Re: [Wien] SOC DOS Error

2015-09-28 Thread Paresh Chandra Rout
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 the same problem . But I would like to let you know that I have run x *lapw1 -up -p *and x* lapw1 -dn -p

Re: [Wien] Requestion:Problem in Gap value??(semiconductor not mettalic)

2015-09-28 Thread Marzieh Gh
Dear Blaha Yes, case.in2c file exist -- Marzieh Ghoohestani PhD Student of Computational Nano Physics Nano Research Center, Department of Physics University of Technology, Isfahan, Iran ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

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

2015-09-28 Thread Krishnaveni. S
Ref: Electronic Structure, Chemical Bonding, and Finite-Temperature Magnetic Properties of Full Heusler Alloys Authors: YASEMIN KURTULUS, MICHAEL GILLE├čEN, RICHARD DRONSKOWSKI* DOI 10.1002/jcc.20308 online in Wiley InterScience (www.interscience.wiley.com). Ref to the article (Page 93)

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

2015-09-28 Thread Krishnaveni. S
Dear wein 2k users, Greetings. I have been working on full heusler alloys. I have performed optimization calculation for a compound in non magnetic and in spin polarisation (FM state). I I also wanted to perform AFM calculation. With the help of the user guide and with some mail threads in the

[Wien] SOC DOS Error

2015-09-28 Thread Paresh Chandra Rout
Dear all, While doing *DOS* calculation in *spin-orbit coupling *case, I encounter with an error with message running LAPW2 in parallel mode *calculating QTL's from parallel vectors* *FERMI - Error* 0.201u 0.051s 0:00.39 64.1% 0+0k 0+8io 0pf+0w I ran all the command prompt systematically but

Re: [Wien] Photon energies in XES ...

2015-09-28 Thread Vladimir Timoshevskii
Dear Peter, I apologize for late reply - I was travelling with a very limited access to email ... Thank you very much for your clarification. Yes, I understand now, I was really mixing 2 different concepts - the spectrum quality (profile) and the energy of the core levels. If I understand you

[Wien] Requestion:Problem in Gap value??(semiconductor not mettalic)

2015-09-28 Thread Marzieh Gh
Dear Laurence Marks I put 4 spaces before the 496 in case.in2, my problem Did not solve. please help me again -- Marzieh Ghoohestani PhD Student of Computational Nano Physics Nano Research Center, Department of Physics University of Technology, Isfahan, Iran

Re: [Wien] Requestion:Problem in Gap value??(semiconductor not mettalic)

2015-09-28 Thread Peter Blaha
As far as I know, KTP is a material for frequency-doubling due to non-linear optical effects. This implies, that there should be no inversion symmetry. Consequently, the relevant file is case.in2c and not case.in2. In fact, a case.in2 file should not even exist ! lsi What do you see ?

Re: [Wien] time difference among nodes

2015-09-28 Thread Luis Ogando
Dear Wien2k community, I would like to thank so many hints ! 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 ! "There are more things in heaven and earth, Horatio,

Re: [Wien] SOC DOS Error

2015-09-28 Thread Gavin Abo
Did you run the lapw1 steps before that [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11340.html ]? On 9/28/2015 8:01 AM, Paresh Chandra Rout wrote: Dear all, While doing *DOS* calculation in *spin-orbit coupling *case, I encounter with an error with message running