<div dir="ltr">Dears;<div>I am calculating the band structure of graphene on top of SiO2 substrate with water existing on top. I am using vdW-DF2 with Grimme-D2 correction. the calculation stops at Computing kpt #: 88<div>
Application 2261953 exit signals: Killed</div><div><br></div><div>sure, I am doing my calculation on top of scf calculation</div><div>I am trying with paralelization levels in Quantum Esspresso as the following: </div><div>
aprun -n 720 -N 24 -d 1 pw.x -nimage 8 -ntg 8<br></div><div><br></div><div>and here is the input file:</div><div><div>&CONTROL</div><div><span class="" style="white-space:pre"> </span>calculation = 'bands'</div>
<div><span class="" style="white-space:pre"> </span>restart_mode='from_scratch'</div><div><span class="" style="white-space:pre"> </span>tstress = .true.</div><div><span class="" style="white-space:pre"> </span>tprnfor = .true.</div>
<div><span class="" style="white-space:pre"> </span>prefix='SiO2GW' <span class="" style="white-space:pre"> </span></div><div><span class="" style="white-space:pre"> </span>pseudo_dir = './'</div><div>
<span class="" style="white-space:pre"> </span>outdir = 'out/'</div><div><span class="" style="white-space:pre"> </span>wf_collect=.true.</div><div><span class="" style="white-space:pre"> </span>disk_io='low'</div>
<div><span class="" style="white-space:pre"> </span>verbosity='high'</div><div><span class="" style="white-space:pre"> </span>max_seconds=43200</div><div>/</div><div>&SYSTEM</div><div><span class="" style="white-space:pre"> </span>ibrav = 0</div>
<div><span class="" style="white-space:pre"> </span>celldm(1)=18.6500189224</div><div><span class="" style="white-space:pre"> </span>nat = 154</div><div><span class="" style="white-space:pre"> </span>ntyp = 4</div><div><span class="" style="white-space:pre"> </span>nspin=1</div>
<div><span class="" style="white-space:pre"> </span>ecutwfc =130.0</div><div><span class="" style="white-space:pre"> </span>ecutrho =520.0</div><div><span class="" style="white-space:pre"> </span>occupations='smearing'</div>
<div><span class="" style="white-space:pre"> </span>smearing='mp'</div><div><span class="" style="white-space:pre"> </span>degauss=0.003674931</div><div><span class="" style="white-space:pre"> </span>input_dft='vdw-DF2'</div>
<div><span class="" style="white-space:pre"> </span>vdw_corr='Grimme-D2'</div><div>/</div><div>&ELECTRONS</div><div><span class="" style="white-space:pre"> </span>diagonalization='david'</div><div><span class="" style="white-space:pre"> </span>conv_thr = 1.d-9</div>
<div><span class="" style="white-space:pre"> </span>mixing_beta = 0.3</div><div>/ </div><div>CELL_PARAMETERS {alat}</div><div> 0.0000000000 -1.0000000000 0.0000000000</div><div> 0.8660254038 0.5000000000 0.0000000000</div>
<div> 0.0000000000 0.0000000000 9.7979589712</div><div>ATOMIC_SPECIES</div><div>Si 28.086 Si_HSCV_PBE-1.0.UPF</div><div>O 15.9994 O_HSCV_PBE-1.0.UPF</div><div>H 1.00794 H_HSCV_PBE-1.0.UPF</div><div>C 12.011 C_HSCV_PBE-1.0.UPF</div>
<div>ATOMIC_POSITIONS {angstrom}</div><div>Si 0.000000000 0.000000000 1.744551562 0 0 0</div><div>Si 6.091774024 0.000000000 10.359621007 0 0 0</div><div>Si 3.045887012 -5.275631059 6.052086285 0 0 0</div>
