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</style><div class="default-font-1722522990745" dir="ltr"><p style="font-size:14px;">Dear all</p><p style="font-size:14px;"> Thank you for your help last time, I am facing some problem in running QE7.3 to calculate Bi2Se3.</p><p style="font-size:14px;"> My input file reads:</p><p style="font-size:14px;"><br></p><p style="font-size:14px;"><strong>&CONTROL</strong></p><p style="font-size:14px;"><strong> calculation = 'scf'</strong></p><p style="font-size:14px;"><strong> etot_conv_thr = 5.0000000000d-05</strong></p><p style="font-size:14px;"><strong> forc_conv_thr = 1.0000000000d-04</strong></p><p style="font-size:14px;"><strong> outdir = './out/'</strong></p><p style="font-size:14px;"><strong> prefix = 'Bi2Se3'</strong></p><p style="font-size:14px;"><strong> pseudo_dir = './pseudo/'</strong></p><p style="font-size:14px;"><strong> tprnfor = .true.</strong></p><p style="font-size:14px;"><strong> tstress = .true.</strong></p><p style="font-size:14px;"><strong> verbosity = 'high'</strong></p><p style="font-size:14px;"><strong>/</strong></p><p style="font-size:14px;"><strong>&SYSTEM</strong></p><p style="font-size:14px;"><strong> degauss = 1.4699723600d-02</strong></p><p style="font-size:14px;"><strong> ecutrho = 3.6000000000d+02</strong></p><p style="font-size:14px;"><strong> ecutwfc = 4.5000000000d+01</strong></p><p style="font-size:14px;"><strong> ibrav = 0</strong></p><p style="font-size:14px;"><strong> nat = 5</strong></p><p style="font-size:14px;"><strong> nosym = .false.</strong></p><p style="font-size:14px;"><strong> ntyp = 2</strong></p><p style="font-size:14px;"><strong> occupations = 'smearing'</strong></p><p style="font-size:14px;"><strong> smearing = 'cold'</strong></p><p style="font-size:14px;"><strong> noncolin = .true.</strong></p><p style="font-size:14px;"><strong> lspinorb = .true.</strong></p><p style="font-size:14px;"><strong> starting_magnetization(1) = 0.0d0</strong></p><p style="font-size:14px;"><strong> starting_magnetization(2) = 0.0d0</strong></p><p style="font-size:14px;"><strong>/</strong></p><p style="font-size:14px;"><strong>&ELECTRONS</strong></p><p style="font-size:14px;"><strong> conv_thr = 1.0000000000d-09</strong></p><p style="font-size:14px;"><strong> electron_maxstep = 80</strong></p><p style="font-size:14px;"><strong> mixing_beta = 4.0000000000d-01</strong></p><p style="font-size:14px;"><strong>/</strong></p><p style="font-size:14px;"><strong>ATOMIC_SPECIES</strong></p><p style="font-size:14px;"><strong>Bi 208.9804 Bi.NC.FR.PBEsol.stringent.UPF</strong></p><p style="font-size:14px;"><strong>Se 78.96 Se.NC.FR.PBEsol.stringent.UPF</strong></p><p style="font-size:14px;"><strong>ATOMIC_POSITIONS crystal</strong></p><p style="font-size:14px;"><strong>Bi 0.3990000000 0.3990000000 0.6970000000 </strong></p><p style="font-size:14px;"><strong>Bi 0.6010000000 0.6010000000 0.3030000000 </strong></p><p style="font-size:14px;"><strong>Se 0.0000000000 -0.0000000000 0.5000000000 </strong></p><p style="font-size:14px;"><strong>Se 0.2060000000 0.2060000000 0.1180000000 </strong></p><p style="font-size:14px;"><strong>Se 0.7940000000 0.7940000000 0.8820000000 </strong></p><p style="font-size:14px;"><strong>K_POINTS automatic</strong></p><p