[Wien] problem in creating input for dmftproj from wien2k

wasim raja Mondal wasimr.mondal at gmail.com
Tue Apr 30 13:05:47 CEST 2013


Dear sir
           sorry for asking silly question . I have created almblm.coeff.
This is the output file....

root at chimera:~/new_calculation# x lapw2 -almd
<U|U> :  1  0    1.000000

<U|U_dot> :  1  0    0.000000

<U_dot|U_dot> :  1  0    0.014008

           0           2 F T F
           0           2 F T F
 Semicore for L=            0

<U_LO|U_LO> :  1  0    1.000000

<U|U_LO> :  1  0    0.121592

<U_dot|U_LO> :  1  0   -0.081938

 End semicore

 nLO_prn =            1
<U|U> :  1  1    1.000000

<U|U_dot> :  1  1    0.000000

<U_dot|U_dot> :  1  1    0.454516

           1           2 F T F
           1           2 F T F
 Semicore for L=            1

<U_LO|U_LO> :  1  1    1.000000

<U|U_LO> :  1  1    0.364169

<U_dot|U_LO> :  1  1    0.622060

 End semicore

 nLO_prn =            1
<U|U> :  1  2    1.000000

<U|U_dot> :  1  2    0.000000

<U_dot|U_dot> :  1  2    0.198437

           2           1 F F F
 nLO_prn =            0
<U|U> :  1  3    1.000000

<U|U_dot> :  1  3    0.000000

<U_dot|U_dot> :  1  3    0.004123

 nLO_prn =            0
<U|U> :  2  0    1.000000

<U|U_dot> :  2  0   -0.000000

<U_dot|U_dot> :  2  0    0.025440

           0           2 F T F
           0           2 F T F
 Semicore for L=            0

<U_LO|U_LO> :  2  0    1.000000

<U|U_LO> :  2  0    0.974307

<U_dot|U_LO> :  2  0    0.035891

 End semicore

 nLO_prn =            1
<U|U> :  2  1    1.000000

<U|U_dot> :  2  1   -0.000000

<U_dot|U_dot> :  2  1    0.048156

           1           1 F F F
 nLO_prn =            0
<U|U> :  2  2    1.000000

<U|U_dot> :  2  2   -0.000000

<U_dot|U_dot> :  2  2    0.003584

 nLO_prn =            0
<U|U> :  2  3    1.000000

<U|U_dot> :  2  3   -0.000000

<U_dot|U_dot> :  2  3    0.001130

 nLO_prn =            0
 MODUS=ALMD
 ALMBLM coeff. have been printed. lapw2 stop
 LAPW2 END
0.3u 0.2s 0:00.96 62.5% 0+0k 15336+3312io 61pf+0w
root at chimera:~/new_calculation#




Regards
wasim


On Tue, Apr 30, 2013 at 12:43 PM, wasim raja Mondal <wasimr.mondal at gmail.com
> wrote:

> 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
>>>
>>>
>>>
>>>         ______________________________**___________________
>>>         Wien mailing list
>>>         Wien at zeus.theochem.tuwien.ac._**_at
>>>         <mailto:Wien at zeus.theochem.**tuwien.ac.at<Wien at zeus.theochem.tuwien.ac.at>
>>> >
>>>         http://zeus.theochem.tuwien.__**ac.at/mailman/listinfo/wien<http://ac.at/mailman/listinfo/wien>
>>>
>>>         <http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>>> >
>>>         SEARCH the MAILING-LIST at:
>>>         http://www.mail-archive.com/__**wien@zeus.theochem.tuwien.ac._**
>>> _at/index.html<http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac.__at/index.html>
>>>         <http://www.mail-archive.com/**wien@zeus.theochem.tuwien.ac.**
>>> at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>>> >
>>>
>>>
>>>     --
>>>
>>>                                            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 <blaha at theochem.tuwien.ac.at>>
>>>    WWW:
>>>     http://info.tuwien.ac.at/__**theochem/<http://info.tuwien.ac.at/__theochem/>
>>>     <http://info.tuwien.ac.at/**theochem/<http://info.tuwien.ac.at/theochem/>
>>> >
>>>     ------------------------------**__----------------------------**
>>> --__--------------
>>>     ______________________________**___________________
>>>     Wien mailing list
>>>     Wien at zeus.theochem.tuwien.ac._**_at
>>>     <mailto:Wien at zeus.theochem.**tuwien.ac.at<Wien at zeus.theochem.tuwien.ac.at>
>>> >
>>>     http://zeus.theochem.tuwien.__**ac.at/mailman/listinfo/wien<http://ac.at/mailman/listinfo/wien>
>>>
>>>     <http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>>> >
>>>     SEARCH the MAILING-LIST at:
>>>     http://www.mail-archive.com/__**wien@zeus.theochem.tuwien.ac._**
>>> _at/index.html<http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac.__at/index.html>
>>>     <http://www.mail-archive.com/**wien@zeus.theochem.tuwien.ac.**
>>> at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>>> >
>>>
>>>
>>>
>>>
>>>
>>> ______________________________**_________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at>
>>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/**
>>> wien at zeus.theochem.tuwien.ac.**at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>>>
>>>
>> --
>>
>>                                       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/**
>> theochem/ <http://info.tuwien.ac.at/theochem/>
>> ------------------------------**------------------------------**
>> --------------
>> ______________________________**_________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at>
>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/**
>> wien at zeus.theochem.tuwien.ac.**at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130430/0f6b85b6/attachment.htm>


More information about the Wien mailing list