<div>Si 1.522943506 -7.913446589 7.128969965 0 0 0</div><div>Si 7.614717531 2.637815530 2.821435243 0 0 0</div><div>Si 4.557833445 -2.629093644 11.406089991</div><div>Si 7.614717531 -2.637815530 6.052086285 0 0 0</div>
<div>Si 4.568830518 2.637815530 1.744551562 0 0 0</div><div>Si 1.522943506 -2.637815530 10.359621007 0 0 0</div><div>Si 6.091774024 -5.275631059 7.128969965 0 0 0</div><div>Si 3.045887012 0.000000000 2.821435243 0 0 0</div>
<div>Si 0.355163280 -5.262717676 11.656816083</div><div>Si 7.614717531 2.637815530 6.052086285 0 0 0</div><div>Si 4.568830518 -2.637815530 1.744551562 0 0 0</div><div>Si 1.522943506 -7.913446589 10.359621007 0 0 0</div>
<div>Si 0.212234908 -0.380972467 11.962899172</div><div>Si 6.091774024 0.000000000 7.128969965 0 0 0</div><div>Si 3.045887012 -5.275631059 2.821435243 0 0 0</div><div>Si 3.045887012 0.000000000 6.052086285 0 0 0</div>
<div>Si 0.000000000 -5.275631059 1.744551562 0 0 0</div><div>Si 6.091774024 -5.275631059 10.359621007 0 0 0</div><div>Si 1.522943506 -2.637815530 7.128969965 0 0 0</div><div>Si 7.614717531 -2.637815530 2.821435243 0 0 0</div>
<div>Si 4.379449201 2.297241922 11.642389884</div><div>O 2.284415259 1.318907765 6.590528125 0 0 0</div><div>O 8.376189284 1.318907765 2.282993403 0 0 0</div><div>O 5.330302271 -3.956723294 10.898062847 0 0 0</div>
<div>O 7.614717531 2.637815530 4.436760764 0 0 0</div><div>O 4.568830518 -2.637815530 0.129226042 0 0 0</div><div>O 1.522943506 -7.913446589 8.744295486 0 0 0</div><div>O 8.376189284 3.956723294 2.282993403 0 0 0</div>
<div>O 5.330302271 -1.318907765 10.898062847 0 0 0</div><div>O 2.284415259 -6.594538824 6.590528125 0 0 0</div><div>O 0.000000000 -7.913446589 6.590528125 0 0 0</div><div>O 6.091774024 2.637815530 2.282993403 0 0 0</div>
<div>O 3.045887012 -2.637815530 10.898062847 0 0 0</div><div>O 6.853245778 3.956723294 6.590528125 0 0 0</div><div>O 3.807358765 -1.318907765 2.282993403 0 0 0</div><div>O 0.761471753 -6.594538824 10.898062847 0 0 0</div>
<div>O 3.045887012 0.000000000 4.436760764 0 0 0</div><div>O 0.000000000 -5.275631059 0.129226042 0 0 0</div><div>O 6.091774024 -5.275631059 8.744295486 0 0 0</div><div>O 6.853245778 -3.956723294 6.590528125 0 0 0</div>
<div>O 3.807358765 1.318907765 2.282993403 0 0 0</div><div>O 0.761471753 -3.956723294 10.898062847 0 0 0</div><div>O 1.522943506 0.000000000 2.282993403 0 0 0</div><div>O 7.614717531 0.000000000 10.898062847 0 0 0</div>
<div>O 4.568830518 -5.275631059 6.590528125 0 0 0</div><div>O 6.853245778 -1.318907765 6.590528125 0 0 0</div><div>O 3.807358765 -6.594538824 2.282993403 0 0 0</div><div>O 0.761471753 -1.318907765 10.898062847 0 0 0</div>
<div>O 0.000000000 0.000000000 0.129226042 0 0 0</div><div>O 6.091774024 0.000000000 8.744295486 0 0 0</div><div>O 3.045887012 -5.275631059 4.436760764 0 0 0</div><div>O 6.853245778 1.318907765 6.590528125 0 0 0</div>
<div>O 3.807358765 -3.956723294 2.282993403 0 0 0</div><div>O 0.761471753 -9.232354354 10.898062847 0 0 0</div><div>O 4.568830518 0.000000000 6.590528125 0 0 0</div><div>O 1.522943506 -5.275631059 2.282993403 0 0 0</div>
