[Wien] required help in constructing supercell

[Peter Blaha]

Start with the bulk struct file.
Use supercell (under "single programs" in w2web) to generate a supercell.
rename the struct file to the proper "case"-name and eventually edit the file
to insert/remove atoms,...
initialize as usual.

Am 19.01.2012 01:51, schrieb arqum hashmi:
> Thanks Sir Blaha,
> i am very thankful to you.
> yes it works now after recompiling
> Sir i also asked one question
> please tell me can i calculate supercell, thin film structures and magnetic anisotropy using w2web interface? and how i calculate it using GU interface.
> because i canot find any options about these things on wien2k GU interface.
>
> i will be very very thankful to you.
> thanks and regards
> arqum hashmi
>
> *From:* Peter Blaha <pblaha at theochem.tuwien.ac.at>
> *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *Sent:* Wednesday, January 18, 2012 6:00 AM
> *Subject:* Re: [Wien] required help in constructing supercell
>
> cd $WIENROOT
> cd SRC_supercell
>
> check the file compile.msg
>
> eventually just recompile:
>
> make
> cp supercell ..
>
>
> Am 18.01.2012 08:09, schrieb arqum hashmi:
>  > Thanks Sir Mohaddeseh,
>  > i am very thankful to you for giving me suggestion.
>  > but it is not working also with changing name from TiC.struct to super.struct. it also give the error this
>  > Command not found.
>  > 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
>  > error: command /home/hashumi/WIEN2k/supercell supercell.def failed
>  > please tell me why this problem occured and how i can solve it.
>  > Thanks and regards
>  > Arqum Hashmi
>  >
>  >
>  >
> -----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
>  > *From:* mohaddeseh abbasnejad <m.abbasnejad at gmail.com <mailto:m.abbasnejad at gmail.com>>
>  > *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at <mailto:wien at zeus.theochem.tuwien.ac.at>>
>  > *Sent:* Tuesday, January 17, 2012 10:03 PM
>  > *Subject:* Re: [Wien] required help in constructing supercell TiC.struct to super.struct
>  >
>  > Dear Arqum hashmi,
>  >
>  > This is not a serious problem.
>  > You only need to change the name of "TiC" to the name of the directory you are working in.
>  > In your case, it should be changed to super.struct (instead of TiC.struct).
>  >
>  > Yours,
>  > Mohaddeseh
>  > --
>  > ---------------------------------------------------------
>  >
>  > Mohaddeseh Abbasnejad,
>  > Room No. 323, Department of Physics,
>  > University of Tehran, North Karegar Ave.,
>  > Tehran, P.O. Box: 14395-547- IRAN
>  > Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781
>  > Cellphone: +98 917 731 7514
>  > E-Mail: m.abbasnejad at gmail.com <mailto:m.abbasnejad at gmail.com> <mailto:m.abbasnejad at gmail.com <mailto:m.abbasnejad at gmail.com>>
>  > Website: http://physics.ut.ac.ir
>  >
>  > ---------------------------------------------------------
>  >
>  >
>  > 2012/1/18 arqum hashmi <arqumhashmi at yahoo.com <mailto:arqumhashmi at yahoo.com> <mailto:arqumhashmi at yahoo.com <mailto:arqumhashmi at yahoo.com>>>
>  >
>  > Dear Users
>  > i have problem in constructing supercell.
>  > as given in userguide i Create a new directory, copy the original TiC.struct file into it and when i run supercell it gives this error.
>  > hashumi at spin4:~/WIEN2k/TiC/super> x supercell
>  > cut: super.struct: No such file or directory
>  > /home/hashumi/WIEN2k/supercell: Command not found.
>  > 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
>  > error: command /home/hashumi/WIEN2k/supercell supercell.def failed
>  >
>  >
>  > Please can anyone tell me about his problem and how can i solve it. i will be very thankful to you.
>  >
>  > Thanks and regards
>  > Arqum hashmi
>  >
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> --
>
> P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at <mailto:blaha at theochem.tuwien.ac.at> WWW: http://info.tuwien.ac.at/theochem/
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------