<div dir="auto"><div>Peter is far ahead of me on this, plus I am on travel at the moment so I will leave it to him.</div><div><br></div><div data-smartmail="gmail_signature">___<br>Professor Laurence Marks (Laurie)<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jun 11, 2024, 21:00 Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Seems the problem is in lapw2.<br>
<br>
You can see the NaN in clmval (interesting regular pattern of NaNs ? <br>
never seen before), but also in the scf files<br>
<br>
CHARGES OF NEW CHARGE DENSITY<br>
:NTO : INTERSTITIAL CHARGE = 2.378004<br>
:NPC : INTERSTITIAL CHARGE = 7.306670<br>
:NTO001: CHARGE SPHERE 1 = NaN<br>
:NTO002: CHARGE SPHERE 2 = NaN<br>
<br>
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 28.00000 NaN<br>
<br>
and<br>
:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = NaN (RMT= <br>
2.0000 )<br>
:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G<br>
:QTL001: 2.0618 5.9141 0.8627 0.0205 0.0000 0.0000 0.0000 0.5450 0.3177 <br>
0.0000 0.0000 0.0000<br>
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low <br>
E-f-low<br>
:EPL001: 1.9955 -3.1733 5.7461 -1.4841 0.0660 -0.0546 0.0032 <br>
-0.0845<br>
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi <br>
E-f-hi<br>
:EPH001: 0.0663 0.4050 0.1680 0.5027 0.7967 0.5209 0.0173 <br>
0.5616<br>
<br>
<br>
Interestingly, :QTL looks ok.<br>
This means the Alm, Blm, .. are ok, but your radial wave functions <br>
(atpar ?) are not.<br>
---------------<br>
<br>
I suggest you try another example in a new directory (maybe a case, <br>
which worked somewhere else.<br>
<br>
<br>
Am 11.06.2024 um 12:46 schrieb Pranjal Nandi:<br>
> Dear Peter,<br>
> <br>
> Hello.<br>
> <br>
> Yes, I do see NaN in clmval<br>
> <br>
> in the clmsum I do see a lot of lines like " CLM(R) FOR L 4 M= 4<br>
> <br>
> 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00<br>
> 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00"<br>
> <br>
> Does it indicate installation issue?If not, could you please tell the issue? It has been compiled using ifort.<br>
> <br>
> Here are the files :<br>
> <br>
> Clmsum<br>
> <br>
> <a href="https://ubarcelona-my.sharepoint.com/:u:/g/personal/pnandi_ub_edu/EaQibL3Dxi1Dl48Yhdrp3tcBFACeG4FLZV5o8zZK-kMhAw?e=TrqziQ" rel="noreferrer noreferrer" target="_blank">https://ubarcelona-my.sharepoint.com/:u:/g/personal/pnandi_ub_edu/EaQibL3Dxi1Dl48Yhdrp3tcBFACeG4FLZV5o8zZK-kMhAw?e=TrqziQ</a><br>
> <br>
> clmval<br>
> <br>
> <a href="https://ubarcelona-my.sharepoint.com/:u:/g/personal/pnandi_ub_edu/EUqIjDxthkRGpYY9a2q0ry4BFwsDmYvrGw_P7FoC9Ap4yg?e=7HRqBY" rel="noreferrer noreferrer" target="_blank">https://ubarcelona-my.sharepoint.com/:u:/g/personal/pnandi_ub_edu/EUqIjDxthkRGpYY9a2q0ry4BFwsDmYvrGw_P7FoC9Ap4yg?e=7HRqBY</a><br>
> <br>
> <br>
> With warm regards,<br>
> Pranjal<br>
> <br>
> -----Original Message-----<br>
> From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a>> On Behalf Of Peter Blaha<br>
> Sent: Tuesday, June 11, 2024 12:36 PM<br>
> To: <a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien@zeus.theochem.tuwien.ac.at</a><br>
> Subject: Re: [Wien] Re if : Expression Syntax. New installation in supercomputer. Need help.<br>
> <br>
> Check case.clmsum, case.clmval, case scf for any problematic number<br>
> (NaNs, of zeros .....)<br>
> <br>
> Check case.scfm and case.outputm<br>
> <br>
> Am 11.06.2024 um 11:44 schrieb Pranjal Nandi:<br>
>> Hi,<br>
>><br>
>> Cat *error tells Error in Mixer<br>
>><br>
>> Dayfile is as following.<br>
>><br>
>> Calculating TiC in /home/fs71973/pranjal222/WIEN2k/TiC<br>
>><br>
>> on l52.vsc.xcat with PID 3590388<br>
>><br>
>> using WIEN2k_23.2 (Release 9/3/2022) in<br>
>> /gpfs/data/fs71973/pranjal222/src/wien2k<br>
>><br>
>> start (Tue Jun 11 11:32:33 CEST 2024) with lapw0 (40/99 to<br>
>> go)<br>
>><br>
>> cycle 1 (Tue Jun 11 11:32:33 CEST 2024) (40/99 to go)<br>
>><br>
>>> lapw0 (11:32:33) 2.191u 0.050s 0:00.61 367.2% 0+0k 0+0io<br>
>>> 0pf+0w<br>
>><br>
>>> lapw1 (11:32:34) 7.745u 0.384s 0:02.10 386.6% 0+0k<br>
>>> 0+0io 0pf+0w<br>
>><br>
>>> lapw2 (11:32:37) 2.107u 0.234s 0:00.66 353.0% 0+0k<br>
>>> 0+0io 0pf+0w<br>
>><br>
>>> lcore (11:32:38) 0.013u 0.022s 0:00.04 75.0% 0+0k 0+0io<br>
>>> 0pf+0w<br>
>><br>
>>> mixer (11:32:38)<br>
>><br>
>> Intel MKL ERROR: Parameter 3 was incorrect on entry to DGEBAL.<br>
>><br>
>> 0.173u 0.033s 0:00.08 250.0% 0+0k 0+0io 0pf+0w<br>
>><br>
>> error: command /gpfs/data/fs71973/pranjal222/src/wien2k/mixer<br>
>> mixer.def failed<br>
>><br>
>>> stop error<br>
>><br>
>> Regards,<br>
>><br>
>> Pranjal<br>
>><br>
>><br>
>> *Subject:* Re: [Wien] Re if : Expression Syntax. New installation in<br>
>> supercomputer. Need help.<br>
>><br>
>> If Check-mixer has no content then something went very wrong -- it did<br>
>> not run a single cycle. Do cat *.error, at least one of the prior<br>
>> codes failed. Also look at *day file. You have to find the error code<br>
>> before we can say if it is an installation or user error<br>
>><br>
>> ---<br>
> <br>
> <br>
> <br>
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-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300<br>
Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank" rel="noreferrer">peter.blaha@tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer noreferrer" target="_blank">http://www.wien2k.at</a><br>
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</blockquote></div>