<div>O 7.614717531 -5.275631059 10.898062847 0 0 0</div><div>O 8.376189284 -3.956723294 2.282993403 0 0 0</div><div>O 5.330302271 1.318907765 10.898062847 0 0 0</div><div>O 2.284415259 -3.956723294 6.590528125 0 0 0</div>
<div>O 7.614717531 -2.637815530 4.436760764 0 0 0</div><div>O 4.568830518 2.637815530 0.129226042 0 0 0</div><div>O 1.522943506 -2.637815530 8.744295486 0 0 0</div><div>O 2.284415259 -1.318907765 6.590528125 0 0 0</div>
<div>O 8.376189284 -1.318907765 2.282993403 0 0 0</div><div>O 5.330302271 -6.594538824 10.898062847 0 0 0</div><div>O 0.000000000 -2.637815530 6.590528125 0 0 0</div><div>O 6.091774024 -2.637815530 2.282993403 0 0 0</div>
<div>O 3.045887012 -7.913446589 10.898062847 0 0 0</div><div>C 0.000000000000000 0.000000000000000 14.65749308700000 0 0 0</div><div>C 2.136736928132997 -1.233645640645000 14.65749308700000 0 0 0</div>
<div>C 0.000000000000000 -2.467291281290000 14.65749308700000 0 0 0</div><div>C 6.410210784398992 -3.700936921935000 14.65749308700000 0 0 0</div><div>C 4.273473856265994 -4.934582562580001 14.65749308700000 0 0 0</div>
<div>C 2.136736928132997 -6.168228203225000 14.65749308700000 0 0 0</div><div>C 0.000000000000000 -7.401873843870000 14.65749308700000 0 0 0</div><div>C 6.410210784398992 -1.233645640645001 14.65749308700000 0 0 0</div>
<div>C 4.273473856265994 -2.467291281290001 14.65749308700000 0 0 0</div><div>C 4.273473856265994 -0.000000000000001 14.65749308700000 0 0 0</div><div>C 0.000000000000000 -4.934582562580000 14.65749308700000 0 0 0</div>
<div>C 6.410210784398992 1.233645640644999 14.65749308700000 0 0 0</div><div>C 2.136736928132997 -3.700936921935001 14.65749308700000 0 0 0</div><div>C 6.410210784398992 3.700936921934999 14.65749308700000 0 0 0</div>
<div>C 4.273473856265994 2.467291281289999 14.65749308700000 0 0 0</div><div>C 2.136736928132997 1.233645640645000 14.65749308700000 0 0 0</div><div>C 0.712245642710999 -1.233645640645000 14.65749308700000 0 0 0</div>
<div>C 2.848982570843996 -2.467291281290001 14.65749308700000 0 0 0</div><div>C 0.712245642710999 -3.700936921935000 14.65749308700000 0 0 0</div><div>C 7.122456427109990 -4.934582562580003 14.65749308700000 0 0 0</div>
<div>C 4.985719498976994 -6.168228203225000 14.65749308700000 0 0 0</div><div>C 2.848982570843996 -7.401873843870002 14.65749308700000 0 0 0</div><div>C 0.712245642710999 -8.635519484515001 14.65749308700000 0 0 0</div>
<div>C 7.122456427109990 -2.467291281290002 14.65749308700000 0 0 0</div><div>C 4.985719498976994 -3.700936921935000 14.65749308700000 0 0 0</div><div>C 4.985719498976994 -1.233645640645001 14.65749308700000 0 0 0</div>
<div>C 0.712245642710999 -6.168228203225000 14.65749308700000 0 0 0</div><div>C 7.122456427109990 -0.000000000000002 14.65749308700000 0 0 0</div><div>C 2.848982570843996 -4.934582562580001 14.65749308700000 0 0 0</div>
<div>C 7.122456427109990 2.467291281289998 14.65749308700000 0 0 0</div><div>C 4.985719498976994 1.233645640645000 14.65749308700000 0 0 0</div><div>C 2.848982570843996 -0.000000000000001 14.65749308700000 0 0 0</div>
