[Wien] supercell

2013-01-08 Thread Mohamed ouaissa
correct to use B as the target lattice, or should the P lattice be used to split the 4e site for spacegroup 51 Pmma having P lattice? What about if i will use a supercell 2, 1, and 1 or 2, 2, and 1 or 2, 2, and 2 ?? Thanks in advance for your response. Mohamed Ouaissa -- next

[Wien] supercell

2013-01-09 Thread Mohamed ouaissa
workshop at pennstate (http://www.wien2k.at/) Checkout my "getting started" document and maybe you can then understand the meaning of P,B or F in supercell. Am 09.01.2013 00:27, schrieb Mohamed ouaissa: > Dear wien2k users, > > I want to dope an element Y into the inverse spinel s

[Wien] warning: !!! Struct file is not consistent with space group found

2013-01-12 Thread Mohamed ouaissa
Hi Gavin, Can you try this link convert and edit structure and tell me your opinion please and if it can help us: http://www.cryst.ehu.es/cgi-bin/cryst/programs/mcif2vesta/index.php just check it offers to add atoms and change the symmetry. I would like to know your opinion. Thanks in advance f

[Wien] Commandline: x nn

2012-04-29 Thread Mohamed ouaissa
Dear Users, This is the first time i m emailing you as i m a new user of wien2k, when i have started with TiC it giving me this error, i dont know from where came this error , if it has something to do with the installation or i missed something, but i have wrote everything in the userguide abou

[Wien] Re : Commandline: x nn

2012-05-06 Thread Mohamed ouaissa
also check the compile.msg file in the directory >/home/mohamed/wien2k/SRC_nn in a text editor for details as there may be a >problem with your compiler options in siteconfig (under selection O). > > >On 4/29/2012 5:09 AM, Mohamed ouaissa wrote: >Dear Users, >>This is t

[Wien] hup: command not found

2012-05-12 Thread Mohamed ouaissa
Dear users of wien2k, I have reinstalled wien2k now it's giving me in calculation "" hup: command not found "" while calculation , can anyone tell me please what does it mean or? how can i solve this problem. Thanks in advance for your help. Mohamed Ouaissa

[Wien] magnetic with Wien2k

2012-10-12 Thread Mohamed ouaissa
step or there is another step where i will know it: lstart (20:40:42) SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) Thanks in advance for your response. Mohamed Ouaissa -- next part

[Wien] struct file

2012-10-17 Thread Mohamed ouaissa
?Dear WIEN Users, ?I want to calculate NiFe2O4, which have a spinel crystal structure. ?But I always do not generate the right structure file. ?Who can help me, or tell me the struct file of NiFe2O4. ?Thank you very much. ? ?Looking forwards in here. -- next part -- An HT

[Wien] LAPW2 END

2012-10-21 Thread Mohamed ouaissa
Dear WIEN2k users, when i start runsp_lapw it stops after LAPW2 as it shown below: hup: Command not found. ?LAPW0 END ?LAPW1 END ?LAPW1 END ?LAPW2 END who can tell me what i should do or where i did a mistake? Thanks in advance for your response. Mohamed -- next part -- An

[Wien] LAPW2 END

2012-10-22 Thread Mohamed ouaissa
Mailing list for WIEN2k users Envoy? le : Lundi 22 octobre 2012 14h46 Objet?: Re: [Wien] LAPW2 END 21.10.2012 15:02, Mohamed ouaissa ?: > when i start runsp_lapw it stops after LAPW2 as it shown below: > hup: Command not found. >? LAPW0 END >? LAPW1 END >? LAPW1 END >? L

[Wien] LAPW2 END

2012-10-22 Thread Mohamed ouaissa
tted',0 ?6,'NiFe2O4.output1up','unknown','formatted',0 10,'./NiFe2O4.vectorup', 'unknown','unformatted',9000 11,'NiFe2O4.energyup', 'unknown','formatted',0 18,'NiFe2O4.vspup',?? 'old&#x