Dear all
Thank you for your help last time, I am facing some problem in running QE7.3
to calculate Bi2Se3.
My input file reads:
&CONTROL
calculation = 'scf'
etot_conv_thr = 5.0000000000d-05
forc_conv_thr = 1.0000000000d-04
outdir = './out/'
prefix = 'Bi2Se3'
pseudo_dir = './pseudo/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
degauss = 1.4699723600d-02
ecutrho = 3.6000000000d+02
ecutwfc = 4.5000000000d+01
ibrav = 0
nat = 5
nosym = .false.
ntyp = 2
occupations = 'smearing'
smearing = 'cold'
noncolin = .true.
lspinorb = .true.
starting_magnetization(1) = 0.0d0
starting_magnetization(2) = 0.0d0
/
&ELECTRONS
conv_thr = 1.0000000000d-09
electron_maxstep = 80
mixing_beta = 4.0000000000d-01
/
ATOMIC_SPECIES
Bi 208.9804 Bi.NC.FR.PBEsol.stringent.UPF
Se 78.96 Se.NC.FR.PBEsol.stringent.UPF
ATOMIC_POSITIONS crystal
Bi 0.3990000000 0.3990000000 0.6970000000
Bi 0.6010000000 0.6010000000 0.3030000000
Se 0.0000000000 -0.0000000000 0.5000000000
Se 0.2060000000 0.2060000000 0.1180000000
Se 0.7940000000 0.7940000000 0.8820000000
K_POINTS automatic
9 9 4 0 0 0
CELL_PARAMETERS angstrom
4.1380010000 0.0000000000 0.0000000000
2.0690010004 3.5836136980 0.0000000000
-2.0689998245 -1.1945374130 9.5466664897
and I submit my job to the supercomputer system using the command
#!/bin/bash
#SBATCH -J qe-test
#SBATCH -N 1
#SBATCH --ntasks-per-node=32
#SBATCH -p hfacnormal01
module purge
module load compiler/devtoolset/7.3.1
module load compiler/intel/2021.3.0
module load mpi/intelmpi/2021.3.0
module load anaconda3/5.2.0
SCRIPTDIR=/public/home/wangzongyi/apprepo/qe/7.3-intelmpi2021
export PATH=$SCRIPTDIR/app/bin:$PATH
export C_INCLUDE_PATH=$SCRIPTDIR/app/include:$C_INCLUDE_PATH
export CPLUS_INCLUDE_PATH=$SCRIPTDIR/app/include:$CPLUS_INCLUDE_PATH
export LD_LIBRARY_PATH=$SCRIPTDIR/app/lib64:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=$SCRIPTDIR/app/lib:$LD_LIBRARY_PATH
export PROGLIST=$SCRIPTDIR/app/bin/pw.x
export PROGLIST=$SCRIPTDIR/app/bin/bands.x
export PROGLIST=$SCRIPTDIR/app/bin/pp.x
mpirun -np 32 pw.x < scf.in > scf.out
However, the output gave me some feedback which reads:
Error in routine angle_rot (1):
problem with the matrix
I am wondering which parameter should I change. Could you please help me?
Thank you very much!
Zongyi Wang
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