<div>O 4.568830518336498 -2.637815529643356 17.90749308699999 0 0 0</div><div>H 5.325830518336498 -2.051815529643356 17.90749308699999 0 0 0</div><div>H 3.811830518336498 -2.051815529643356 17.90749308699999 0 0 0</div>
<div>O 4.568830518336506 2.637815529643356 17.90749308699999 0 0 0</div><div>H 5.325830518336506 3.223815529643356 17.90749308699999 0 0 0</div><div>H 3.811830518336506 3.223815529643356 17.90749308699999 0 0 0</div>
<div>O 0.000000000000000 -5.275631059286711 17.90749308699999 0 0 0</div><div>H 0.757000000000000 -4.689631059286711 17.90749308699999 0 0 0</div><div>H -0.757000000000000 -4.689631059286711 17.90749308699999 0 0 0</div>
<div>C 0.000000000000000 0.000000000000000 96.00000000000000 0 0 0</div><div>C 2.136736928132997 -1.233645640645000 96.00000000000000 0 0 0</div><div>C 0.000000000000000 -2.467291281290000 96.00000000000000 0 0 0</div>
<div>C 6.410210784398992 -3.700936921935000 96.00000000000000 0 0 0</div><div>C 4.273473856265994 -4.934582562580001 96.00000000000000 0 0 0</div><div>C 2.136736928132997 -6.168228203225000 96.00000000000000 0 0 0</div>
<div>C 0.000000000000000 -7.401873843870000 96.00000000000000 0 0 0</div><div>C 6.410210784398992 -1.233645640645001 96.00000000000000 0 0 0</div><div>C 4.273473856265994 -2.467291281290001 96.00000000000000 0 0 0</div>
<div>C 4.273473856265994 -0.000000000000001 96.00000000000000 0 0 0</div><div>C 0.000000000000000 -4.934582562580000 96.00000000000000 0 0 0</div><div>C 6.410210784398992 1.233645640644999 96.00000000000000 0 0 0</div>
<div>C 2.136736928132997 -3.700936921935001 96.00000000000000 0 0 0</div><div>C 6.410210784398992 3.700936921934999 96.00000000000000 0 0 0</div><div>C 4.273473856265994 2.467291281289999 96.00000000000000 0 0 0</div>
<div>C 2.136736928132997 1.233645640645000 96.00000000000000 0 0 0</div><div>C 0.712245642710999 -1.233645640645000 96.00000000000000 0 0 0</div><div>C 2.848982570843996 -2.467291281290001 96.00000000000000 0 0 0</div>
<div>C 0.712245642710999 -3.700936921935000 96.00000000000000 0 0 0</div><div>C 7.122456427109990 -4.934582562580003 96.00000000000000 0 0 0</div><div>C 4.985719498976994 -6.168228203225000 96.00000000000000 0 0 0</div>
<div>C 2.848982570843996 -7.401873843870002 96.00000000000000 0 0 0</div><div>C 0.712245642710999 -8.635519484515001 96.00000000000000 0 0 0</div><div>C 7.122456427109990 -2.467291281290002 96.00000000000000 0 0 0</div>
<div>C 4.985719498976994 -3.700936921935000 96.00000000000000 0 0 0</div><div>C 4.985719498976994 -1.233645640645001 96.00000000000000 0 0 0</div><div>C 0.712245642710999 -6.168228203225000 96.00000000000000 0 0 0</div>
<div>C 7.122456427109990 -0.000000000000002 96.00000000000000 0 0 0</div><div>C 2.848982570843996 -4.934582562580001 96.00000000000000 0 0 0</div><div>C 7.122456427109990 2.467291281289998 96.00000000000000 0 0 0</div>
<div>C 4.985719498976994 1.233645640645000 96.00000000000000 0 0 0</div><div>C 2.848982570843996 -0.000000000000001 96.00000000000000 0 0 0</div><div>O 4.568830518336498 -2.637815529643356 92.75000000000000 0 0 0</div>
