<!DOCTYPE html><html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8" /></head><body><div><font face="Courier New">Dear Karim Elgamma,<br></font></div><div><font face="Courier New"><br></font></div><div><font face="Courier New">If I am not wrong (please warn me), the problem you mentioned has been corrected just a couple weeks ago on svn version from default disk_io value 'low' to 'high' for pw.x_bands calculation (sorry, I can't remember the revision number) and also I had written my experience on the subject. </font></div><div><font face="Courier New"><br></font></div><div><font face="Courier New">By the way, I am very surprised when I see your input that you used both non-local correction types at the same time, DFT-D and VDW-DF. <span style="font-size: 16px;">As you know that they are different ways to find non-local interactions. </span><span style="font-size: 16px;">Is it possible to use at the same time?...</span><span style="font-size: 16px;">the </span><span style="font-size: 16px;">usage of them at the same time </span><span style="font-size: 16px;">can't </span><span style="font-size: 16px;">double the non-local contribution?!...</span><span style="font-size: 16px;">I am very wondering the answers from you and from code-makers. </span></font></div><font face="Courier New"><br>input_dft='vdw-DF2'<br>vdw_corr='Grimme-D2'</font><div><font face="Courier New"><br></font></div><div><font face="Courier New"><font size="4">Besides, did you used the rw86 gradient correction in exchange functional in your pseudopotential? I believe that pseudopotentials' exchange-correlation functional should be same with what you used in "input_dft" flag</font><br><br>With my best wishes,<br><br> Mutlu.</font><div><font face="Courier New"><br></font><div><div class="crea-font-wrapper" style="font-size: 16px;"><font face="Courier New">------------------------------------------</font></div><div class="crea-font-wrapper" style="font-size: 16px;"><font face="Courier New">Dr. Mutlu ÇOLAKOĞULLARI</font></div><div class="crea-font-wrapper" style="font-size: 16px;"><font face="Courier New">Trakya Universitesi </font></div><div class="crea-font-wrapper" style="font-size: 16px;"><font face="Courier New">Fen Fakultesi</font></div><div class="crea-font-wrapper" style="font-size: 16px;"><font face="Courier New">Fizik Bolumu</font></div><div class="crea-font-wrapper" style="font-size: 16px;"><font face="Courier New">22030 Merkez-Edirne-Turkiye</font></div><div class="crea-font-wrapper" style="font-family: Tahoma; font-size: 16px;"><br></div><div class="crea-font-wrapper" style="font-family: Tahoma; font-size: 16px;"><span style="font-family: monospace;">------------------------------</span><br style="font-family: monospace;"><br style="font-family: monospace;"><span style="font-family: monospace;">Message: 11</span><br style="font-family: monospace;"><span style="font-family: monospace;">Date: Tue, 19 Aug 2014 11:28:12 +0200</span><br style="font-family: monospace;"><span style="font-family: monospace;">From: Karim Elgammal <</span><a ymailto="mailto:egkarim@gmail.com" href="mailto:egkarim@gmail.com" id="yui_3_16_0_1_1408445813839_2346" style="margin: 0px; padding: 0px; text-decoration: underline; background-color: transparent; color: rgb(25, 106, 212); outline: none; font-family: monospace;">egkarim@gmail.com</a><span style="font-family: monospace;">></span><br style="font-family: monospace;"><span style="font-family: monospace;">Subject: [Pw_forum] Band Structure Calculation stops after certain</span><br style="font-family: monospace;"><span style="font-family: monospace;"> number of computing kpts</span><br style="font-family: monospace;"><span style="font-family: monospace;">To: </span><a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org" id="yui_3_16_0_1_1408445813839_2340" style="margin: 0px; padding: 0px; text-decoration: underline; background-color: transparent; color: rgb(25, 106, 212); outline: none; font-family: monospace;">pw_forum@pwscf.org</a><br style="font-family: monospace;"><span style="font-family: monospace;">Message-ID:</span><br style="font-family: monospace;"><span style="font-family: monospace;"> <CAKHZisbY0etM+-yxJsjN_S_cMZV8DhES6v5Rnz74ZSxt8v=</span><a ymailto="mailto:n3A@mail.gmail.com" href="mailto:n3A@mail.gmail.com" id="yui_3_16_0_1_1408445813839_2321" style="margin: 0px; padding: 0px; text-decoration: underline; background-color: transparent; color: rgb(25, 106, 212); outline: none; font-family: monospace;">n3A@mail.gmail.com</a><span style="font-family: monospace;">></span><br style="font-family: monospace;"><span style="font-family: monospace;">Content-Type: text/plain; charset="utf-8"</span><br style="font-family: monospace;"><br style="font-family: monospace;"><span style="font-family: monospace;">Dears;</span><br style="font-family: monospace;"><span style="font-family: monospace;">I am calculating the band structure of graphene on top of SiO2 substrate</span><br style="font-family: monospace;"><span style="font-family: monospace;">with water existing on top. I am using vdW-DF2 with Grimme-D2 correction.