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. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >> Email: bl...@theochem.tuwien.ac.at >> <mailto:blaha@theochem.tuwien.**ac.at <bl...@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 >> 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> >> > >> >> >> >> >> >> ______________________________**_________________ >> Wien mailing list >> w...@zeus.theochem.tuwien.ac.**at <Wien@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/** >> 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. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/** > theochem/ <http://info.tuwien.ac.at/theochem/> > ------------------------------**------------------------------** > -------------- > ______________________________**_________________ > Wien mailing list > w...@zeus.theochem.tuwien.ac.**at <Wien@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/** > w...@zeus.theochem.tuwien.ac.**at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> >
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