<div dir="ltr">in this calculation, it stops even specifying 8x8x1 k-point mesh.</div><div class="gmail_extra"><br><br><div class="gmail_quote">On Fri, Jun 20, 2014 at 12:22 PM, Karim Elgammal <span dir="ltr"><<a href="mailto:egkarim@gmail.com" target="_blank">egkarim@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div dir="ltr"><div><div>Dears;</div></div><div>I am calculating the DOS for a structure of graphene-water system on top of SiO2 hydrogen passivated substrate. I am enabling verbosity = high to see all details, the calculation go through each k-point, but experiencing some ScaLAPACK warnings (where I found in this forum that is can be ignored).</div>
<div><br></div><div>The problem is in the NSCF calculation, where for most systems I have it works with small 8x8x1 k-point mesh but with 16x16x1 it can't work (even specifying less processes per nodes)...it stops at certain k-point and that is all. So, kindly advice me what to do?</div>
<div><br></div><div>Kindly find here, my input file as well as some snapshot of output:</div><div><br></div><div>################</div><div><div>&CONTROL</div><div><span style="white-space:pre-wrap"> </span>calculation = 'nscf'</div>
<div><span style="white-space:pre-wrap"> </span>restart_mode='from_scratch'</div><div><span style="white-space:pre-wrap"> </span>tstress = .true.</div><div><span style="white-space:pre-wrap"> </span>tprnfor = .true.</div>
<div><span style="white-space:pre-wrap"> </span>prefix='SiO2GW' <span style="white-space:pre-wrap"> </span></div><div><span style="white-space:pre-wrap"> </span>pseudo_dir = './'</div><div>
<span style="white-space:pre-wrap"> </span>outdir = 'out/'</div><div><span style="white-space:pre-wrap"> </span>wf_collect=.true.</div><div><span style="white-space:pre-wrap"> </span>disk_io=low</div><div>
<span style="white-space:pre-wrap"> </span>verbosity=high</div><div>/</div><div> &SYSTEM</div><div> ibrav = 0</div><div> celldm(1)=9.288657844990549</div><div> nat = 101</div><div> ntyp = 4</div><div> nspin=1</div>
<div> ecutwfc =130.0</div><div> ecutrho =520.0</div><div> smearing='mp'</div><div> occupations='smearing'</div><div> degauss=0.03</div><div> /</div><div> &ELECTRONS</div><div> diagonalization='cg'</div>
<div> conv_thr = 1.d-9</div><div> electron_maxstep=500</div><div> scf_must_converge=.true.</div><div> mixing_beta = 0.3</div><div> /</div><div><br></div><div>CELL_PARAMETERS</div><div> 0.866025403784439 -0.500000000000000 0.000000000000000</div>
<div> 0.000000000000000 1.000000000000000 0.000000000000000</div><div> 0.000000000000000 0.000000000000000 17.598795205242485</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>C 12.011 C_HSCV_PBE-1.0.UPF</div><div>H 1.00794 H_HSCV_PBE-1.0.UPF</div><div><br></div><div>ATOMIC_POSITIONS (angstrom)</div><div>O <a href="tel:0.621920358" value="+46621920358" target="_blank">0.621920358</a> 3.242898265 <a href="tel:0.258611317" value="+46258611317" target="_blank">0.258611317</a> 0 0 0</div>
<div>Si 1.999424997 -1.154368560 <a href="tel:0.901084730" value="+46901084730" target="_blank">0.901084730</a> 0 0 0</div>
<div>O 1.759340752 <a href="tel:0.297624085" value="+46297624085" target="_blank">0.297624085</a> 1.543558142 0 0 0</div><div>O 2.497472101 2.755296131 2.060780777 0 0 0</div><div>Si 2.257387856 1.303303486 2.703254189 0 0 0</div>
<div>