</span><br style="font-family: monospace;"><span style="font-family: monospace;">the calculation stops at Computing kpt #: 88</span><br style="font-family: monospace;"><span style="font-family: monospace;">Application 2261953 exit signals: Killed</span><br style="font-family: monospace;"><br style="font-family: monospace;"><span style="font-family: monospace;">sure, I am doing my calculation on top of scf calculation</span><br style="font-family: monospace;"><span style="font-family: monospace;">I am trying with paralelization levels in Quantum Esspresso as the</span><br style="font-family: monospace;"><span style="font-family: monospace;">following:</span><br style="font-family: monospace;"><span style="font-family: monospace;">aprun -n 720 -N 24 -d 1 pw.x -nimage 8 -ntg 8</span><br style="font-family: monospace;"><br style="font-family: monospace;"><span style="font-family: monospace;">and here is the input file:</span><br style="font-family: monospace;"><span style="font-family: monospace;">&CONTROL</span><br style="font-family: monospace;"><span style="font-family: monospace;">calculation = 'bands'</span><br style="font-family: monospace;"><span style="font-family: monospace;">restart_mode='from_scratch'</span><br style="font-family: monospace;"><span style="font-family: monospace;">tstress = .true.</span><br style="font-family: monospace;"><span style="font-family: monospace;">tprnfor = .true.</span><br style="font-family: monospace;"><span style="font-family: monospace;">prefix='SiO2GW'</span><br style="font-family: monospace;"><span style="font-family: monospace;">pseudo_dir = './'</span><br style="font-family: monospace;"><span style="font-family: monospace;">outdir = 'out/'</span><br style="font-family: monospace;"><span style="font-family: monospace;">wf_collect=.true.</span><br style="font-family: monospace;"><span style="font-family: monospace;">disk_io='low'</span><br style="font-family: monospace;"><span style="font-family: monospace;">verbosity='high'</span><br style="font-family: monospace;"><span style="font-family: monospace;">max_seconds=43200</span><br style="font-family: monospace;"><span style="font-family: monospace;">/</span><br style="font-family: monospace;"><span style="font-family: monospace;">&SYSTEM</span><br style="font-family: monospace;"><span style="font-family: monospace;">ibrav = 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">celldm(1)=18.6500189224</span><br style="font-family: monospace;"><span style="font-family: monospace;">nat = 154</span><br style="font-family: monospace;"><span style="font-family: monospace;">ntyp = 4</span><br style="font-family: monospace;"><span style="font-family: monospace;">nspin=1</span><br style="font-family: monospace;"><span style="font-family: monospace;">ecutwfc =130.0</span><br style="font-family: monospace;"><span style="font-family: monospace;">ecutrho =520.0</span><br style="font-family: monospace;"><span style="font-family: monospace;">occupations='smearing'</span><br style="font-family: monospace;"><span style="font-family: monospace;">smearing='mp'</span><br style="font-family: monospace;"><span style="font-family: monospace;">degauss=0.003674931</span><br style="font-family: monospace;"><span style="font-family: monospace;">input_dft='vdw-DF2'</span><br style="font-family: monospace;"><span style="font-family: monospace;">vdw_corr='Grimme-D2'</span><br style="font-family: monospace;"><span style="font-family: monospace;">/</span><br style="font-family: monospace;"><span style="font-family: monospace;">&ELECTRONS</span><br style="font-family: monospace;"><span style="font-family: monospace;">diagonalization='david'</span><br style="font-family: monospace;"><span style="font-family: monospace;">conv_thr = 1.d-9</span><br style="font-family: monospace;"><span style="font-family: monospace;">mixing_beta = 0.3</span><br style="font-family: monospace;"><span style="font-family: monospace;">/</span><br style="font-family: monospace;"><span style="font-family: monospace;">CELL_PARAMETERS {alat}</span><br style="font-family: monospace;"><span style="font-family: monospace;"> 0.0000000000 -1.0000000000 0.0000000000</span><br style="font-family: monospace;"><span style="font-family: monospace;"> 0.8660254038 0.5000000000 0.0000000000</span><br style="font-family: monospace;"><span style="font-family: monospace;"> 0.0000000000 0.0000000000 9.7979589712</span><br style="font-family: monospace;"><span style="font-family: monospace;">ATOMIC_SPECIES</span><br style="font-family: monospace;"><span style="font-family: monospace;">Si 28.086 Si_HSCV_PBE-1.0.UPF</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 15.9994 O_HSCV_PBE-1.0.UPF</span><br style="font-family: monospace;"><span style="font-family: monospace;">H 1.00794 H_HSCV_PBE-1.0.UPF</span><br style="font-family: monospace;"><span style="font-family: monospace;">C 12.011 C_HSCV_PBE-1.0.UPF</span><br style="font-family: monospace;"><span style="font-family: monospace;">ATOMIC_POSITIONS {angstrom}</span><br style="font-family: monospace;"><span style="font-family: monospace;">Si 0.000000000 0.000000000 1.744551562 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">Si 6.091774024 0.000000000 10.359621007 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">Si 3.045887012 -5.275631059 6.052086285 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">Si 1.522943506 -7.913446589 7.128969965 