[Wien] lapwdm program with B3Pw91 functional

Dear WIEN2k developers and users I'm studying a magnetic case by B3Pw91 hybrid functional. In the UG B3PW91 is defined as follows: B3PW91: indxc=18 in case.in0. mode = HYBR and fraction = 0.2 in case.ineece So I change the indxc to 18 in the case.in0 file [yazdani@cm6 ]$ cat case.in0 TOT 18

Re: [Wien] QTL-B Errors with BaFe2P2 and LaFePO

Thanks for the suggestion and sorry for my late reply. I did some testing and had to reduce the sphere of Ba in 0.05 steps, otherwise it wouldn't converge. The history: Ba RMT: 2.6 QTL-B VALUE .EQ. 91.94070 in Band of energy 2.49025 ATOM=1 L= 1 Ba RMT: 2.5 QTL-B VALUE .EQ. 80.66238

Re: [Wien] lapwdm program with B3Pw91 functional

Hi, Any value between 0 and 1 for alpha in case.ineece can be chosen. For your problem with lapwdm I don't really know, but you have to make sure that: 1) you are running the two SCF calculations with the same and proper case.indmc 2) you modified case.indmc and not case.indm since apparently

Re: [Wien] lapwdm program with B3Pw91 functional

Dear Prof. Tran thanks for your reply 1) you are running the two SCF calculations with the same and proper case.indmc In brief, make sure that case.indmc is always correct. I checked the case.indmc. this file is same for two calculations( alpha=0.2 and alpha=0.1). [yazdani@case1]$ cat

Re: [Wien] mBJ error

Hi, I guess you are using gcc or some other non intel compiler... This is a syntax that works with ifort but is not a part of the fortran spec. You can make it work by replacing the (1X,    ,I10) with (9X,I10) But I'm not a fortran expert, so I'm not 100% sure if this is indeed equivalent.

Re: [Wien] QTL-B Errors with BaFe2P2 and LaFePO

Reducing the greed (what you called mixing parameter) is normally not appropriate. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has

[Wien] paper

hi every body, I need the paper that I paste its abstract here. I would appreciate if anyone can get it and send it to me thank you   Phys. Rev. B 16, 577–584 (1977)   Phase diagrams near the Lifshitz point. I. Uniaxial magnetization Abstract References Citing Articles (91) Page Images

[Wien] thanks to all

I got 17 people reply to my request and thanks to all. sorry for this unusual request. our university had a problem with renewing its institution member ship and that is why i was forced to make that request. thanks again to all___ Wien mailing list

Re: [Wien] paper

Is This 2md paper? The attachment is not. Please accept my best regards and wishes. Yours Ihab = Current Adressis: Dr Ihab A. Abdel-Latif, Physics Dept., College of Science, Najran University, P.O. 1988 Najran,Saudia Arabia Tel and Fax: 0096696675428779

Re: [Wien] mBJ error

replace it by (9X,I10) Am 06.12.2013 21:38, schrieb berber mo: Dear all I install the latest version of WIEN2k (13.1) I followed all the steps (MBJ) mentioned in userguide.. I chose the GaAs structure as an example but in the last step I have the following error: GaAs$ run_lapw -i 80 hup:

[Wien] Optic within GGA for correlated electron systems

Dear Prof. Blaha and Users for calculations of optic properties (page 157 of UG), in the metalic system we should put TETRA = 101. As you know GGA functional fails to find a gap for correlated electron systems and it predics a metallic behavior. My question is, should we put TETRA = 101 for

Re: [Wien] lapwdm program with B3Pw91 functional

Dear Prof. Tran Thanks for your help. I have problem with the case with alpha=0.1 when I use (l,s)-index=2 to calculate the spin contribution I drive good result [yazdani@cm6 case2]$ cat case2.ineece -9.0 2 emin natom 1 1 3 iatom nlorb lorb 2 1 3 iatom nlorb lorb HYBR