<div>H 5.325830518336498 -2.051815529643356 92.75000000000000 0 0 0</div><div>H 3.811830518336498 -2.051815529643356 92.75000000000000 0 0 0</div><div>O 4.568830518336506 2.637815529643356 92.75000000000000 0 0 0</div>
<div>H 5.325830518336506 3.223815529643356 92.75000000000000 0 0 0</div><div>H 3.811830518336506 3.223815529643356 92.75000000000000 0 0 0</div><div>O 0.000000000000000 -5.275631059286711 92.75000000000000 0 0 0</div>
<div>H 0.757000000000000 -4.689631059286711 92.75000000000000 0 0 0</div><div>H -0.757000000000000 -4.689631059286711 92.75000000000000 0 0 0</div><div><br></div><div>K_POINTS crystal</div><div> 100</div>
<div> 0.0000000000 0.0000000000 0.0000000000 1.0</div><div> 0.0138888889 0.0000000000 0.0000000000 1.0</div><div> 0.0277777778 0.0000000000 0.0000000000 1.0</div><div> 0.0416666667 0.0000000000 0.0000000000 1.0</div>
<div> 0.0555555556 0.0000000000 0.0000000000 1.0</div><div> 0.0694444444 0.0000000000 0.0000000000 1.0</div><div> 0.0833333333 0.0000000000 0.0000000000 1.0</div><div> 0.0972222222 0.0000000000 0.0000000000 1.0</div>
<div> 0.1111111111 0.0000000000 0.0000000000 1.0</div><div> 0.1250000000 0.0000000000 0.0000000000 1.0</div><div> 0.1388888889 0.0000000000 0.0000000000 1.0</div><div> 0.1527777778 0.0000000000 0.0000000000 1.0</div>
<div> 0.1666666667 0.0000000000 0.0000000000 1.0</div><div> 0.1805555556 0.0000000000 0.0000000000 1.0</div><div> 0.1944444444 0.0000000000 0.0000000000 1.0</div><div> 0.2083333333 0.0000000000 0.0000000000 1.0</div>
<div> 0.2222222222 0.0000000000 0.0000000000 1.0</div><div> 0.2361111111 0.0000000000 0.0000000000 1.0</div><div> 0.2500000000 0.0000000000 0.0000000000 1.0</div><div> 0.2638888889 0.0000000000 0.0000000000 1.0</div>
<div> 0.2777777778 0.0000000000 0.0000000000 1.0</div><div> 0.2916666667 0.0000000000 0.0000000000 1.0</div><div> 0.3055555556 0.0000000000 0.0000000000 1.0</div><div> 0.3194444444 0.0000000000 0.0000000000 1.0</div>
<div> 0.3333333333 0.0000000000 0.0000000000 1.0</div><div> 0.3472222222 0.0000000000 0.0000000000 1.0</div><div> 0.3611111111 0.0000000000 0.0000000000 1.0</div><div> 0.3750000000 0.0000000000 0.0000000000 1.0</div>
<div> 0.3888888889 0.0000000000 0.0000000000 1.0</div><div> 0.4027777778 0.0000000000 0.0000000000 1.0</div><div> 0.4166666667 0.0000000000 0.0000000000 1.0</div><div> 0.4305555556 0.0000000000 0.0000000000 1.0</div>
<div> 0.4444444444 0.0000000000 0.0000000000 1.0</div><div> 0.4583333333 0.0000000000 0.0000000000 1.0</div><div> 0.4722222222 0.0000000000 0.0000000000 1.0</div><div> 0.4861111111 0.0000000000 0.0000000000 1.0</div>
<div> 0.5000000000 0.0000000000 0.0000000000 1.0</div><div> 0.4920633333 0.0158728571 0.0000000000 1.0</div><div> 0.4841266667 0.0317457143 0.0000000000 1.0</div><div> 0.4761900000 0.0476185714 0.0000000000 1.0</div>
<div> 0.4682533333 0.0634914286 0.0000000000 1.0</div><div> 0.4603166667 0.0793642857 0.0000000000 1.0</div><div> 0.4523800000 0.0952371429 0.0000000000 1.0</div><div> 0.4444433333 0.1111100000 0.0000000000 1.0</div>
<div> 0.4365066667 0.1269828571 0.0000000000 1.0</div><div> 0.4285700000 0.1428557143 0.0000000000 1.0</div><div> 0.4206333333 0.1587285714 0.0000000000 1.0</div><div> 0.4126966667 0.1746014286 0.0000000000 1.0</div>
