Re: [Wien] formation energy

2015-09-25 Thread Stefaan Cottenier
I am interested in the formation energy. I've searched the mailing address, but I still can't get it. I found the definition of formation energy is like this (Ga15MnN16 for example) : formation energy = total ENE of Ga15MnN16 -15*total ENE for Ga metal in standard state structure - 1* total EN

Re: [Wien] time difference among nodes

2015-09-25 Thread Elias Assmann
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Sounds like a nasty problem … In terms of strategy, I think the first thing should be to find out if the node is really to blame. If so, you have to convince the admins and/or find a way to avoid it. If not, you can turn to figuring out whatever els

Re: [Wien] time difference among nodes

2015-09-25 Thread Pawel Lesniak
Hello, I'd suggest trying three things. First of all - does your cluster allow running interactive jobs? If yes, than you should create an interactive job to run /bin/bash. I'm not familiar with PBS, but in SGE/OGE if you print cluster queues with "qstat -f" you'll see "I" in column qtype whi

Re: [Wien] Runtime error in WIENNCM

2015-09-25 Thread Fecher, Gerhard
Dear Bramhachari, It seems this is an issue of the ifort 13 compiler, I don't have the problem with the 11 version that i used a long time ago, but only with 13 (actually I don't have other versions installed, unfortunately) I did not find fast where the problem is located, maybe you can use a ne

Re: [Wien] Serial installation of WIENncm

2015-09-25 Thread Fecher, Gerhard
Dear Subhasis I have the same problem when using ifort 13.x.x but not with 11.x.x try a newer version of the compiler Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question

[Wien] Requestion: Problem in Gap

2015-09-25 Thread Marzieh Gh
Dear Prof.Blaha & Tran I'm calculating electronic band structure of KTiOPO4 & isostructural crystals by using YSPBE0(with α opt. KTP crystals are semiconductors, But my calculations show metallic. According to these calculations the bottom of the conduction band crosses the fermi level,The gap

Re: [Wien] Requestion: Problem in Gap

2015-09-25 Thread Laurence Marks
If you look at your file, you have 248 states in the first part of case.scf, and 48 later. Check the second line of your case.in2, which will be (different values) something like -14.001104.00 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave Put a space or two before the second numb