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">Si 7.614717531 2.637815530 2.821435243 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">Si 4.557833445 -2.629093644 11.406089991</span><br style="font-family: monospace;"><span style="font-family: monospace;">Si 7.614717531 -2.637815530 6.052086285 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">Si 4.568830518 2.637815530 1.744551562 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">Si 1.522943506 -2.637815530 10.359621007 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">Si 6.091774024 -5.275631059 7.128969965 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">Si 3.045887012 0.000000000 2.821435243 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">Si 0.355163280 -5.262717676 11.656816083</span><br style="font-family: monospace;"><span style="font-family: monospace;">Si 7.614717531 2.637815530 6.052086285 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">Si 4.568830518 -2.637815530 1.744551562 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">Si 1.522943506 -7.913446589 10.359621007 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">Si 0.212234908 -0.380972467 11.962899172</span><br style="font-family: monospace;"><span style="font-family: monospace;">Si 6.091774024 0.000000000 7.128969965 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">Si 3.045887012 -5.275631059 2.821435243 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">Si 3.045887012 0.000000000 6.052086285 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">Si 0.000000000 -5.275631059 1.744551562 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">Si 6.091774024 -5.275631059 10.359621007 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">Si 1.522943506 -2.637815530 7.128969965 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">Si 7.614717531 -2.637815530 2.821435243 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">Si 4.379449201 2.297241922 11.642389884</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 2.284415259 1.318907765 6.590528125 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 8.376189284 1.318907765 2.282993403 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 5.330302271 -3.956723294 10.898062847 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 7.614717531 2.637815530 4.436760764 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 4.568830518 -2.637815530 0.129226042 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 1.522943506 -7.913446589 8.744295486 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 8.376189284 3.956723294 2.282993403 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 5.330302271 -1.318907765 10.898062847 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 2.284415259 -6.594538824 6.590528125 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 0.000000000 -7.913446589 6.590528125 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 6.091774024 2.637815530 2.282993403 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 3.045887012 -2.637815530 10.898062847 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 6.853245778 3.956723294 6.590528125 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 3.807358765 -1.318907765 2.282993403 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 0.761471753 -6.594538824 10.898062847 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 3.045887012 0.000000000 4.436760764 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 0.000000000 -5.275631059 0.129226042 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 6.091774024 -5.275631059 8.744295486 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 6.853245778 -3.956723294 6.590528125 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 3.807358765 1.318907765 2.282993403 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 0.761471753 -3.956723294 10.898062847 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 1.522943506 0.000000000 2.282993403 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 7.614717531 0.000000000 10.898062847 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 4.568830518 -5.275631059 6.590528125 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 6.853245778 -1.318907765 6.590528125 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 3.807358765 -6.594538824 2.282993403 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 0.761471753 -1.318907765 10.898062847 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 0.000000000 0.000000000 0.129226042 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 6.091774024 0.000000000 8.744295486 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 3.045887012 -5.275631059 4.436760764 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 6.853245778 1.318907765 6.590528125 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 3.807358765 -3.956723294 2.282993403 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 0.761471753 -9.232354354 10.898062847 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 4.568830518 0.000000000 6.590528125 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 1.522943506 -5.275631059 2.282993403 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 7.614717531 -5.275631059 10.898062847 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 