[Wien] problem in creating input for dmftproj from wien2k

wasim raja Mondal wasimr.mondal at gmail.com
Sat May 4 08:14:02 CEST 2013


Dear Sir and wien2k experts

           Thanks for your reply. The path of my wien2k main directory is
/opt/wien. According to the wien2triqs manula I have copied file
case.cf_f_mm2,case.cf_p_cubic, case.indmftpr, run_triqs and runsp_triqs
file to the /opt/wien/SRC_templates. My data directory where I am storing
all the data file is
/root/fresh_calculation/calculation_again/for_monday.In this directory
putting lapw -almd i have created case.dmftsym and case.almblm file. In
this directory I have put dmftproj, for run it is telling dmftproj command
not found.
What should i do. I have not install triqs in this machine. I have just
taken the dmftproj directory from other machine.


Regards
wasim


On Tue, Apr 30, 2013 at 7:28 PM, Silke Biermann <
Silke.Biermann at cpht.polytechnique.fr> wrote:

> Dear Wasim,
>
> what is your motivation for treating TiC within DMFT?
> That is, what states are you planning to correct?
>
> TiC is for sure not the ideal compound for a "first
> test case" for DMFT, since the entanglement of d and
> p-states will make the projectors highly non-trivial.
> Please be sure to have read and understood the corresponding
> section in:
> http://prb.aps.org/abstract/PRB/v80/i8/e085101
>
> If you just want to play with a simple test case,
> I would strongly recommand to switch e.g. to SrVO3
> (I believe there is a sample file somewhere in the
> TRIQS package.)
>
> Good luck!
> Silke
>
> On Tue, 30 Apr 2013, wasim raja Mondal wrote:
>
> > 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/20130504/9e3096a5/attachment.htm>


More information about the Wien mailing list