[QE-users] Problem with the matrix

[wangzongyi at mail.ustc.edu.cn]

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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