Hi, Maxim
Try to use a hybrid functional by means of input_dft parameter. See test-suite
directory.
13.10.2019, 20:00, "Maxim Arsentev" <arsen...@isc.nw.ru>:
> Dear Quantum ESPRESSO users and developers,
>
> When running this input I have band gap ~3.9 eV, which is much lower than
> experimental one (5.9 eV):
>
> Thank you
>
> Maxim Arsent'ev, Ph.D. (Chemistry)
> Laboratory of research of nanostructures
> Institute of Silicate Chemistry of RAS
>
> &control
> prefix='TiS3',
> calculation = 'scf',
> restart_mode = 'from_scratch'
> outdir = '/home/mxm2/Documents/internal_and_full_opt/temp'
> pseudo_dir = '/home/mxm2/Documents/internal_and_full_opt/temp'
> !forc_conv_thr = 1.0d-3 ,
> !forc_conv_thr = 1.0d-2 ,
> nstep = 99,
> etot_conv_thr = 1.0d-4 ,
> !etot_conv_thr = 2.0d-10 ,
> /
> &system
> ibrav= 0, nat= 160, ntyp= 4,
> celldm(1)=1.889726,
> ecutwfc = 39.0, ecutrho = 300,
> occupations ='smearing', smearing ='gaussian',
> degauss=0.02,
> !input_dft = 'vdW-DF',
> /
> &electrons
> conv_thr = 1e-6,
> mixing_beta=0.3,
> electron_maxstep=500
> /
> ATOMIC_SPECIES
> Ba 137.3270 Ba.pbe-spn-rrkjus_psl.0.2.3.UPF
> Sr 87.6200 Sr.pbe-spn-rrkjus_psl.0.2.3.UPF
> O 15.9994 O.pbe-n-rrkjus_psl.0.1.UPF
> B 10.8110 B.pbe-n-rrkjus_psl.0.1.UPF
> ATOMIC_POSITIONS crystal
> Ba 0.964420000 0.122850000 0.096370000
> Ba 0.035580000 0.877150000 0.903630000
> Ba 0.035580000 0.122850000 0.403630000
> Ba 0.964420000 0.877150000 0.596370000
> Ba 0.464420000 0.622850000 0.096370000
> Ba 0.535580000 0.377150000 0.903630000
> Ba 0.535580000 0.622850000 0.403630000
> Ba 0.464420000 0.377150000 0.596370000
> Ba 0.144550000 0.434770000 0.096880000
> Ba 0.855450000 0.565230000 0.903120000
> Ba 0.855450000 0.434770000 0.403120000
> Ba 0.144550000 0.565230000 0.596880000
> Ba 0.644550000 0.934770000 0.096880000
> Ba 0.355450000 0.065230000 0.903120000
> Ba 0.355450000 0.934770000 0.403120000
> Ba 0.644550000 0.065230000 0.596880000
> Sr 0.780500000 0.417580000 0.109420000
> Sr 0.219500000 0.582420000 0.890580000
> Sr 0.219500000 0.417580000 0.390580000
> Sr 0.780500000 0.582420000 0.609420000
> Sr 0.280500000 0.917580000 0.109420000
> Sr 0.719500000 0.082420000 0.890580000
> Sr 0.719500000 0.917580000 0.390580000
> Sr 0.280500000 0.082420000 0.609420000
> Sr 0.053000000 0.246420000 0.890770000
> Sr 0.947000000 0.753580000 0.109230000
> Sr 0.947000000 0.246420000 0.609230000
> Sr 0.053000000 0.753580000 0.390770000
> Sr 0.553000000 0.746420000 0.890770000
> Sr 0.447000000 0.253580000 0.109230000
> Sr 0.447000000 0.746420000 0.609230000
> Sr 0.553000000 0.253580000 0.390770000
> Sr 0.743200000 0.185090000 0.249030000
> Sr 0.256800000 0.814910000 0.750970000
> Sr 0.256800000 0.185090000 0.250970000
> Sr 0.743200000 0.814910000 0.749030000
> Sr 0.243200000 0.685090000 0.249030000
> Sr 0.756800000 0.314910000 0.750970000
> Sr 0.756800000 0.685090000 0.250970000
> Sr 0.243200000 0.314910000 0.749030000
> O 0.930400000 0.365200000 1.024600000
> O 0.069600000 0.634800000 -0.024600000
> O 0.069600000 0.365200000 0.475400000
> O 0.930400000 0.634800000 0.524600000
> O 0.430400000 0.865200000 1.024600000
> O 0.569600000 0.134800000 -0.024600000
> O 0.569600000 0.865200000 0.475400000
> O 0.430400000 0.134800000 0.524600000
> O 0.869100000 0.217500000 0.924400000
> O 0.130900000 0.782500000 0.075600000
> O 0.130900000 0.217500000 0.575600000
> O 0.869100000 0.782500000 0.424400000
> O 0.369100000 0.717500000 0.924400000
> O 0.630900000 0.282500000 0.075600000
> O 0.630900000 0.717500000 0.575600000
> O 0.369100000 0.282500000 0.424400000
> O 0.872600000 0.935200000 1.014300000
> O 0.127400000 0.064800000 -0.014300000
> O 0.127400000 0.935200000 0.485700000
> O 0.872600000 0.064800000 0.514300000
> O 0.372600000 0.435200000 1.014300000
> O 0.627400000 0.564800000 -0.014300000
> O 0.627400000 0.435200000 0.485700000
> O 0.372600000 0.564800000 0.514300000
> O 0.845500000 0.776700000 0.926500000
> O 0.154500000 0.223300000 0.073500000
> O 0.154500000 0.776700000 0.573500000
> O 0.845500000 0.223300000 0.426500000
> O 0.345500000 0.276700000 0.926500000
> O 0.654500000 0.723300000 0.073500000
> O 0.654500000 0.276700000 0.573500000
> O 0.345500000 0.723300000 0.426500000
> O 1.135100000 0.156500000 0.778500000
