[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
> > >>>
> > >>>
> > >>>
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