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<p><span class="il" style="color: rgb(34, 34, 34); font-family:
Arial, Helvetica, sans-serif; font-size: small; font-style:
normal; font-variant-ligatures: normal; font-variant-caps:
normal; font-weight: 400; letter-spacing: normal; orphans: 2;
text-align: start; text-indent: 0px; text-transform: none;
white-space: normal; widows: 2; word-spacing: 0px;
-webkit-text-stroke-width: 0px; background-color: rgb(255, 255,
255); text-decoration-style: initial; text-decoration-color:
initial;">Dear</span><span style="color: rgb(34, 34, 34);
font-family: Arial, Helvetica, sans-serif; font-size: small;
font-style: normal; font-variant-ligatures: normal;
font-variant-caps: normal; font-weight: 400; letter-spacing:
normal; orphans: 2; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows: 2;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
background-color: rgb(255, 255, 255); text-decoration-style:
initial; text-decoration-color: initial; display: inline
!important; float: none;"><span> </span>Quantum ESPRESSO<span> </span></span><span
class="il" style="color: rgb(34, 34, 34); font-family: Arial,
Helvetica, sans-serif; font-size: small; font-style: normal;
font-variant-ligatures: normal; font-variant-caps: normal;
font-weight: 400; letter-spacing: normal; orphans: 2;
text-align: start; text-indent: 0px; text-transform: none;
white-space: normal; widows: 2; word-spacing: 0px;
-webkit-text-stroke-width: 0px; background-color: rgb(255, 255,
255); text-decoration-style: initial; text-decoration-color:
initial;">users</span><span style="color: rgb(34, 34, 34);
font-family: Arial, Helvetica, sans-serif; font-size: small;
font-style: normal; font-variant-ligatures: normal;
font-variant-caps: normal; font-weight: 400; letter-spacing:
normal; orphans: 2; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows: 2;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
background-color: rgb(255, 255, 255); text-decoration-style:
initial; text-decoration-color: initial; display: inline
!important; float: none;"><span> </span>and developers,</span><br
style="color: rgb(34, 34, 34); font-family: Arial, Helvetica,
sans-serif; font-size: small; font-style: normal;
font-variant-ligatures: normal; font-variant-caps: normal;
font-weight: 400; letter-spacing: normal; orphans: 2;
text-align: start; text-indent: 0px; text-transform: none;
white-space: normal; widows: 2; word-spacing: 0px;
-webkit-text-stroke-width: 0px; background-color: rgb(255, 255,
255); text-decoration-style: initial; text-decoration-color:
initial;">
<br style="color: rgb(34, 34, 34); font-family: Arial, Helvetica,
sans-serif; font-size: small; font-style: normal;
font-variant-ligatures: normal; font-variant-caps: normal;
font-weight: 400; letter-spacing: normal; orphans: 2;
text-align: start; text-indent: 0px; text-transform: none;
white-space: normal; widows: 2; word-spacing: 0px;
-webkit-text-stroke-width: 0px; background-color: rgb(255, 255,
255); text-decoration-style: initial; text-decoration-color:
initial;">
<span style="color: rgb(34, 34, 34); font-family: Arial,
Helvetica, sans-serif; font-size: small; font-style: normal;
font-variant-ligatures: normal; font-variant-caps: normal;
font-weight: 400; letter-spacing: normal; orphans: 2;
text-align: start; text-indent: 0px; text-transform: none;
white-space: normal; widows: 2; word-spacing: 0px;
-webkit-text-stroke-width: 0px; background-color: rgb(255, 255,
255); text-decoration-style: initial; text-decoration-color:
initial; display: inline !important; float: none;">When running
this input I have band gap ~3.9 eV, which is much lower than
experimental one (5.9 eV):</span></p>
<p><span style="color: rgb(34, 34, 34); font-family: Arial,