> O 0.864900000 0.843500000 0.221500000
> O 0.864900000 0.156500000 0.721500000
> O 1.135100000 0.843500000 0.278500000
> O 0.635100000 0.656500000 0.778500000
> O 0.364900000 0.343500000 0.221500000
> O 0.364900000 0.656500000 0.721500000
> O 0.635100000 0.343500000 0.278500000
> O 0.753800000 0.372000000 0.920700000
> O 0.246200000 0.628000000 0.079300000
> O 0.246200000 0.372000000 0.579300000
> O 0.753800000 0.628000000 0.420700000
> O 0.253800000 0.872000000 0.920700000
> O 0.746200000 0.128000000 0.079300000
> O 0.746200000 0.872000000 0.579300000
> O 0.253800000 0.128000000 0.420700000
> O 1.161900000 -0.009100000 0.713200000
> O 0.838100000 1.009100000 0.286800000
> O 0.838100000 -0.009100000 0.786800000
> O 1.161900000 1.009100000 0.213200000
> O 0.661900000 0.490900000 0.713200000
> O 0.338100000 0.509100000 0.286800000
> O 0.338100000 0.490900000 0.786800000
> O 0.661900000 0.509100000 0.213200000
> O 0.562100000 1.096400000 0.203300000
> O 0.437900000 -0.096400000 0.796700000
> O 0.437900000 1.096400000 0.296700000
> O 0.562100000 -0.096400000 0.703300000
> O 0.062100000 0.596400000 0.203300000
> O 0.937900000 0.403600000 0.796700000
> O -0.062100000 0.596400000 0.296700000
> O 1.062100000 0.403600000 0.703300000
> O 0.689500000 0.892900000 0.919000000
> O 0.310500000 0.107100000 0.081000000
> O 0.310500000 0.892900000 0.581000000
> O 0.689500000 0.107100000 0.419000000
> O 0.189500000 0.392900000 0.919000000
> O 0.810500000 0.607100000 0.081000000
> O 0.810500000 0.392900000 0.581000000
> O 0.189500000 0.607100000 0.419000000
> O 1.000000000 0.018000000 0.750000000
> O 1.000000000 0.982000000 0.250000000
> O 0.500000000 0.518000000 0.750000000
> O 0.500000000 0.482000000 0.250000000
> O -0.096000000 0.281000000 0.230200000
> O 1.096000000 0.719000000 0.769800000
> O 0.096000000 0.281000000 0.269800000
> O 0.904000000 0.719000000 0.730200000
> O 0.404000000 0.781000000 0.230200000
> O 0.596000000 0.219000000 0.769800000
> O 0.596000000 0.781000000 0.269800000
> O 0.404000000 0.219000000 0.730200000
> O 0.046000000 0.440000000 0.250000000
> O 0.954000000 0.560000000 0.750000000
> O 0.546000000 0.940000000 0.250000000
> O 0.454000000 0.060000000 0.750000000
> B 0.854000000 0.320000000 0.957000000
> B 0.146000000 0.680000000 0.043000000
> B 0.146000000 0.320000000 0.543000000
> B 0.854000000 0.680000000 0.457000000
> B 0.354000000 0.820000000 0.957000000
> B 0.646000000 0.180000000 0.043000000
> B 0.646000000 0.820000000 0.543000000
> B 0.354000000 0.180000000 0.457000000
> B 1.108000000 0.064000000 0.750000000
> B 0.892000000 0.936000000 0.250000000
> B 0.892000000 0.064000000 0.750000000
> B 1.108000000 0.936000000 0.250000000
> B 0.608000000 0.564000000 0.750000000
> B 0.392000000 0.436000000 0.250000000
> B 0.392000000 0.564000000 0.750000000
> B 0.608000000 0.436000000 0.250000000
> B 0.500000000 1.051000000 0.250000000
> B 0.500000000 -0.051000000 0.750000000
> B 0.000000000 0.551000000 0.250000000
> B 1.000000000 0.449000000 0.750000000
> B 0.000000000 0.337000000 0.250000000
> B 1.000000000 0.663000000 0.750000000
> B 0.500000000 0.837000000 0.250000000
> B 0.500000000 0.163000000 0.750000000
> B 0.810000000 0.868000000 0.957000000
> B 0.190000000 0.132000000 0.043000000
> B 0.190000000 0.868000000 0.543000000
> B 0.810000000 0.132000000 0.457000000
> B 0.310000000 0.368000000 0.957000000
> B 0.690000000 0.632000000 0.043000000
> B 0.690000000 0.368000000 0.543000000
> B 0.310000000 0.632000000 0.457000000
> CELL_PARAMETERS (alat)
> 12.4764000000 0.0000000000 0.0000000000
> 0.0000000000 12.5296000000 0.0000000000
> -3.7722190822 0.0000000000 14.4430128244
> K_POINTS {automatic}
> 1 1 1 0 0 0
> ,
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users@lists.quantum-espresso.org
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--
Best regards,
Dr. Andrey Chibisov, Ph.D.
Senior Researcher,
Laboratory of Numerical Methods in Mathematical Physics,
Computing Center of the Russian Academy of Sciences.
Khabarovsk, Russia
Web page: https://www.researchgate.net/profile/A_Chibisov
https://www.linkedin.com/in/andrey-chibisov-98625355/
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
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