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
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
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
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
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
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
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
?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
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
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
tted',0
?6,'NiFe2O4.output1up','unknown','formatted',0
10,'./NiFe2O4.vectorup', 'unknown','unformatted',9000
11,'NiFe2O4.energyup', 'unknown','formatted',0
18,'NiFe2O4.vspup',?? 'old
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