O 3.634892495 0.785226219 3.345727601 0 0 0</div><div>O 1.137420394 1.374821743 3.862950236 0 0 0</div><div>Si 0.000000000 2.308737120 4.505423648 0 0 0</div><div>O 3.119392458 -1.<a href="tel:082850304%20%C2%A0%205" value="+46828503045" target="_blank">082850304 5</a>.147897060 0 0 0</div>
<div>O <a href="tel:0.621920358" value="+46621920358" target="_blank">0.621920358</a> 3.242898265 5.665119695 0 0 0</div><div>Si 1.999424997 -1.154368560 6.307593107 0 0 0</div><div>O 1.759340752 <a href="tel:0.297624085" value="+46297624085" target="_blank">0.297624085</a> 6.950066520 0 0 0</div>
<div>
O 2.497472101 2.755296131 7.467289155 0 0 0</div><div>Si 2.257387856 1.303303486 8.109762567 0 0 0</div><div>O 3.634892495 0.785226219 8.752235979 0 0 0</div><div>O 1.137420394 1.374821743 9.269458614 0 0 0</div>
<div>Si 0.000000000 2.308737120 9.911932026 0 0 0</div><div>O 3.119392458 -1.082850304 10.554405438 0 0 0</div><div>O <a href="tel:0.621920358" value="+46621920358" target="_blank">0.621920358</a> 3.242898265 11.071628073 0 0 0</div>
<div>
Si 1.999424997 -1.154368560 11.714101485 0 0 0</div><div>O 1.759340752 <a href="tel:0.297624085" value="+46297624085" target="_blank">0.297624085</a> 12.356574898 0 0 0</div><div>O 2.497472101 2.755296131 12.873797533 0 0 0</div>
<div>Si 2.257387856 1.303303486 13.516270945 0 0 0</div>
<div>O 3.634892495 0.785226219 14.158744357 0 0 0</div><div>O 1.137420394 1.374821743 14.675966992 0 0 0</div><div>Si 0.000000000 2.308737120 15.318440404 0 0 0</div><div>
O 3.119392458 -1.082850304 15.960913816 0 0 0</div><div>O <a href="tel:0.621920358" value="+46621920358" target="_blank">0.621920358</a> 3.242898265 16.478136451 0 0 0</div><div>Si 1.999424997 -1.154368560 17.120609863 0 0 0</div>
<div>O 1.759340752 <a href="tel:0.297624085" value="+46297624085" target="_blank">0.297624085</a> 17.763083275 0 0 0</div>
<div>O 2.497472101 2.755296131 18.280305910 0 0 0</div><div>Si 2.257387856 1.303303486 18.922779323 0 0 0</div><div>O 3.634892495 0.785226219 19.565252735 0 0 0</div><div>
O 1.137420394 1.374821743 20.082475370 0 0 0</div><div>Si 0.000000000 2.308737120 20.724948782 0 0 0</div><div>O 3.119392458 -1.082850304 21.367422194 0 0 0</div><div>O <a href="tel:0.621920358" value="+46621920358" target="_blank">0.621920358</a> 3.242898265 21.884644829 0 0 0</div>
<div>Si 1.999424997 -1.154368560 22.527118241 0 0 0</div><div>O 1.759340752 0.297624085 23.169591653 0 0 0</div><div>O 2.497472101 2.755296131 23.686814288 0 0 0</div><div>
Si 2.257387856 1.303303486 24.329287700 0 0 0</div><div>O 3.634892495 0.785226219 24.971761113 0 0 0</div><div>O 1.137420394 1.374821743 25.488983748 0 0 0</div><div>Si 0.000000000 2.308737120 26.131457160 0 0 0</div>
<div>O 3.119392458 -1.082850304 26.773930572 0 0 0</div><div>O 0.621920358 3.242898265 27.291153207 0 0 0</div><div>Si 1.999424997 -1.154368560 27.933626619 0 0 0</div><div>
O 1.759340752 0.297624085 28.576100031 0 0 0</div><div>O 2.497472101 2.755296131 29.093322666 0 0 0</div><div>Si 2.257387856 1.303303486 29.735796078 0 0 0</div><div>O 3.634892495 0.785226219 30.378269491 0 0 0</div>
<div>O 1.137420394 1.374821743 30.895492125 0 0 0</div><div>Si 0.000000000 2.308737120 31.537965538 0 0 0</div><div>O 3.119392458 -1.082850304 32.180438950 0 0 0</div><div>
