<div dir="ltr"><div>The STDOUT shows the following;</div><div><br></div><div><br></div>hup: Command not found.<br>STOP LAPW0 END<br>STOP LAPW0 END<br>STOP LAPW1 END<br>STOP LAPW1 END<br>STOP LAPW2 END<br>STOP LAPW2 END<br>STOP CORE END<br>STOP CORE END<br>STOP OPEN FAILED<br>STOP OPEN FAILED<br>At line 379 of file l2main_tmp_.F (unit = 10, file = 'LCrT_HSE06_1k.vectorhfup')<br>Fortran runtime error: End of file<br><br>Error termination. Backtrace:<br>#0 0x15286257492d in ???<br>#1 0x1528625754c5 in ???<br>#2 0x152862575cad in ???<br>#3 0x15286277a35b in ???<br>#4 0x15286277adaf in ???<br>#5 0x15286277ae9c in ???<br>#6 0x15286277d5a8 in ???<br>#7 0x5639b652399e in ???<br>#8 0x5639b652c889 in ???<br>#9 0x5639b64d304e in ???<br>#10 0x1528621b909a in ???<br>#11 0x5639b64d30d9 in ???<br>#12 0xffffffffffffffff in ???<br><br>> stop error<br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 30 Sept 2021 at 19:59, Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at">fabien.tran@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">The standard output (e.g., STDOUT) if you still have it.<br>
<br>
________________________________________<br>
From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>><br>
Sent: Thursday, September 30, 2021 4:16 PM<br>
To: A Mailing list for WIEN2k users<br>
Subject: Re: [Wien] Query about HSE06<br>
<br>
The error file shows the error "Error in LAPW2" . should I send case.inhf<br>
<br>
On Thu, 30 Sept 2021 at 19:44, Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@tuwien.ac.at</a><mailto:<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@tuwien.ac.at</a>>> wrote:<br>
It is better to show the standard output and what is written in the non-empty error files if any.<br>
<br>
________________________________________<br>
From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>>> on behalf of shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a><mailto:<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>>><br>
Sent: Thursday, September 30, 2021 4:04 PM<br>
To: A Mailing list for WIEN2k users<br>
Subject: Re: [Wien] Query about HSE06<br>
<br>
Dear Sir,<br>
<br>
The SCF (with full Hybrid DFT) stops at the first cycle with the error<br>
start (Thu Sep 30 19:20:13 IST 2021) with lapw0 (400/99 to go)<br>
<br>
cycle 1 (Thu Sep 30 19:20:13 IST 2021) (400/99 to go)<br>
<br>
> lapw0 -grr (19:20:13) 201.1u 0.9s 1:18.91 256.1% 0+0k 0+731760io 0pf+0w<br>
> lapw0 (19:21:32) 167.0u 0.6s 0:56.97 294.3% 0+0k 0+211856io 0pf+0w<br>
> lapw1 -up -c (19:22:29) 277.6u 21.4s 1:19.85 374.5% 0+0k 32+171728io 0pf+0w<br>
> lapw1 -dn -c (19:23:49) 338.3u 48.0s 2:00.62 320.3% 0+0k 32+171728io 0pf+0w<br>
> lapw2 -up -fermi -c (19:25:50) 0.9u 0.0s 0:01.18 83.8% 0+0k 16+20232io 0pf+0w<br>
> lapw2 -dn -fermi -c (19:25:52) 0.9u 0.0s 0:00.97 103.0% 0+0k 0+20240io 0pf+0w<br>
> lapw2 -up -c (19:25:53) 19.0u 7.6s 0:11.34 235.8% 0+0k 8+124800io 0pf+0w<br>
> lapw2 -dn -c (19:26:05) 17.9u 8.5s 0:12.02 220.4% 0+0k 0+124792io 0pf+0w<br>
> lcore -up (19:26:17) 2.3u 0.0s 0:02.82 84.7% 0+0k 32+26072io 0pf+0w<br>
> lcore -dn (19:26:20) 2.2u 0.0s 0:02.76 82.6% 0+0k 8+26064io 0pf+0w<br>
> hf -up -mode1 -c (19:26:23) 0.0u 0.0s 0:00.05 0.0% 0+0k 2944+8io 7pf+0w<br>
> hf -dn -mode1 -c (19:26:24) 0.0u 0.0s 0:00.02 0.0% 0+0k 0+8io 0pf+0w<br>
> lapw2 -up -hf -c (19:26:24) 0.8u 0.0s 0:01.09 87.1% 0+0k 6120+20200io 13pf+0w<br>
error: command /usr/local/Wien2k/lapw2c uplapw2.def failed<br>
<br>
> stop error<br>
<br>
I am attaching the struct file here with this mail. I am using 1k point initially for testing.<br>
<br>
Looking forward to your advice.<br>
<br>
with regards,.<br>
<br>
On Thu, 30 Sept 2021 at 16:43, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>><mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>>>> wrote:<br>
And the manual says: use "AT LEAST" nband+1; but the recommendation is<br>
for sure to use some more, eg. 10 % more !!<br>
<br>
Am 9/30/21 um 1:09 PM schrieb Tran, Fabien:<br>
> The steps are correct. The number of occupied bands is indicated in case.scf (:BAN).<br>
> nband is a parameter like RKmax that has to be tested for convergence.<br>
><br>
> ________________________________________<br>