Helvetica, sans-serif; font-size: small; font-style: normal;
font-variant-ligatures: normal; font-variant-caps: normal;
font-weight: 400; letter-spacing: normal; orphans: 2;
text-align: start; text-indent: 0px; text-transform: none;
white-space: normal; widows: 2; word-spacing: 0px;
-webkit-text-stroke-width: 0px; background-color: rgb(255, 255,
255); text-decoration-style: initial; text-decoration-color:
initial; display: inline !important; float: none;"></span><span
style="color: rgb(34, 34, 34); font-family: Arial, Helvetica,
sans-serif; font-size: small; font-style: normal;
font-variant-ligatures: normal; font-variant-caps: normal;
font-weight: 400; letter-spacing: normal; orphans: 2;
text-align: start; text-indent: 0px; text-transform: none;
white-space: normal; widows: 2; word-spacing: 0px;
-webkit-text-stroke-width: 0px; background-color: rgb(255, 255,
255); text-decoration-style: initial; text-decoration-color:
initial; display: inline !important; float: none;"></span><span
style="color: rgb(34, 34, 34); font-family: Arial, Helvetica,
sans-serif; font-size: small; font-style: normal;
font-variant-ligatures: normal; font-variant-caps: normal;
font-weight: 400; letter-spacing: normal; orphans: 2;
text-align: start; text-indent: 0px; text-transform: none;
white-space: normal; widows: 2; word-spacing: 0px;
-webkit-text-stroke-width: 0px; background-color: rgb(255, 255,
255); text-decoration-style: initial; text-decoration-color:
initial; display: inline !important; float: none;">Thank you</span><br
style="color: rgb(34, 34, 34); font-family: Arial, Helvetica,
sans-serif; font-size: small; font-style: normal;
font-variant-ligatures: normal; font-variant-caps: normal;
font-weight: 400; letter-spacing: normal; orphans: 2;
text-align: start; text-indent: 0px; text-transform: none;
white-space: normal; widows: 2; word-spacing: 0px;
-webkit-text-stroke-width: 0px; background-color: rgb(255, 255,
255); text-decoration-style: initial; text-decoration-color:
initial;">
<br style="color: rgb(34, 34, 34); font-family: Arial, Helvetica,
sans-serif; font-size: small; font-style: normal;
font-variant-ligatures: normal; font-variant-caps: normal;
font-weight: 400; letter-spacing: normal; orphans: 2;
text-align: start; text-indent: 0px; text-transform: none;
white-space: normal; widows: 2; word-spacing: 0px;
-webkit-text-stroke-width: 0px; background-color: rgb(255, 255,
255); text-decoration-style: initial; text-decoration-color:
initial;">
<span style="color: rgb(34, 34, 34); font-family: Arial,
Helvetica, sans-serif; font-size: small; font-style: normal;
font-variant-ligatures: normal; font-variant-caps: normal;
font-weight: 400; letter-spacing: normal; orphans: 2;
text-align: start; text-indent: 0px; text-transform: none;
white-space: normal; widows: 2; word-spacing: 0px;
-webkit-text-stroke-width: 0px; background-color: rgb(255, 255,
255); text-decoration-style: initial; text-decoration-color:
initial; display: inline !important; float: none;">Maxim Arsent'</span><span
class="il" style="color: rgb(34, 34, 34); font-family: Arial,
Helvetica, sans-serif; font-size: small; font-style: normal;
font-variant-ligatures: normal; font-variant-caps: normal;
font-weight: 400; letter-spacing: normal; orphans: 2;
text-align: start; text-indent: 0px; text-transform: none;
white-space: normal; widows: 2; word-spacing: 0px;
-webkit-text-stroke-width: 0px; background-color: rgb(255, 255,
255); text-decoration-style: initial; text-decoration-color:
initial;">ev</span><span style="color: rgb(34, 34, 34);
font-family: Arial, Helvetica, sans-serif; font-size: small;
font-style: normal; font-variant-ligatures: normal;
font-variant-caps: normal; font-weight: 400; letter-spacing:
normal; orphans: 2; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows: 2;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
background-color: rgb(255, 255, 255); text-decoration-style:
initial; text-decoration-color: initial; display: inline
!important; float: none;">, Ph.D. (Chemistry)</span><br
style="color: rgb(34, 34, 34); font-family: Arial, Helvetica,
sans-serif; font-size: small; font-style: normal;
font-variant-ligatures: normal; font-variant-caps: normal;
font-weight: 400; letter-spacing: normal; orphans: 2;
text-align: start; text-indent: 0px; text-transform: none;
white-space: normal; widows: 2; word-spacing: 0px;
-webkit-text-stroke-width: 0px; background-color: rgb(255, 255,
255); text-decoration-style: initial; text-decoration-color:
initial;">
<span style="color: rgb(34, 34, 34); font-family: Arial,
Helvetica, sans-serif; font-size: small; font-style: normal;
font-variant-ligatures: normal; font-variant-caps: normal;
font-weight: 400; letter-spacing: normal; orphans: 2;
text-align: start; text-indent: 0px; text-transform: none;
white-space: normal; widows: 2; word-spacing: 0px;
-webkit-text-stroke-width: 0px; background-color: rgb(255, 255,
255); text-decoration-style: initial; text-decoration-color:
initial; display: inline !important; float: none;">Laboratory of
research of nanostructures</span><br style="color: rgb(34, 34,
34); font-family: Arial, Helvetica, sans-serif; font-size:
small; font-style: normal; font-variant-ligatures: normal;
font-variant-caps: normal; font-weight: 400; letter-spacing:
normal; orphans: 2; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows: 2;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
background-color: rgb(255, 255, 255); text-decoration-style:
initial; text-decoration-color: initial;">
<span style="color: rgb(34, 34, 34); font-family: Arial,
Helvetica, sans-serif; font-size: small; font-style: normal;
font-variant-ligatures: normal; font-variant-caps: normal;
font-weight: 400; letter-spacing: normal; orphans: 2;
text-align: start; text-indent: 0px; text-transform: none;
white-space: normal; widows: 2; word-spacing: 0px;
-webkit-text-stroke-width: 0px; background-color: rgb(255, 255,
255); text-decoration-style: initial; text-decoration-color:
initial; display: inline !important; float: none;">Institute of
Silicate Chemistry of RAS</span></p>
<p><span style="color: rgb(34, 34, 34); font-family: Arial,
Helvetica, sans-serif; font-size: small; font-style: normal;
font-variant-ligatures: normal; font-variant-caps: normal;
font-weight: 400; letter-spacing: normal; orphans: 2;
text-align: start; text-indent: 0px; text-transform: none;
white-space: normal; widows: 2; word-spacing: 0px;
-webkit-text-stroke-width: 0px; background-color: rgb(255, 255,
255); text-decoration-style: initial; text-decoration-color:
initial; display: inline !important; float: none;"> &control<br>
prefix='TiS3',<br>
calculation = 'scf',<br>
restart_mode = 'from_scratch'<br>
outdir =
'/home/mxm2/Documents/internal_and_full_opt/temp'<br>
pseudo_dir =
'/home/mxm2/Documents/internal_and_full_opt/temp'<br>
!forc_conv_thr = 1.0d-3 ,<br>
!forc_conv_thr = 1.0d-2 ,<br>
nstep = 99,<br>
etot_conv_thr = 1.0d-4 ,<br>
!etot_conv_thr = 2.0d-10 ,<br>
/<br>
&system <br>
ibrav= 0, nat= 160, ntyp= 4,<br>
celldm(1)=1.889726,<br>
ecutwfc = 39.0, ecutrho = 300,<br>
occupations ='smearing', smearing ='gaussian',<br>
degauss=0.02,<br>
!input_dft = 'vdW-DF',<br>
/<br>
&electrons<br>
conv_thr = 1e-6,<br>
mixing_beta=0.3,<br>
electron_maxstep=500<br>
/<br>
ATOMIC_SPECIES<br>
Ba 137.3270 Ba.pbe-spn-rrkjus_psl.0.2.3.UPF<br>
Sr 87.6200 Sr.pbe-spn-rrkjus_psl.0.2.3.UPF<br>
O 15.9994 O.pbe-n-rrkjus_psl.0.1.UPF<br>
B 10.8110 B.pbe-n-rrkjus_psl.0.1.UPF<br>
ATOMIC_POSITIONS crystal<br>
