[Wien] problem in creating input for dmftproj from wien2k
wasim raja Mondal
wasimr.mondal at gmail.com
Tue Apr 30 09:13:52 CEST 2013
Dear sir,
I have just taken TiC example from user guide and run for
non-spin polarised calculation.
Regards
wasim
On Tue, Apr 30, 2013 at 12:12 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:
> 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<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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>> --
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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
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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 WWW: http://info.tuwien.ac.at/**
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