> From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>>>> on behalf of shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a><mailto:<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>><mailto:<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a><mailto:<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>>>><br>
> Sent: Thursday, September 30, 2021 12:56 PM<br>
> To: A Mailing list for WIEN2k users<br>
> Subject: Re: [Wien] Query about HSE06<br>
><br>
> Dear Prof. Tran,<br>
><br>
> I am describing the steps to run HSE06 below. Please correct me if I am wrong.<br>
> (1) Run a spin-polarized SCF with GGA.<br>
> (2) Save_lapw<br>
> (3) init_hf_lapw<br>
> (4) edit case.inhf to put the no. of bands at nband. The value of nband should be the number of occupied bands+1. But how to know the number of occupied bands?<br>
> (5) runsp_lapw -hf<br>
><br>
> Are these the correct sequence?<br>
><br>
> with regards,<br>
><br>
> On Wed, 29 Sept 2021 at 18:49, Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@tuwien.ac.at</a><mailto:<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@tuwien.ac.at</a>><mailto:<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@tuwien.ac.at</a><mailto:<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@tuwien.ac.at</a>>><mailto:<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@tuwien.ac.at</a><mailto:<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@tuwien.ac.at</a>><mailto:<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@tuwien.ac.at</a><mailto:<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@tuwien.ac.at</a>>>>> wrote:<br>
> Hybrid functionals can be used to calculate the shape of the unit cell (lattice<br>
> constants and angles), but not the position of atoms (the forces are not<br>
> implemented for hybrids).<br>
><br>
> How to prepare and run a calculation with hybrids is explained in sections<br>
> 4.5.9 and 7.7 of the user's guide.<br>
><br>
> ________________________________________<br>
> From: Tran, Fabien<br>
> Sent: Wednesday, September 29, 2021 3:10 PM<br>
> To: Tran, Fabien<br>
> Subject: [Wien] Query about HSE06<br>
><br>
> Dear Wien2k users,<br>
><br>
> I want to use HSE06 for an oxide material. From<br>
> the mailing list, I have come to know that HSE06 can not be used for<br>
> structural optimization & the optimized structure has to be obtained from<br>
> GGA. Please correct me if I am wrong.<br>
><br>
> My query is how to set up the case.inhf file for running HSE06? On page<br>
> 136 of the user guide it is written that Lambda=0.165 bohr-1, the results<br>
> are very close to that for HSE06. But what is the proper format of the<br>
> input file to use HSE06?<br>
><br>
> Any response is eagerly awaited.<br>
><br>
> with regards,<br>
><br>
> --<br>
> Dr. Shamik Chakrabarti<br>
> Research Fellow<br>
> Department of Physics<br>
> Indian Institute of Technology Patna<br>
> Bihta-801103<br>
> Patna<br>
> Bihar, India<br>
> _______________________________________________<br>
> Wien mailing list<br>
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> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
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><br>
><br>
> --<br>
> Dr. Shamik Chakrabarti<br>
> Research Fellow<br>
> Department of Physics<br>
> Indian Institute of Technology Patna<br>
> Bihta-801103<br>
> Patna<br>
> Bihar, India<br>
> _______________________________________________<br>
> Wien mailing list<br>
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><br>
<br>
--<br>
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a><mailto:<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>><mailto:<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a><mailto:<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>>><br>
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<br>
<br>
--<br>
Dr. Shamik Chakrabarti<br>
Research Fellow<br>
Department of Physics<br>
Indian Institute of Technology Patna<br>
Bihta-801103<br>
Patna<br>
Bihar, India<br>
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<br>
<br>
--<br>
Dr. Shamik Chakrabarti<br>
Research Fellow<br>
Department of Physics<br>
Indian Institute of Technology Patna<br>
Bihta-801103<br>
Patna<br>
Bihar, India<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>