<div> 0.4047600000 0.1904742857 0.0000000000 1.0</div><div> 0.3968233333 0.2063471429 0.0000000000 1.0</div><div> 0.3888866667 0.2222200000 0.0000000000 1.0</div><div> 0.3809500000 0.2380928571 0.0000000000 1.0</div>
<div> 0.3730133333 0.2539657143 0.0000000000 1.0</div><div> 0.3650766667 0.2698385714 0.0000000000 1.0</div><div> 0.3571400000 0.2857114286 0.0000000000 1.0</div><div> 0.3492033333 0.3015842857 0.0000000000 1.0</div>
<div> 0.3412666667 0.3174571429 0.0000000000 1.0</div><div> 0.3333300000 0.3333300000 0.0000000000 1.0</div><div> 0.3253935714 0.3253935714 0.0000000000 1.0</div><div> 0.3174571429 0.3174571429 0.0000000000 1.0</div>
<div> 0.3095207143 0.3095207143 0.0000000000 1.0</div><div> 0.3015842857 0.3015842857 0.0000000000 1.0</div><div> 0.2936478571 0.2936478571 0.0000000000 1.0</div><div> 0.2857114286 0.2857114286 0.0000000000 1.0</div>
<div> 0.2777750000 0.2777750000 0.0000000000 1.0</div><div> 0.2698385714 0.2698385714 0.0000000000 1.0</div><div> 0.2619021429 0.2619021429 0.0000000000 1.0</div><div> 0.2539657143 0.2539657143 0.0000000000 1.0</div>
<div> 0.2460292857 0.2460292857 0.0000000000 1.0</div><div> 0.2380928571 0.2380928571 0.0000000000 1.0</div><div> 0.2301564286 0.2301564286 0.0000000000 1.0</div><div> 0.2222200000 0.2222200000 0.0000000000 1.0</div>
<div> 0.2142835714 0.2142835714 0.0000000000 1.0</div><div> 0.2063471429 0.2063471429 0.0000000000 1.0</div><div> 0.1984107143 0.1984107143 0.0000000000 1.0</div><div> 0.1904742857 0.1904742857 0.0000000000 1.0</div>
<div> 0.1825378571 0.1825378571 0.0000000000 1.0</div><div> 0.1746014286 0.1746014286 0.0000000000 1.0</div><div> 0.1666650000 0.1666650000 0.0000000000 1.0</div><div> 0.1587285714 0.1587285714 0.0000000000 1.0</div>
<div> 0.1507921429 0.1507921429 0.0000000000 1.0</div><div> 0.1428557143 0.1428557143 0.0000000000 1.0</div><div> 0.1349192857 0.1349192857 0.0000000000 1.0</div><div> 0.1269828571 0.1269828571 0.0000000000 1.0</div>
<div> 0.1190464286 0.1190464286 0.0000000000 1.0</div><div> 0.1111100000 0.1111100000 0.0000000000 1.0</div><div> 0.1031735714 0.1031735714 0.0000000000 1.0</div><div> 0.0952371429 0.0952371429 0.0000000000 1.0</div>
<div> 0.0873007143 0.0873007143 0.0000000000 1.0</div><div> 0.0793642857 0.0793642857 0.0000000000 1.0</div><div> 0.0714278571 0.0714278571 0.0000000000 1.0</div><div> 0.0634914286 0.0634914286 0.0000000000 1.0</div>
<div> 0.0555550000 0.0555550000 0.0000000000 1.0</div><div> 0.0476185714 0.0476185714 0.0000000000 1.0</div><div> 0.0396821429 0.0396821429 0.0000000000 1.0</div><div> 0.0317457143 0.0317457143 0.0000000000 1.0</div>
<div> 0.0238092857 0.0238092857 0.0000000000 1.0</div><div> 0.0158728571 0.0158728571 0.0000000000 1.0</div><div> 0.0079364286 0.0079364286 0.0000000000 1.0</div><div> 0.0000000000 0.0000000000 0.0000000000 1.0</div>
</div><div><br></div>-- <br><div dir="ltr">Thank you and Best Regards;<br><b>Karim Elgammal</b><div><div>PhD at KTH.</div></div></div>
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