The atomic positions are specified in alat units for vc-relax. They appear to be in crystal coordinates.
Cheers, Vahid Vahid Askarpour Department of physics and atmospheric science Dalhousie University Halifax, NS On Nov 17, 2020, at 5:19 AM, Varrick Suezaki <vsuez...@ucr.edu<mailto:vsuez...@ucr.edu>> wrote: CAUTION: The Sender of this email is not from within Dalhousie. Dear PW users, 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). &control calculation = 'vc-relax' prefix='bi2se3rel' restart_mode = 'from_scratch' outdir= '/home/name/QEoutput' pseudo_dir='/home/name/quantum_espresso/q-e-qe-6.5/pseudo' etot_conv_thr = 1e-7 forc_conv_thr = 1e-6 / &system ibrav = -5, celldm(1) = 18.6947, celldm(4) = 0.9135, nat = 5, ntyp = 3, ecutwfc = 40, ecutrho = 500, rhombohedral = .true., noncolin=.true.,lspinorb=.true.,starting_magnetization=0., nbnd=78, vdw_corr = 'grimme-d2' / &electrons conv_thr = 1.0e-9, / &ions / &cell cell_dofree='ibrav' / ATOMIC_SPECIES Bi 208.98 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Se1 78.96 Se.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Se2 78.96 Se.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS (alat) Bi 0.3973 0.3973 0.3973 0 0 0 Bi 0.6027 0.6027 0.6027 0 0 0 Se1 0.0000 0.0000 0.0000 0 0 0 Se2 0.2079 0.2079 0.2079 0 0 0 Se2 0.7821 0.7821 0.7821 0 0 0 K_POINTS (automatic) 8 8 8 0 0 0 &control calculation = 'bands' prefix='bi2se3rel' restart_mode = 'from_scratch' wf_collect=.true., verbosity='high', outdir= '/home/name/QEoutput' pseudo_dir='/home/name/quantum_espresso/q-e-qe-6.5/pseudo' etot_conv_thr = 1e-5 forc_conv_thr = 1e-4 / &system ibrav = -5, celldm(1) = 18.6947, celldm(4) = 0.9135, nat = 5, ntyp = 3, ecutwfc = 40, ecutrho = 500, rhombohedral = .true., noncolin=.true.,lspinorb=.true.,starting_magnetization=0., nbnd=78, vdw_corr = 'grimme-d2' / &electrons conv_thr = 1.0e-8, diago_full_acc=.true., / ATOMIC_SPECIES Bi 208.98 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Se1 78.96 Se.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Se2 78.96 Se.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal Bi 0.3973 0.3973 0.3973 0 0 0 Bi 0.6027 0.6027 0.6027 0 0 0 Se1 1.0000 1.0000 1.0000 0 0 0 Se2 0.2079 0.2079 0.2079 0 0 0 Se2 0.7821 0.7821 0.7821 0 0 0 K_POINTS crystal_b 5 0.00000 0.00000 0.00000 20 !gG 0.50000 0.50000 0.50000 20 !Z 0.50000 0.50000 -0.00000 20 !F 0.00000 0.00000 0.00000 20 !gG 0.00000 0.00000 -0.50000 20 !L1 Thank you, Varrick Suezaki Department of Physics and Astronomy University of California, Riverside _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users
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