<div dir="ltr">Hi Giuseppe,<br><div>Thank you very much for your detailed reply. I followed the instructions and was able to complete the SCF calculation. Also, I did an NSCF calculation using the same combination you suggested as a pre-step to perform the band calculation. My ultimate aim is to get the band gap using a hybrid functional such as PBE0.</div><div><br></div><div>However, I am not able to run the band calculation with this combination got an error like below:</div><div><br></div><div><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span> </span>Error in routine exx_grid_init (1):</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span> </span>wrong EXX q grid</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span> </span>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span></p>
<br></div><div>It seems the k-points grid I am using is not suitable for EXX calculation although I used the same grid for PBE and it was perfect. I am sure someone in the forum had performed band structure using hybrid functional and would be able to help me resolve this. Any help would be highly appreciated.</div><div><br></div><div>Here is my input for band calculation using PBE0</div><div><br></div><div>------------------------------------------</div><div><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">&control</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span> </span>restart_mode='from_scratch'</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span> </span>calculation='bands'</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span> </span>prefix='Ethyne-Anthracene',</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span> </span>pseudo_dir = '/home/rb1820/QE-PP/NC',</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span> </span>outdir='./scratch'</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">/</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">&system</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span> </span>ibrav = 0,</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span> </span>tot_charge=0,</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span> </span>nat=36,</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span> </span>ntyp=2,</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span> </span>ecutwfc = 90,</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span> </span>ecutfock= 150,</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span> </span>input_dft='pbe0'</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span> </span>vdw_corr='grimme-d2',</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span> </span>nbnd = 60</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">/</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">&electrons</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">electron_maxstep = 1000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">mixing_beta=0.7</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">diagonalization='david'</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">diago_david_ndim = 2</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">conv_thr=1.0d-8</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">/</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">&ions</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">/</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">&CELL</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">cell_dynamics='bfgs',</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span> </span>press = 0.0</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">cell_dofree = 'x',</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">/</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">ATOMIC_SPECIES</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">H <span> </span>1.008 <span> </span>H_ONCV_PBE-1.2.upf</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">C <span> </span>12.0107 <span> </span>C_ONCV_PBE-1.2.upf</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:13px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">ATOMIC_POSITIONS {angstrom}</span></p>
<br></div><div><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">K_POINTS { crystal }</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">11</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">-0.5<span> </span>0.0<span> </span>0.0 <span> </span>1.0</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">-0.4<span> </span>0.0<span> </span>0.0 <span> </span>1.0</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">-0.3<span> </span>0.0<span> </span>0.0 <span> </span>1.0</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">-0.2<span> </span>0.0<span> </span>0.0 <span> </span>1.0</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">-0.1<span> </span>0.0<span> </span>0.0 <span> </span>1.0</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span> </span>0.0<span> </span>0.0<span> </span>0.0 <span> </span>1.0</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span> </span>0.1<span> </span>0.0<span> </span>0.0 <span> </span>1.0</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span> </span>0.2<span> </span>0.0<span> </span>0.0 <span> </span>1.0</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span> </span>0.3<span> </span>0.0<span> </span>0.0 <span> </span>1.0</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span> </span>0.4<span> </span>0.0<span> </span>0.0 <span> </span>1.0</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span> </span>0.5<span> </span>0.0<span> </span>0.0 <span> </span>1.0</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:13px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">CELL_PARAMETERS {angstrom}</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span> </span>6.933462797 <span> </span>0.000000000 <span> </span>0.000000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span> </span>0.000000000<span> </span>20.000000000 <span> </span>0.000000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span> </span>0.000000000 <span> </span>0.000000000<span> </span>20.000000000</span></p>
---------------------------------------------------------------</div><div><br></div><div><br></div><div>Thanks </div><div><br></div><div>Rameswar Bhattacharjee</div><div>Georgetown University</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jan 11, 2023 at 3:21 AM Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><br>
Dear Rameswar Bhattacharjee<br>
I don't know if this is the actual source of error, but I strongly <br>
recommend to use norm-conserving pseudopotentials when performing EXX <br>
calculations. You have generally no speed-up with US because ecutrho <br>
is more or less often the same, and in your case you are using <br>
tremendously high (and likely useless) values for ecutwfc and ecutrho. <br>
Moreover, using NC you can finely tune the density basis set used to <br>
build Fock integrals with ecutfock, otherwise stuck to the ecutrho <br>
value. This combination of values is probably responsible for a very <br>
high memory request (the code prints an estimate at the beginning of <br>
the output). For example, *using C and H ONCV pseudopotentials*, you <br>
should be on the reasonably accurate side using<br>
<br>
ecutwfc=90.0<br>
ecutfock=135.0~180.0<br>
ecutrho is automatically fixed at ecutwfc*4=360.0 in the case of NC<br>
<br>
HTH<br>
Giuseppe<br>
<br>
Quoting Rameswar Bhattacharjee <<a href="mailto:rb1820@georgetown.edu" target="_blank">rb1820@georgetown.edu</a>>:<br>
<br>
> Hi Everyone,<br>
> I am trying to get a band structure using a hybrid functional. As suggested<br>
> previously in this forum I choose PBE0 functional with pbe-ultrasoft<br>
> pseudopotential. The calculation starts fine and scf iteration converges<br>
> smoothly. But the job is stuck and does not complete with the last line "ACE<br>
> projected onto 60 (nbndproj) and applied to 60 (nbnd) bands". I am<br>
> not sure what mistake I am making here or if it is just a memory issue as<br>
> no error message is printing. Any suggestion would be highly appreciated. I<br>
> am providing last few lines of the output and my input str for reference.<br>
> Thank you.<br>
><br>
> Last few lines of the scf output<br>
> -------------------------------<br>
><br>
> highest occupied, lowest unoccupied level (ev): -3.5627 -3.2294<br>
><br>
><br>
> ! total energy = -312.15802972 Ry<br>
><br>
> estimated scf accuracy < 3.2E-09 Ry<br>
><br>
><br>
> convergence has been achieved in 12 iterations<br>
><br>
><br>
> Using ACE for calculation of exact exchange<br>
><br>
><br>
> EXX grid: 4188907 G-vectors FFT dimensions: ( 100, 288, 288)<br>
><br>
> ACE projected onto 60 (nbndproj) and applied to 60 (nbnd) bands<br>
> ----------------------------------<br>
><br>
> Input str<br>
> ------------------------------<br>
><br>
> &control<br>
><br>
> restart_mode='from_scratch'<br>
><br>
> calculation='scf'<br>
><br>
> prefix='Test',<br>
><br>
> pseudo_dir = '/home/QE-PP',<br>
><br>
> outdir='./scratch'<br>
><br>
> /<br>
><br>
> &system<br>
><br>
> ibrav = 0,<br>
><br>
> tot_charge=0,<br>
><br>
> nat=36,<br>
><br>
> ntyp=2,<br>
><br>
> ecutwfc = 140,<br>
><br>
> ecutrho = 1400.0,<br>
><br>
> input_dft='pbe0'<br>
><br>
> vdw_corr='grimme-d2',<br>
><br>
> nbnd = 60<br>
><br>
> /<br>
><br>
> &electrons<br>
><br>
> electron_maxstep = 1000<br>
><br>
> mixing_beta=0.7<br>
><br>
> diagonalization='david'<br>
><br>
> diago_david_ndim = 2<br>
><br>
> conv_thr=1.0d-8<br>
><br>
> /<br>
><br>
> &ions<br>
><br>
> /<br>
><br>
> &CELL<br>
><br>
> cell_dynamics='bfgs',<br>
><br>
> press = 0.0<br>
><br>
> cell_dofree = 'x',<br>
><br>
> /<br>
><br>
> ATOMIC_SPECIES<br>
><br>
> H 1.008 H.pbe-rrkjus_psl.1.0.0.UPF<br>
><br>
> C 12.0107 C.pbe-n-rrkjus_psl.1.0.0.UPF<br>
><br>
><br>
> ATOMIC_POSITIONS {angstrom}<br>
><br>
><br>
> K_POINTS automatic<br>
><br>
> 12 1 1 0 0 0<br>
><br>
><br>
> CELL_PARAMETERS {angstrom}<br>
><br>
> 6.933462797 0.000000000 0.000000000<br>
><br>
> 0.000000000 20.000000000 0.000000000<br>
><br>
> 0.000000000 0.000000000 20.000000000<br>
><br>
> ----------------<br>
><br>
><br>
> Rameswar Bhattacharjee<br>
><br>
> Georgetown University<br>
<br>
<br>
<br>
GIUSEPPE MATTIOLI<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
Via Salaria Km 29,300 - C.P. 10<br>
I-00015 - Monterotondo Scalo (RM)<br>
Mob (*preferred*) +39 373 7305625<br>
Tel + 39 06 90672342 - Fax +39 06 90672316<br>
E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
<br>
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</blockquote></div>