[Wien] Error coming from .timeso_X

hat all other programs (the whole run_lapw with no "so" switch, lapw0, lapw1 and lapw2 work in parallel perfectly for me). Best regards Maciej Polak ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailm

Re: [Wien] Problem with k-parallel

Dear Prof. Blaha, Thank you very much for your support. I changed the code according to your suggestions and it seems to work better now. I will be testing it though and let you know if any other issues arise. Thanks again, Best regards, Maciej Polak On 03/09/2016 05:06 PM, Peter Blaha

Re: [Wien] Problem with k-parallel

(tmp_dir: Undefined variable.). What is the meaning of this variable? Thank you again for finding the time to reply to my email. Best regards, Maciej Polak P.S In case you need it, I post the unmodified part of my code: set i = 1 while ($i <= $maxproc) # if ($debug > 0) echo -n "$i &qu

[Wien] Problem with k-parralel

a few tries this exact same case will eventually finish correctly. Thank you for your help Maciej Polak ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http

[Wien] Problem with k-parallel

, because after a few tries this exact same case will eventually finish correctly. Thank you for your help Maciej Polak ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST

Re: [Wien] Problem with parallel OPTIC

fo that you might need. Best regards, Maciej Polak P.S. the answers to your other questions: 1. All the files that are created after "x optic -p" is executed: -rw--- 1 mpolak grant045 172 04-23 02:53 .script -rw--- 1 mpolak grant045 17 04-23 02:53 .running.100962

[Wien] Problem with parallel OPTIC

lem. Best regards, Maciej Polak Wroclaw University of Science and Technology si F LATTICE,NONEQUIV.ATOMS: 1 MODE OF

Re: [Wien] fold2Bloch installation problem.

, WIEN2k is no longer needed. As for the klist_band file generator. I'm working on that intensively and I believe it should be ready in a week or two. The stage it is at now is definitely not user friendly but i'm working on that too. I will let you know when its finished. Best regards Maciej

Re: [Wien] NMATMAX

Everything is OK, that only means that you have a complex calculation, in which case the NMATMAX is in addition reduced by sqrt(2), so you have 13000*sqrt(36/2)=55154. You should read the users guide, its all there (page 213). Try 64 cores. Best regards Maciej Polak On 07/12/2016 08:26 PM

Re: [Wien] Error coming from .timeso_X

, so I appreciate any further help. Best regards Maciej Polak On 06/30/2016 10:10 AM, Lyudmila Dobysheva wrote: > 29.06.2016 22:07, Maciej Polak wrote: > > > I'm curious though, how does it get there? > > > > I am not a specialist in commands of shel

Re: [Wien] Error coming from .timeso_X

1 Thank you! Best regards Maciej Polak On 06/29/2016 01:28 PM, Lyudmila Dobysheva wrote: 29.06.2016 12:11, Maciej Polak wrote: I have trouble with running run_lapw with the "so" switch in parallel. I narrowed down the origin of this error to be located in .time

Re: [Wien] Manually generate klist file

awk (C would be similar) I use something like: /printf("%15d%5d%5d%5d%5.1f\n",$x,$y,$z,$common,2.0)/) so keep that in mind, and don't forget to put "END" at the end. Best regards Maciej Polak On 07/02/2016 12:37 AM, Niraj Aryal wrote: Dear Wien2k experts After successf

Re: [Wien] What's the correct procedure for mBJ calculation

will never be dissapointed, it tells you everything you need to know. Only if you really don't understand something, go to other places. And if you run init_mbj_lapw it tells you to save in the same way as the userguide. Best regards Maciej Polak On 11/13/2016 11:53 PM, Abderrahmane Reggad

Re: [Wien] What's the correct procedure for mBJ calculation

a problem of 1.2eV difference), do it as it says in the userguide by modifying the grr file. Best regards Maciej Polak On 11/14/2016 12:26 AM, Abderrahmane Reggad wrote: Thank you Mr Polak for your answer Yes, you are about the userguide as a unique reference. I have followed the procedure of

Re: [Wien] x lapw2 -p asking for password to nodes

Sorry, the first sentence should read lapwso: why does "x lapw0 -p", "x lapw1 -p" and "x lapwso -p" work every time? W dniu 12/10/17 04:25 Maciej Polak <maciej.po...@pwr.edu.pl> napisał: > > Thank you for your answer, but do you know then why does &qu

[Wien] x lapw2 -p asking for password to nodes

Is there a fix to this? If i'm not mistaken, this issue started with WIEN2k 16.1 and persists through version 17.1. All other parts i use (lapw0,1 and lapwso) work as expected with no problems. I would really appreciate help in this matter. Best regards Maciej Polak __

Re: [Wien] x lapw2 -p asking for password to nodes

ng works perfectly, except for "x lapw2 -p", which used to run no problems on version 14.2. Best regards Maciej Polak W dniu 11/10/17 21:12 Laurence Marks <l-ma...@northwestern.edu> napisał: > > > This is local to your cluster. You almost need to talk to your sysadmins

Re: [Wien] x lapw2 -p asking for password to nodes

are suited to my cluster. Easy and quick fix. Thank you once again, Best regards Maciej Polak W dniu 12/10/17 04:28 Maciej Polak <maciej.po...@pwr.edu.pl> napisał: > > Sorry, the first sentence should read lapwso: why does "x lapw0 -p", "x lapw1 > -p" a