[QE-users] low band gap for heavy element containing compound
Maxim Arsentev
arsentev at isc.nw.ru
Sat Oct 12 22:58:59 CEST 2019
DearQuantum ESPRESSOusersand 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
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