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.bierm...@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@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@chimera:~/new_calculation# > > > > > > > > > > Regards > > wasim > > > > > > On Tue, Apr 30, 2013 at 12:43 PM, wasim raja Mondal < > wasimr.mon...@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 < > > > pbl...@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 > > >>> <pbl...@theochem.tuwien.ac.at <mailto:pblaha@theochem.**tuwien.ac.at > <pbl...@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 > > >>> w...@zeus.theochem.tuwien.ac._**_at > > >>> <mailto:Wien@zeus.theochem.**tuwien.ac.at< > Wien@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/__**w...@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/**w...@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. 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