8.376189284 -3.956723294 2.282993403 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 5.330302271 1.318907765 10.898062847 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 2.284415259 -3.956723294 6.590528125 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 7.614717531 -2.637815530 4.436760764 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 4.568830518 2.637815530 0.129226042 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 1.522943506 -2.637815530 8.744295486 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 2.284415259 -1.318907765 6.590528125 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 8.376189284 -1.318907765 2.282993403 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 5.330302271 -6.594538824 10.898062847 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 0.000000000 -2.637815530 6.590528125 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 6.091774024 -2.637815530 2.282993403 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">O 3.045887012 -7.913446589 10.898062847 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">C 0.000000000000000 0.000000000000000 14.65749308700000 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">C 2.136736928132997 -1.233645640645000 14.65749308700000 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">C 0.000000000000000 -2.467291281290000 14.65749308700000 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">C 6.410210784398992 -3.700936921935000 14.65749308700000 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">C 4.273473856265994 -4.934582562580001 14.65749308700000 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">C 2.136736928132997 -6.168228203225000 14.65749308700000 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">C 0.000000000000000 -7.401873843870000 14.65749308700000 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">C 6.410210784398992 -1.233645640645001 14.65749308700000 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">C 4.273473856265994 -2.467291281290001 14.65749308700000 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">C 4.273473856265994 -0.000000000000001 14.65749308700000 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">C 0.000000000000000 -4.934582562580000 14.65749308700000 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">C 6.410210784398992 1.233645640644999 14.65749308700000 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">C 2.136736928132997 -3.700936921935001 14.65749308700000 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">C 6.410210784398992 3.700936921934999 14.65749308700000 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">C 4.273473856265994 2.467291281289999 14.65749308700000 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">C 2.136736928132997 1.233645640645000 14.65749308700000 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">C 0.712245642710999 -1.233645640645000 14.65749308700000 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">C 2.848982570843996 -2.467291281290001 14.65749308700000 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">C 0.712245642710999 -3.700936921935000 14.65749308700000 0 0 0</span><br style="font-family: monospace;"><span style="font-family: monospace;">C 7.122456427109990 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1.0</span><br style="font-family: monospace;"><span style="font-family: monospace;"> 0.0317457143 0.0317457143 0.0000000000 1.0</span><br style="font-family: monospace;"><span style="font-family: monospace;"> 0.0238092857 0.0238092857 0.0000000000 1.0</span><br style="font-family: monospace;"><span style="font-family: monospace;"> 0.0158728571 0.0158728571 0.0000000000 1.0</span><br style="font-family: monospace;"><span style="font-family: monospace;"> 0.0079364286 0.0079364286 0.0000000000 1.0</span><br style="font-family: monospace;"><span style="font-family: monospace;"> 0.0000000000 0.0000000000 0.0000000000 1.0</span><br style="font-family: monospace;"><br style="font-family: monospace;"><span style="font-family: monospace;">-- </span><br style="font-family: monospace;"><span style="font-family: monospace;">Thank you and Best Regards;</span><br style="font-family: monospace;"><span style="font-family: monospace;">*Karim Elgammal*</span><br style="font-family: monospace;"><span style="font-family: monospace;">PhD at KTH.</span><br style="font-family: monospace;"><span style="font-family: monospace;">-------------- next part --------------</span><br style="font-family: monospace;"><span style="font-family: monospace;">An HTML attachment was scrubbed...</span><br style="font-family: monospace;"><span style="font-family: monospace;">URL: </span><a href="http://pwscf.org/pipermail/pw_forum/attachments/20140819/0cdc699b/attachment-0001.html" target="_blank" id="yui_3_16_0_1_1408445813839_2376" style="margin: 0px; padding: 0px; text-decoration: underline; background-color: transparent; color: rgb(25, 106, 212); outline: none; font-family: monospace;">http://pwscf.org/pipermail/pw_forum/attachments/20140819/0cdc699b/attachment-0001.html </a><br style="font-family: monospace;"><br style="font-family: monospace;"><span style="font-family: monospace;">-----------------------------</span><br></div></div></div></div></body></html>