[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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>>     --
>>
>>                                            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
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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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