<div dir="ltr"><div class="gmail_quote"><div dir="ltr"><div>Dear all,<br><br></div>presently, I am working on the suprecell calculations of MoS2 and as first step, I plotted the band structure of MoS2 with supercell 4X4X1 . The calculations ended with out any error and surprisingly I found unwanted kinks in the band structure obtained from .xmgr file. On the other hand, .ps file was excellent and consistent with other results. Here with I am attaching the plots as well as my input file. Please suggest me for further finding my errors in input <br><div><br>#!/bin/bash<br>NAME=MoS2<br>cat > $<a href="http://NAME.scf.in" target="_blank">NAME.scf.in</a> << EOF<br> &control<br> calculation = 'scf'<br> restart_mode='from_scratch',<br> prefix='$NAME',<br> etot_conv_thr = 5.0D-6 <br> forc_conv_thr = 1.0D-2 <br> tstress = .true.<br> tprnfor = .true.<br> pseudo_dir = '/home/saint/Work/PWSCF/PSEUDO',<br> outdir='./tmp'<br> /<br> &system<br> ibrav= 0,<br> celldm(1) = 6.00273<br> nat = 48<br> ntyp = 2<br> ecutwfc =40.0,ecutrho=480,<br> nbnd = 228<br> /<br> &electrons<br> mixing_beta = 0.7<br> conv_thr = 1.0d-8<br> /<br>CELL_PARAMETERS {alat}<br> 4.000000000000000 0.000000000000000 0.000000000000000 <br> -2.000000000000000 3.464101615137755 0.000000000000000 <br> 0.000000000000000 0.000000000000000 5.036974541241803 <br>ATOMIC_SPECIES<br> Mo 95.96000 Mo.pbe-spn-rrkjus_psl.1.0.0.UPF<br> S 32.06750 S.pbe-n-rrkjus_psl.1.0.0.UPF<br>ATOMIC_POSITIONS {crystal}<br>Mo 0.083333333 0.166666667 0.250000000<br>---<br>----<br>---<br>S 0.166666667 0.333333333 0.152049000<br>K_POINTS automatic <br> 4 4 1 0 0 0<br>EOF<br>/home/saint/Softwares/mpich-3.1.4/MPICH/bin/mpirun -np 44 /home/saint/Softwares/espresso-5.3.0/bin/pw.x < $<a href="http://NAME.scf.in" target="_blank">NAME.scf.in</a> > $NAME.scf.out<br>cat > $<a href="http://NAME.nscf.in" target="_blank">NAME.nscf.in</a> << EOF<br> &control<br> calculation = 'nscf'<br> restart_mode='from_scratch',<br> prefix='$NAME',<br> etot_conv_thr = 5.0D-6 <br> forc_conv_thr = 1.0D-2 <br> tstress = .true.<br> tprnfor = .true.<br> pseudo_dir = '/home/saint/Work/PWSCF/PSEUDO',<br> outdir='./tmp'<br> /<br> &system<br> ibrav= 0,<br> celldm(1) = 6.00273<br> nat = 48<br> ntyp = 2<br> ecutwfc =40.0,ecutrho=480,<br> nbnd = 228<br> /<br> &electrons<br> mixing_beta = 0.7<br> conv_thr = 1.0d-8<br> /<br>CELL_PARAMETERS {alat}<br> 4.000000000000000 0.000000000000000 0.000000000000000 <br> -2.000000000000000 3.464101615137755 0.000000000000000 <br> 0.000000000000000 0.000000000000000 5.036974541241803 <br>ATOMIC_SPECIES<br> Mo 95.96000 Mo.pbe-spn-rrkjus_psl.1.0.0.UPF<br> S 32.06750 S.pbe-n-rrkjus_psl.1.0.0.UPF<br>ATOMIC_POSITIONS {crystal}<br>Mo 0.083333333 0.166666667 0.250000000<br>---<br>----<br>---<br>S 0.166666667 0.333333333 0.152049000<br>K_POINTS crystal_b<br> 4<br> 0.000 0.000 0.000 10 <br> 0.500 0.000 0.000 10 <br> 0.3333 0.3333 0.000 10 <br> 0.000 0.000 0.000 10<br>EOF<br>/home/saint/Softwares/mpich-3.1.4/MPICH/bin/mpirun -np 44 /home/saint/Softwares/espresso-5.3.0/bin/pw.x < $<a href="http://NAME.nscf.in" target="_blank">NAME.nscf.in</a> > $NAME.nscf.out<br><br>cat > $<a href="http://NAME.bands.in" target="_blank">NAME.bands.in</a> << EOF<br>&bands<br> prefix='$NAME'<br> outdir='./tmp'<br> lsym=.true.<br> filband='bands.dat'<br>/<br>EOF<br>/home/saint/Softwares/mpich-3.1.4/MPICH/bin/mpirun -np 44 /home/saint/Softwares/espresso-5.3.0/bin/bands.x < $<a href="http://NAME.bands.in" target="_blank">NAME.bands.in</a> > $NAME.bands.out<br><br></div><div>with best regards<br></div><div>S. Appalakondaiah<br></div><div>Research scholar<br></div><div>SAINT, SKKU,<br></div><div>South Korea<br></div><div><br></div></div>
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