Ba 0.964420000 0.122850000 0.096370000<br>
Ba 0.035580000 0.877150000 0.903630000<br>
Ba 0.035580000 0.122850000 0.403630000<br>
Ba 0.964420000 0.877150000 0.596370000<br>
Ba 0.464420000 0.622850000 0.096370000<br>
Ba 0.535580000 0.377150000 0.903630000<br>
Ba 0.535580000 0.622850000 0.403630000<br>
Ba 0.464420000 0.377150000 0.596370000<br>
Ba 0.144550000 0.434770000 0.096880000<br>
Ba 0.855450000 0.565230000 0.903120000<br>
Ba 0.855450000 0.434770000 0.403120000<br>
Ba 0.144550000 0.565230000 0.596880000<br>
Ba 0.644550000 0.934770000 0.096880000<br>
Ba 0.355450000 0.065230000 0.903120000<br>
Ba 0.355450000 0.934770000 0.403120000<br>
Ba 0.644550000 0.065230000 0.596880000<br>
Sr 0.780500000 0.417580000 0.109420000<br>
Sr 0.219500000 0.582420000 0.890580000<br>
Sr 0.219500000 0.417580000 0.390580000<br>
Sr 0.780500000 0.582420000 0.609420000<br>
Sr 0.280500000 0.917580000 0.109420000<br>
Sr 0.719500000 0.082420000 0.890580000<br>
Sr 0.719500000 0.917580000 0.390580000<br>
Sr 0.280500000 0.082420000 0.609420000<br>
Sr 0.053000000 0.246420000 0.890770000<br>
Sr 0.947000000 0.753580000 0.109230000<br>
Sr 0.947000000 0.246420000 0.609230000<br>
Sr 0.053000000 0.753580000 0.390770000<br>
Sr 0.553000000 0.746420000 0.890770000<br>
Sr 0.447000000 0.253580000 0.109230000<br>
Sr 0.447000000 0.746420000 0.609230000<br>
Sr 0.553000000 0.253580000 0.390770000<br>
Sr 0.743200000 0.185090000 0.249030000<br>
Sr 0.256800000 0.814910000 0.750970000<br>
Sr 0.256800000 0.185090000 0.250970000<br>
Sr 0.743200000 0.814910000 0.749030000<br>
Sr 0.243200000 0.685090000 0.249030000<br>
Sr 0.756800000 0.314910000 0.750970000<br>
Sr 0.756800000 0.685090000 0.250970000<br>
Sr 0.243200000 0.314910000 0.749030000<br>
O 0.930400000 0.365200000 1.024600000<br>
O 0.069600000 0.634800000 -0.024600000<br>
O 0.069600000 0.365200000 0.475400000<br>
O 0.930400000 0.634800000 0.524600000<br>
O 0.430400000 0.865200000 1.024600000<br>
O 0.569600000 0.134800000 -0.024600000<br>
O 0.569600000 0.865200000 0.475400000<br>
O 0.430400000 0.134800000 0.524600000<br>
O 0.869100000 0.217500000 0.924400000<br>
O 0.130900000 0.782500000 0.075600000<br>
O 0.130900000 0.217500000 0.575600000<br>
O 0.869100000 0.782500000 0.424400000<br>
O 0.369100000 0.717500000 0.924400000<br>
O 0.630900000 0.282500000 0.075600000<br>
O 0.630900000 0.717500000 0.575600000<br>
O 0.369100000 0.282500000 0.424400000<br>
O 0.872600000 0.935200000 1.014300000<br>
O 0.127400000 0.064800000 -0.014300000<br>
O 0.127400000 0.935200000 0.485700000<br>
O 0.872600000 0.064800000 0.514300000<br>
O 0.372600000 0.435200000 1.014300000<br>
O 0.627400000 0.564800000 -0.014300000<br>
O 0.627400000 0.435200000 0.485700000<br>
O 0.372600000 0.564800000 0.514300000<br>
O 0.845500000 0.776700000 0.926500000<br>
O 0.154500000 0.223300000 0.073500000<br>
O 0.154500000 0.776700000 0.573500000<br>
O 0.845500000 0.223300000 0.426500000<br>
O 0.345500000 0.276700000 0.926500000<br>
O 0.654500000 0.723300000 0.073500000<br>
O 0.654500000 0.276700000 0.573500000<br>
O 0.345500000 0.723300000 0.426500000<br>
O 1.135100000 0.156500000 0.778500000<br>
O 0.864900000 0.843500000 0.221500000<br>
O 0.864900000 0.156500000 0.721500000<br>
O 1.135100000 0.843500000 0.278500000<br>
O 0.635100000 0.656500000 0.778500000<br>
O 0.364900000 0.343500000 0.221500000<br>
O 0.364900000 0.656500000 0.721500000<br>
O 0.635100000 0.343500000 0.278500000<br>
O 0.753800000 0.372000000 0.920700000<br>
O 0.246200000 0.628000000 0.079300000<br>
O 0.246200000 0.372000000 0.579300000<br>
O 0.753800000 0.628000000 0.420700000<br>
O 0.253800000 0.872000000 0.920700000<br>
O 0.746200000 0.128000000 0.079300000<br>
O 0.746200000 0.872000000 0.579300000<br>
O 0.253800000 0.128000000 0.420700000<br>
