<div dir="ltr"><div><font size="4">D<span class="gmail_default" style="font-size:large">ear Tran,</span></font></div><div><font size="4"><span class="gmail_default" style="font-size:large">I have loaded the Wien2k_19.1 version and I see all the bugs have been fixed.</span></font></div><div><font size="4"><span class="gmail_default" style="font-size:large">Will update here if I still encounter any issue.</span></font></div><div><font size="4"><span class="gmail_default" style="font-size:large"><br></span></font></div><div><font size="4"><span class="gmail_default" style="font-size:large">Bhamu</span></font></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Aug 11, 2019 at 12:40 AM <<a href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi,<br>
<br>
When the HF/hybrid calculation starts, a vector file (if present)<br>
generated from a previous calculation will be used. If it was<br>
generated with another k-mesh, then the HF/hybrid calculation will<br>
crash. In such a case, the solution is to delete this vector file with<br>
clean_lapw before run_lapw -hf ...<br>
<br>
Besides, you used 3x3x2 for both the normal k-mesh and the<br>
reduced one. This is useless (see UG).<br>
<br>
Recently, several bugs related to HF+SO with redklist/newklist were fixed:<br>
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18301.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18301.html</a><br>
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18306.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18306.html</a><br>
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18833.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18833.html</a><br>
<br>
FT<br>
<br>
On Friday 2019-08-09 08:20, Dr. K. C. Bhamu wrote:<br>
<br>
>Date: Fri, 9 Aug 2019 08:20:33<br>
>From: Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a>><br>
>Reply-To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
>To: A Mailing list for WIEN2k users <<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>><br>
>Subject: Re: [Wien] Fwd: YS-PBE0 with -so<br>
><br>
>Dear Tran,<br>
>(Wien2k_18.1 with mkl and fftw3.4 on a cluster).<br>
><br>
>I am getting error with hf(+so) scf.<br>
><br>
<br>
>What I followed is:<br>
><br>
>1. PBE+SO<br>
>2. save_lapw -d XXXX<br>
>3. init_hf_lapw and used reduced and nonshifted mesh 3 3 2 over the original 7 7 5 mesh (detailed inputs are appended below).<br>
>Here I did not increase the default Gmax which is 6 while in my original calculation it is 8. Should I increase it?<br>
>4. run_lapw -redklist -hf -p -so<br>
><br>
>I am getting Parallel HF error<br>
>cat *error:<br>
>error in hf<br>
>error in hf<br>
>error in hf<br>
>error in hf<br>
>error in hf<br>
>error in hf<br>
>** Error in Parallel HF<br>
>** testerror: Error in Parallel HF<br>
><br>
>Inputs for init_hf_lapw<br>
><br>
>Do you want to use a REDUCED k-mesh for HF (saving cpu-time) (Y/n) ?<br>
>y<br>
>This script runs 'x kgen' twice and generates equivalent meshes in the IBZ and FBZ.<br>
>How many k-points in the full BZ?<br>
>If you type 0 you can give 3 integers for nx,ny,nz<br>
>0<br>
>How many in x?<br>
>3<br>
>How many in y?<br>
>3<br>
>How many in z?<br>
>2<br>
> NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)<br>
> length of reciprocal lattice vectors: 0.549 0.549 0.387 0.000 0.000 0.000<br>
> Specify 3 mesh-divisions (n1,n2,n3):<br>
> Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)<br>
> 6 k-points generated, ndiv= 3 3 2<br>
>KGEN ENDS<br>
>0.007u 0.030s 0:00.04 75.0% 0+0k 0+240io 0pf+0w<br>
> 1 symmetry operations without inversion<br>
> NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)<br>
> length of reciprocal lattice vectors: 0.549 0.549 0.387 0.000 0.000 0.000<br>
> Specify 3 mesh-divisions (n1,n2,n3):<br>
> Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)<br>
> 18 k-points generated, ndiv= 3 3 2<br>
>KGEN ENDS<br>
>0.006u 0.026s 0:00.03 66.6% 0+0k 0+56io 0pf+0w<br>
>Give nx,ny,nz for the reduced mesh<br>
>nx=?<br>
>3<br>
>ny=?<br>
>3<br>
>nz=?<br>
>2<br>
> NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)<br>
> length of reciprocal lattice vectors: 0.549 0.549 0.387 0.000 0.000 0.000<br>
> Specify 3 mesh-divisions (n1,n2,n3):<br>
> Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)<br>
> 6 k-points generated, ndiv= 3 3 2<br>
>KGEN ENDS<br>
>0.004u 0.029s 0:00.03 66.6% 0+0k 0+40io 0pf+0w<br>
> 1 symmetry operations without inversion<br>
> NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)<br>
> length of reciprocal lattice vectors: 0.549 0.549 0.387 0.000 0.000 0.000<br>
> Specify 3 mesh-divisions (n1,n2,n3):<br>
> Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)<br>
> 18 k-points generated, ndiv= 3 3 2<br>
>KGEN ENDS<br>
>0.005u 0.024s 0:00.03 66.6% 0+0k 0+56io 0pf+0w<br>
>Now you can use run(sp)_lapw -hf -redklist ...<br>
>pbe.in0_grr and pbe.inhf and hf-kmesh prepared<br>
>Now do the hybrid calculation: run_lapw -hf -redklist ... <br>
><br>
>regards<br>
>Bhamu<br>
><br>
><br>
>On Thu, Aug 8, 2019, 13:40 <<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>> wrote:<br>
> Hi,<br>
><br>
> A few comments:<br>
><br>
> Using the "-redklist" option is for sure a very efficient<br>
> way to reduce the computational cost.<br>
><br>
> For post-SCF properties (optics, DOS, thermoelectric) which require<br>
> more k-points than for the normal SCF calculation, the option "-newklist"<br>
> is also extremely useful: after the normal SCF calculation<br>
> (and save_lapw), do just one iteration ("-newklist -i 1") with more<br>
> k-points, and then calculate the property.<br>
><br>
> "-redklist" and "-newklist" can be used simultaneously.<br>
><br>
> "-redklist" can be used for the normal SCF and/or for the<br>
> one-iteration step with more k-points.<br>
><br>
> As usual, the number of k-points is a parameter that needs to<br>
> be tested.<br>
><br>
> Your steps for DOS, band structure and optics look ok.<br>
><br>
> F. Tran<br>
><br>
> On Tuesday 2019-08-06 20:27, Dr. K. C. Bhamu wrote:<br>
><br>
> >Date: Tue, 6 Aug 2019 20:27:10<br>
> >From: Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a>><br>
> >Reply-To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
> >To: A Mailing list for WIEN2k users <<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>><br>
> >Subject: [Wien] Fwd: YS-PBE0 with -so<br>
> ><br>
> >Dear Tran<br>
> >I am performing YS-PBE0 on a scf (with -so) calculation with pbe-gga with Wien2k_18.1.<br>
> >I have few queries.<br>
> >A.<br>
> >1. My original scf(-so) has done with 7 7 5 shifted mesh. To reduce the computational cost I am using 3 3 2 mesh for YS-PBE0 (see appendix below<br>
> how I did it).<br>
> >Can we do this and if so then should we call it redklist?<br>
> ><br>
> >2.<br>
> >Again with a limited HPC facilities, how safer would be for the doss, band, optic calculations if we go with the 3 3 2 mesh?<br>
> >Also I want to use the same scf calculations for thermoelectric calculations without additional scf.<br>
> ><br>
> >3. Could you please correct me if I am doing any mistake in the below steps?<br>
> ><br>
> >I am curious to know in particular: in normal dft+so calculations we do a additional step as "lapwso" in between lapw1 and lapw2 -so.<br>
> >Is it okay here if we avoid both the steps i.e. lapw1 -so and lapwso for YS-PBE0+SO?<br>
> ><br>
> >Steps:<br>
> >x_lapw lapw2 -qtl -hf -so -p<br>
> >x_lapw tetra -hf -so<br>
> ><br>
> >run_bandplothf_lapw -p -qtl -redklist<br>
> >x_lapw spaghetti -hf -p -so<br>
> ><br>
> >x_lapw optic -hf -p -so<br>
> >x_lapw joint -hf -p -so<br>
> >x_lapw kram -p -so<br>
> ><br>
> >Appendix:<br>
> ><br>
> >$run_kgenhf_lapw<br>
> ><br>
> >If you type 0 you can give 3 integers for nx,ny,nz<br>
> >0<br>
> >How many in x?<br>
> >3<br>
> >How many in y?<br>
> >3<br>
> >How many in z?<br>
> >2<br>
> >Do you want to shift? (0=no, 1=shift)<br>
> >0<br>
> > NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)<br>
> > length of reciprocal lattice vectors: 0.549 0.549 0.387 0.000 0.000 0.000<br>
> > Specify 3 mesh-divisions (n1,n2,n3):<br>
> > Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)<br>
> > 6 k-points generated, ndiv= 3 3 2<br>
> >KGEN ENDS<br>
> >0.007u 0.038s 0:00.05 60.0% 0+0k 0+240io 0pf+0w<br>
> > 1 symmetry operations without inversion<br>
> > NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)<br>
> > length of reciprocal lattice vectors: 0.549 0.549 0.387 0.000 0.000 0.000<br>
> > Specify 3 mesh-divisions (n1,n2,n3):<br>
> > Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)<br>
> > 18 k-points generated, ndiv= 3 3 2<br>
> >KGEN ENDS<br>
> >0.001u 0.036s 0:00.04 75.0% 0+0k 0+56io 0pf+0w<br>
> ><br>
> ><br>
> >regards<br>
> >Bhamu<br>
> ><br>
> ><br>
> ><br>
> >_______________________________________________<br>
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</blockquote></div>