O 0.621920358 3.242898265 32.697661585 0 0 0</div><div>Si 1.999424997 -1.154368560 33.340134997 0 0 0</div><div>O 1.759340752 0.297624085 33.982608409 0 0 0</div><div>O 2.497472101 2.755296131 34.499831044 0 0 0</div>
<div>Si 2.257387856 1.303303486 35.142304456 0 0 0</div><div>O 3.634892495 0.785226219 35.784777868 0 0 0</div><div>O 1.137420394 1.374821743 36.302000503 0 0 0</div><div>
Si 0.000000000 2.308737120 36.944473916 0 0 0</div><div>O 3.119392458 -1.082850304 37.586947328 0 0 0</div><div>O 0.621920358 3.242898265 38.104169963 0 0 0</div><div>Si 1.999424997 -1.154368560 38.746643375 0 0 0</div>
<div>O 1.759340752 0.297624085 39.389116787 0 0 0</div><div>O 2.497472101 2.755296131 39.906339422 0 0 0</div><div>Si 2.257387856 1.303303486 40.548812834 0 0 0</div><div>
O 3.634892495 0.785226219 41.191286246 0 0 0</div><div>O 1.137420394 1.374821743 41.708508881 0 0 0</div><div>Si 0.000000000 2.308737120 42.350982293 0 0 0</div><div>O 3.119392458 -1.082850304 42.993455706 0 0 0</div>
<div>O 0.621920358 3.242898265 43.510678341 0 0 0</div><div>Si 1.999424997 -1.154368560 44.153151753 0 0 0</div><div>O 1.759340752 0.297624085 44.795625165 0 0 0</div><div>
O 2.497472101 2.755296131 45.312847800 0 0 0</div><div>Si 2.170254697 1.316097807 46.000629253 0 0 0</div><div>O 3.546346039 0.854146838 46.772621879 0 0 0</div><div>H 3.622361614 -0.070712474 47.072440363 0 0 0</div>
<div>C 1.418937617 0.000000000 50.098965702 0 0 0</div><div>C 0.709468809 1.228836023 50.098965702 0 0 0</div><div>C 3.547344044 -1.228836023 50.098965702 0 0 0</div><div>
C 2.837875235 0.000000000 50.098965702 0 0 0</div><div>C 1.418937617 2.457672046 50.098965702 0 0 0</div><div>C 0.709468809 3.686508069 50.098965702 0 0 0</div><div>C 3.547344044 1.228836023 50.098965702 0 0 0</div>
<div>C 2.837875235 2.457672046 50.098965702 0 0 0</div><div>C 1.418937617 0.000000000 83.261574286 0 0 0</div><div>C 0.709468809 1.228836023 83.261574286 0 0 0</div><div>
C 3.547344044 -1.228836023 83.261574286 0 0 0</div><div>C 2.837875235 0.000000000 83.261574286 0 0 0</div><div>C 1.418937617 2.457672046 83.261574286 0 0 0</div><div>C 0.709468809 3.686508069 83.261574286 0 0 0</div>
<div>C 3.547344044 1.228836023 83.261574286 0 0 0</div><div>C 2.837875235 2.457672046 83.261574286 0 0 0</div><div>O 2.257387856 1.303303486 53.600136779 0 0 0</div><div>
H 2.638460799 1.963514603 54.200572544 0 0 0</div><div>H 1.866348149 0.637140122 54.188334390 0 0 0</div><div>O 2.257387856 1.303303486 79.760403209 0 0 0</div><div>H 2.638460799 1.963514603 79.144535737 0 0 0</div>
<div>H 1.866348149 0.637140122 79.144535737 0 0 0</div><div><br></div><div><br></div><div>K_POINTS automatic</div><div> 8 8 1 0 0 0</div></div><div>################</div><div>and a snapshot of the output:</div>
<div><br></div><div><div>Computing kpt #: 1</div><div> ** On entry to DLASCL parameter number 4 had an illegal value</div></div><div>......</div><div>.......</div><div>{ 2, 2}: On entry to DSTEQR parameter number -98 had an illegal value <br>
</div><div><br></div><div>and so on.</div><div>it stops writting anything after entering k-point # 2</div><div><br></div><div><br></div><div>Yours;</div><div>Karim</div><div>KTH, Sweden.</div><div><br></div></div>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div dir="ltr">Thank you and Best Regards;<br><b>Karim Elgammal</b><div><div><br></div></div></div>
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