home/fs71009/asakic_MOTIF/bin/":$PATH
cat << EOF >vasp.wrap
[INCAR]
PREC = high
ISMEAR = 1
SIGMA = 0.1
ISPIN=2
MAGMOM = ?????
NSW=41
IBRION = 2
ISIF = 3
KPPRA = 1000
USEPOT = PAWPBE
DOSTATIC
EOF
cat << EOF >~/.ezvasp.rc
#!/bin/csh
set VASPCMD="mpirun -np 96 vasp_std"
#enter the directories containing the pseudopotentials here
set POTLDA=""
set POTGGA=""
set POTPAWLDA=""
set POTPAWGGA=""
set POTPAWPBE="/opt/sw/vsc4/VSC/x86_64/generic/vasp/Potentials/PBE/potpaw_PBE.54/"
EOF
maps -d &
pollmach runstruct_vasp
My question is:
What is the best way to define the magnetic moment of Fe (2.2 M-BM-5B) for each automatically generated structure and how can I implement this in the above run.sh script? I know the magnetic moment can be specified either with MAGMOM or with MAGATOM (in POSCAR).
I am very grateful for every help!