Re: [Wien] SOC DOS Error

2015-09-29 Thread Paresh Chandra Rout
Thank you sir. I have not followed that step. I will do it and write you back . On Tue, Sep 29, 2015 at 12:00 PM, Peter Blaha wrote: > After lapw1 and BEFORE lapw2 you need: > > x lapwso -up -p > > On 09/29/2015 06:30 AM, Paresh Chandra Rout wrote: > >> First of

Re: [Wien] time difference among nodes

2015-09-29 Thread Elias Assmann
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 09/28/2015 01:58 PM, Luis Ogando wrote: > The problem is solved ! The solution was one suggested by Lyudmila > Dobysheva : reboot the nodes. We will never know the origin of the > problem, but, honestly, I do not care ! Good to hear that! So,

Re: [Wien] afm calculation - error in LAPW1 - during SCF cycle of AFM Calculation

2015-09-29 Thread Lyudmila Dobysheva
28.09.2015 19:45, Krishnaveni. S wrote: Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 1 'SELECT' - E-bottom -5.18127 E-top -200.0 Can some one suggest what I should be doing in this case please? You should make a search in the mailing archive of WIEN2k with

Re: [Wien] time difference among nodes

2015-09-29 Thread Luis Ogando
Hi Lyudmila, Thanks again ! I will ask them. All the best, Luis 2015-09-29 10:37 GMT-03:00 Lyudmila Dobysheva : > 29.09.2015 14:57, Laurence Marks wrote: > >> If it happens again, one thing to ask them to check is swap usage and >> how much memory is

Re: [Wien] SOC DOS Error

2015-09-29 Thread Peter Blaha
After lapw1 and BEFORE lapw2 you need: x lapwso -up -p On 09/29/2015 06:30 AM, Paresh Chandra Rout wrote: First of all thank you very much sir for replying me . I have run lapw1 -up -p and lapw1 -dn -p before entering into the lapw2 as you per your suggestion in archive. Still I am facing

Re: [Wien] time difference among nodes

2015-09-29 Thread Lyudmila Dobysheva
29.09.2015 14:57, Laurence Marks wrote: If it happens again, one thing to ask them to check is swap usage and how much memory is cached. ... Alternatively it was something else, a zombie, big log files or other things. Rebooting gets rid of a lot of system caches and helps I stand for losing

Re: [Wien] Im_eps

2015-09-29 Thread Peter Blaha
Broadening. On 09/29/2015 12:12 PM, emami seyyed amir abbas wrote: ِDear users I am trying to obtain imaginary and real part of Dielectric function. As i know these information can be find in case.joint and case.epsilon but the Im_eps_xx which is in both file have a different value. What is

Re: [Wien] time difference among nodes

2015-09-29 Thread Gavin Abo
From the top's sent before, it looks like the administrators might have configured the system with no swap: r1i1n2 Swap:0M total,0M used,0M free,10563M cached r1i1n3 Swap:0M total,0M used,0M free,23089M cached Keep in mind that having

[Wien] Need your attention please

2015-09-29 Thread sikander Azam
Resp. All I am a bit confused with some logic, please clear me on the following questions 1. what are the strengths and weaknesses of the DFT in contrast to the more traditional wave function approach 2. What are the properties of this “gas” I mean the “homogeneous electron gas” which

Re: [Wien] Can we perform layered AFM calculations with Wien2k?

2015-09-29 Thread pieper
Hello Krishnaveni Parthasarathy Yes you can - though admittedly I did not look up your reference, and I might misinterprete your idea of 'layered AFM'. And I suppose you consider collinear magnetic moments. If that is not the case you might look into the (unsupported) WienNCM. In general,

Re: [Wien] time difference among nodes

2015-09-29 Thread Luis Ogando
Hi Lyudmila, Unfortunately, they do not have "top mode 1" output corresponding to the problem period. Thanks again. All the best, Luis 2015-09-29 10:37 GMT-03:00 Lyudmila Dobysheva : > 29.09.2015 14:57, Laurence Marks wrote: > >> If it happens again, one

Re: [Wien] time difference among nodes

2015-09-29 Thread Luis Ogando
Dear Prof. Marks, Thanks ! I will send your message to the administrators ! All the best, Luis 2015-09-29 8:57 GMT-03:00 Laurence Marks : > If it happens again, one thing to ask them to check is swap usage and how > much memory is cached. On

Re: [Wien] time difference among nodes

2015-09-29 Thread Luis Ogando
Hi Elias, There were no other jobs in the specific queue I was using and the nodes are dedicated to that queue, so, it was the opportunity to reboot them without furious reactions from other users. After trying everything suggested by the Wien2k community, the administrators resignedly

[Wien] Im_eps

2015-09-29 Thread emami seyyed amir abbas
ِDear users I am trying to obtain imaginary and real part of Dielectric function. As i know these information can be find in case.joint and case.epsilon but the  Im_eps_xx which is in both file have a different value. What is the reason of this discrepancy? Regards

Re: [Wien] time difference among nodes

2015-09-29 Thread Laurence Marks
If it happens again, one thing to ask them to check is swap usage and how much memory is cached. On some of my nodes I have noticed that they do not always release cached memory, and can start swapping. If this happens the job will get very slow. The commands to use to clear the cache can be found