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The atomic positions are specified in alat units for vc-relax. They appear to be in crystal coordinates.
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<div class="">Cheers,</div>
<div class="">Vahid</div>
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<div class="">Vahid Askarpour<br class="">
Department of physics and atmospheric science<br class="">
Dalhousie University<br class="">
Halifax, NS<br class="">
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<div class="">On Nov 17, 2020, at 5:19 AM, Varrick Suezaki <<a href="mailto:vsuez001@ucr.edu" class="">vsuez001@ucr.edu</a>> wrote:</div>
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<span style="font-weight:bold;font-size:12px;" class="">CAUTION:</span> The Sender of this email is not from within Dalhousie.</div>
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<div dir="ltr" class="">Dear PW users,
<div class="">I'm trying to do a band structure calculation for bi2se3, but the resulting band structure does not look like other DFT calculations as it is missing the 0.3eV band gap. I also tried uploading my input file to SeeK-Path and the crystal structure
looked wrong and deformed. Below are my vc-relax and band input files, is there something I'm missing? I'm using v6.5 on a CentOS 8 Vmware workstation (Sorry, new to DFT calculations).</div>
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<div class="">&control<br class="">
calculation = 'vc-relax'<br class="">
prefix='bi2se3rel'<br class="">
restart_mode = 'from_scratch'<br class="">
outdir= '/home/name/QEoutput'<br class="">
pseudo_dir='/home/name/quantum_espresso/q-e-qe-6.5/pseudo'<br class="">
etot_conv_thr = 1e-7<br class="">
forc_conv_thr = 1e-6<br class="">
/<br class="">
&system<br class="">
ibrav = -5, celldm(1) = 18.6947, celldm(4) = 0.9135, nat = 5, ntyp = 3,<br class="">
ecutwfc = 40, ecutrho = 500,<br class="">
rhombohedral = .true.,<br class="">
noncolin=.true.,lspinorb=.true.,starting_magnetization=0.,<br class="">
nbnd=78,<br class="">
vdw_corr = 'grimme-d2'<br class="">
/<br class="">
&electrons<br class="">
conv_thr = 1.0e-9,<br class="">
/<br class="">
&ions<br class="">
/<br class="">
&cell<br class="">
cell_dofree='ibrav'<br class="">
/<br class="">
ATOMIC_SPECIES<br class="">
Bi 208.98 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF<br class="">
Se1 78.96 Se.rel-pbe-dn-rrkjus_psl.1.0.0.UPF<br class="">
Se2 78.96 Se.rel-pbe-dn-rrkjus_psl.1.0.0.UPF<br class="">
<br class="">
ATOMIC_POSITIONS (alat)<br class="">
Bi 0.3973 0.3973 0.3973 0 0 0<br class="">
Bi 0.6027 0.6027 0.6027 0 0 0<br class="">
Se1 0.0000 0.0000 0.0000 0 0 0<br class="">
Se2 0.2079 0.2079 0.2079 0 0 0<br class="">
Se2 0.7821 0.7821 0.7821 0 0 0<br class="">
K_POINTS (automatic)<br class="">
8 8 8 0 0 0<br class="">
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calculation = 'bands'<br class="">
prefix='bi2se3rel'<br class="">
restart_mode = 'from_scratch'<br class="">
wf_collect=.true.,<br class="">
verbosity='high',<br class="">
outdir= '/home/name/QEoutput'<br class="">
pseudo_dir='/home/name/quantum_espresso/q-e-qe-6.5/pseudo'<br class="">
etot_conv_thr = 1e-5<br class="">
forc_conv_thr = 1e-4<br class="">
/<br class="">
&system<br class="">
ibrav = -5, celldm(1) = 18.6947, celldm(4) = 0.9135, nat = 5, ntyp = 3,<br class="">
ecutwfc = 40, ecutrho = 500,<br class="">
rhombohedral = .true.,<br class="">
noncolin=.true.,lspinorb=.true.,starting_magnetization=0.,<br class="">
nbnd=78,<br class="">
vdw_corr = 'grimme-d2'<br class="">
/<br class="">
&electrons<br class="">
conv_thr = 1.0e-8,<br class="">
diago_full_acc=.true.,<br class="">
/<br class="">
ATOMIC_SPECIES<br class="">
Bi 208.98 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF<br class="">
Se1 78.96 Se.rel-pbe-dn-rrkjus_psl.1.0.0.UPF<br class="">
Se2 78.96 Se.rel-pbe-dn-rrkjus_psl.1.0.0.UPF<br class="">
<br class="">
ATOMIC_POSITIONS crystal<br class="">
Bi 0.3973 0.3973 0.3973 0 0 0<br class="">
Bi 0.6027 0.6027 0.6027 0 0 0<br class="">
Se1 1.0000 1.0000 1.0000 0 0 0<br class="">
Se2 0.2079 0.2079 0.2079 0 0 0<br class="">
Se2 0.7821 0.7821 0.7821 0 0 0<br class="">
K_POINTS crystal_b<br class="">
5<br class="">
0.00000 0.00000 0.00000 20 !gG<br class="">
0.50000 0.50000 0.50000 20 !Z<br class="">
0.50000 0.50000 -0.00000 20 !F<br class="">
0.00000 0.00000 0.00000 20 !gG<br class="">
0.00000 0.00000 -0.50000 20 !L1<br class="">
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<div class="">Thank you,</div>
<div class="">Varrick Suezaki</div>
<div class="">Department of Physics and Astronomy</div>
<div class="">University of California, Riverside</div>
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