[Wien] problem in creating input for dmftproj from wien2k
Peter Blaha
pblaha at theochem.tuwien.ac.at
Tue Apr 30 08:42:20 CEST 2013
Mixing spin-polarized and non-spinpolarized calculations ??
(run_lapw and runsp_lapw )
On 04/30/2013 07:45 AM, wasim raja Mondal wrote:
> Dear Prof. Peter Blaha
>
> I have gone through the shell-script of the user-guide. I found -almd
> flag and -qdmft flag for the dmft. But i am not getting how to run. I
> will start with the usual process as described in the quick start part
> in the user guide and going in the the session directory and type in the
> terminal lapw2 -almd command. I tried this and got the error.
>
> Error in LAPW2
> 'LAPW2' - can't open unit: 18
> 'LAPW2' - filename: wien.vsp
> 'LAPW2' - status: old form: formatted
>
> I do not know the correct process. Please help me.
>
> Regards
> wasim
>
>
> On Fri, Apr 26, 2013 at 7:09 PM, Peter Blaha
> <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> wrote:
>
> Check the UG. These two files are ceated ONLY when using a special
> switch/input for lapw2.
>
>
> On 04/26/2013 02:48 PM, wasim raja Mondal wrote:
>
> Dear Prof. peter blaha and wien2k experts,
>
> I have installed wien2k_12 version in my ubuntu desktop. I have
> run the
> TiC example. I want to do LDA+DMFT calculation. For that I will
> take the
> output of wien2k and run dmftproj which is a part of TRIQS (I have
> installed it). According to the dmftproj manual, after succesful
> run of
> runscf there will be created two file. One is case.almblm and
> another is
> case.dmftsym. The last file that is case.dmftsym has been
> created but
> nothing is there inside the file and another file (case.almblm)
> has not
> been created. what should i do for creating the input file for
> dmftproj.
> I am giving the dayfile of my scf run of TiC. Please help me.
>
> Regards
> wasim
>
> hup: Command not found.
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE END
> MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 2 ETEST: 0 CTEST: 0
> hup: Command not found.
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE END
> MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 3 ETEST: 0 CTEST: 0
> hup: Command not found.
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE END
> MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 4 ETEST: .1092254750000000 CTEST: .4629260
> hup: Command not found.
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE END
> MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 5 ETEST: .0816757200000000 CTEST: .1775404
> hup: Command not found.
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE END
> MIXER END
> ec cc and fc_conv 0 1 1
>
> in cycle 6 ETEST: .0194563700000000 CTEST: .1804727
> hup: Command not found.
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE END
> MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 7 ETEST: .0026946250000000 CTEST: .0759627
> hup: Command not found.
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE END
> MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 8 ETEST: .0030816400000000 CTEST: .0208062
> hup: Command not found.
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE END
> MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 9 ETEST: .0003383600000000 CTEST: .0072849
> hup: Command not found.
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE END
> MIXER END
> ec cc and fc_conv 1 1 1
>
> > stop
>
>
>
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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:
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> <http://info.tuwien.ac.at/theochem/>
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--
P.Blaha
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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 WWW:
http://info.tuwien.ac.at/theochem/
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