O 1.161900000 -0.009100000 0.713200000<br>
O 0.838100000 1.009100000 0.286800000<br>
O 0.838100000 -0.009100000 0.786800000<br>
O 1.161900000 1.009100000 0.213200000<br>
O 0.661900000 0.490900000 0.713200000<br>
O 0.338100000 0.509100000 0.286800000<br>
O 0.338100000 0.490900000 0.786800000<br>
O 0.661900000 0.509100000 0.213200000<br>
O 0.562100000 1.096400000 0.203300000<br>
O 0.437900000 -0.096400000 0.796700000<br>
O 0.437900000 1.096400000 0.296700000<br>
O 0.562100000 -0.096400000 0.703300000<br>
O 0.062100000 0.596400000 0.203300000<br>
O 0.937900000 0.403600000 0.796700000<br>
O -0.062100000 0.596400000 0.296700000<br>
O 1.062100000 0.403600000 0.703300000<br>
O 0.689500000 0.892900000 0.919000000<br>
O 0.310500000 0.107100000 0.081000000<br>
O 0.310500000 0.892900000 0.581000000<br>
O 0.689500000 0.107100000 0.419000000<br>
O 0.189500000 0.392900000 0.919000000<br>
O 0.810500000 0.607100000 0.081000000<br>
O 0.810500000 0.392900000 0.581000000<br>
O 0.189500000 0.607100000 0.419000000<br>
O 1.000000000 0.018000000 0.750000000<br>
O 1.000000000 0.982000000 0.250000000<br>
O 0.500000000 0.518000000 0.750000000<br>
O 0.500000000 0.482000000 0.250000000<br>
O -0.096000000 0.281000000 0.230200000<br>
O 1.096000000 0.719000000 0.769800000<br>
O 0.096000000 0.281000000 0.269800000<br>
O 0.904000000 0.719000000 0.730200000<br>
O 0.404000000 0.781000000 0.230200000<br>
O 0.596000000 0.219000000 0.769800000<br>
O 0.596000000 0.781000000 0.269800000<br>
O 0.404000000 0.219000000 0.730200000<br>
O 0.046000000 0.440000000 0.250000000<br>
O 0.954000000 0.560000000 0.750000000<br>
O 0.546000000 0.940000000 0.250000000<br>
O 0.454000000 0.060000000 0.750000000<br>
B 0.854000000 0.320000000 0.957000000<br>
B 0.146000000 0.680000000 0.043000000<br>
B 0.146000000 0.320000000 0.543000000<br>
B 0.854000000 0.680000000 0.457000000<br>
B 0.354000000 0.820000000 0.957000000<br>
B 0.646000000 0.180000000 0.043000000<br>
B 0.646000000 0.820000000 0.543000000<br>
B 0.354000000 0.180000000 0.457000000<br>
B 1.108000000 0.064000000 0.750000000<br>
B 0.892000000 0.936000000 0.250000000<br>
B 0.892000000 0.064000000 0.750000000<br>
B 1.108000000 0.936000000 0.250000000<br>
B 0.608000000 0.564000000 0.750000000<br>
B 0.392000000 0.436000000 0.250000000<br>
B 0.392000000 0.564000000 0.750000000<br>
B 0.608000000 0.436000000 0.250000000<br>
B 0.500000000 1.051000000 0.250000000<br>
B 0.500000000 -0.051000000 0.750000000<br>
B 0.000000000 0.551000000 0.250000000<br>
B 1.000000000 0.449000000 0.750000000<br>
B 0.000000000 0.337000000 0.250000000<br>
B 1.000000000 0.663000000 0.750000000<br>
B 0.500000000 0.837000000 0.250000000<br>
B 0.500000000 0.163000000 0.750000000<br>
B 0.810000000 0.868000000 0.957000000<br>
B 0.190000000 0.132000000 0.043000000<br>
B 0.190000000 0.868000000 0.543000000<br>
B 0.810000000 0.132000000 0.457000000<br>
B 0.310000000 0.368000000 0.957000000<br>
B 0.690000000 0.632000000 0.043000000<br>
B 0.690000000 0.368000000 0.543000000<br>
B 0.310000000 0.632000000 0.457000000<br>
CELL_PARAMETERS (alat) <br>
12.4764000000 0.0000000000 0.0000000000<br>
0.0000000000 12.5296000000 0.0000000000<br>
-3.7722190822 0.0000000000 14.4430128244<br>
K_POINTS {automatic}<br>
1 1 1 0 0 0</span><br style="color: rgb(34, 34, 34);
font-family: Arial, Helvetica, sans-serif; font-size: small;
font-style: normal; font-variant-ligatures: normal;
font-variant-caps: normal; font-weight: 400; letter-spacing:
normal; orphans: 2; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows: 2;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
background-color: rgb(255, 255, 255); text-decoration-style:
initial; text-decoration-color: initial;">
</p>
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