style="font-size:14px;"><strong>9 9 4 0 0 0</strong></p><p style="font-size:14px;"><strong>CELL_PARAMETERS angstrom</strong></p><p style="font-size:14px;"><strong> 4.1380010000 0.0000000000 0.0000000000</strong></p><p style="font-size:14px;"><strong> 2.0690010004 3.5836136980 0.0000000000</strong></p><p style="font-size:14px;"><strong> -2.0689998245 -1.1945374130 9.5466664897</strong></p><p style="font-size:14px;"><br></p><p style="font-size:14px;">and I submit my job to the supercomputer system using the command </p><p style="font-size:14px;"><br></p><p style="font-size:14px;"><span style="text-wrap:nowrap;"><strong>#!/bin/bash</strong></span></p><p><strong><span style="text-wrap:nowrap;">#SBATCH -J qe-test</span><br></strong></p><p><strong><span style="text-wrap:nowrap;">#SBATCH -N 1</span><br></strong></p><p><strong><span style="text-wrap:nowrap;">#SBATCH --ntasks-per-node=32</span><br></strong></p><p><strong><span style="text-wrap:nowrap;">#SBATCH -p hfacnormal01</span><br></strong></p><p><strong><span style="text-wrap:nowrap;">module purge</span><br></strong></p><p><strong><span style="text-wrap:nowrap;">module load compiler/devtoolset/7.3.1</span><br></strong></p><p><strong><span style="text-wrap:nowrap;">module load compiler/intel/2021.3.0</span><br></strong></p><p><strong><span style="text-wrap:nowrap;">module load mpi/intelmpi/2021.3.0</span><br></strong></p><p><strong><span style="text-wrap:nowrap;">module load anaconda3/5.2.0</span><br></strong></p><p><strong><span style="text-wrap:nowrap;">SCRIPTDIR=/public/home/wangzongyi/apprepo/qe/7.3-intelmpi2021</span><br></strong></p><p><strong><span style="text-wrap:nowrap;">export PATH=$SCRIPTDIR/app/bin:$PATH</span><br></strong></p><p><strong><span style="text-wrap:nowrap;">export C_INCLUDE_PATH=$SCRIPTDIR/app/include:$C_INCLUDE_PATH</span><br></strong></p><p><strong><span style="text-wrap:nowrap;">export CPLUS_INCLUDE_PATH=$SCRIPTDIR/app/include:$CPLUS_INCLUDE_PATH</span><br></strong></p><p><strong><span style="text-wrap:nowrap;">export LD_LIBRARY_PATH=$SCRIPTDIR/app/lib64:$LD_LIBRARY_PATH</span><br></strong></p><p><strong><span style="text-wrap:nowrap;">export LD_LIBRARY_PATH=$SCRIPTDIR/app/lib:$LD_LIBRARY_PATH</span><br></strong></p><p><strong><span style="text-wrap:nowrap;">export PROGLIST=$SCRIPTDIR/app/bin/pw.x</span><br></strong></p><p><strong><span style="text-wrap:nowrap;">export PROGLIST=$SCRIPTDIR/app/bin/bands.x</span><br></strong></p><p><strong><span style="text-wrap:nowrap;">export PROGLIST=$SCRIPTDIR/app/bin/pp.x</span><br></strong></p><p><strong><span style="text-wrap:nowrap;">mpirun -np 32 pw.x < scf.in > scf.out</span></strong><span style="text-wrap:nowrap;"></span><br></p><p><span style="text-wrap:nowrap;"><br></span></p><p><span style="text-wrap:nowrap;">However, the output gave me some feedback which reads:</span></p><p><span style="text-wrap:nowrap;"><br></span></p><p><span style="text-wrap:nowrap;"></span></p><p><strong>Error in routine angle_rot (1):</strong></p><p><strong> problem with the matrix</strong></p><p><span style="text-wrap:nowrap;"><br></span><br></p><p>I am wondering which parameter should I change. Could you please help me?</p><p><br></p><p>Thank you very much!</p><p><br></p><p>Zongyi Wang</p><p style="font-size:14px;"><br></p></div>