<div dir="ltr"><div><div>Dear Sir and wien2k experts<br><br></div> Thanks for your reply. The path of my wien2k main directory is /opt/wien. According to the wien2triqs manula I have copied file <br><tt class=""><span class="">case.cf_f_mm2,</span></tt><tt class=""><span class="">case.cf_p_cubic, </span></tt><tt class=""><span class="">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.<br>
</span></tt></div><div><tt class=""><span class="">What should i do. I have not install triqs in this machine. I have just taken the dmftproj directory from other machine.<br><br><br></span></tt></div><div><tt class=""><span class="">Regards<br>
</span></tt></div><div><tt class=""><span class="">wasim<br></span></tt></div><tt class=""><span class=""></span></tt></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, Apr 30, 2013 at 7:28 PM, Silke Biermann <span dir="ltr"><<a href="mailto:Silke.Biermann@cpht.polytechnique.fr" target="_blank">Silke.Biermann@cpht.polytechnique.fr</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Wasim,<br>
<br>
what is your motivation for treating TiC within DMFT?<br>
That is, what states are you planning to correct?<br>
<br>
TiC is for sure not the ideal compound for a "first<br>
test case" for DMFT, since the entanglement of d and<br>
p-states will make the projectors highly non-trivial.<br>
Please be sure to have read and understood the corresponding<br>
section in:<br>
<a href="http://prb.aps.org/abstract/PRB/v80/i8/e085101" target="_blank">http://prb.aps.org/abstract/PRB/v80/i8/e085101</a><br>
<br>
If you just want to play with a simple test case,<br>
I would strongly recommand to switch e.g. to SrVO3<br>
(I believe there is a sample file somewhere in the<br>
TRIQS package.)<br>
<br>
Good luck!<br>
Silke<br>
<div><div class="h5"><br>
On Tue, 30 Apr 2013, wasim raja Mondal wrote:<br>
<br>
> Dear sir<br>
> sorry for asking silly question . I have created almblm.coeff.<br>
> This is the output file....<br>
><br>
> root@chimera:~/new_calculation# x lapw2 -almd<br>
> <U|U> : 1 0 1.000000<br>
><br>
> <U|U_dot> : 1 0 0.000000<br>
><br>
> <U_dot|U_dot> : 1 0 0.014008<br>
><br>
> 0 2 F T F<br>
> 0 2 F T F<br>
> Semicore for L= 0<br>
><br>
> <U_LO|U_LO> : 1 0 1.000000<br>
><br>
> <U|U_LO> : 1 0 0.121592<br>
><br>
> <U_dot|U_LO> : 1 0 -0.081938<br>
><br>
> End semicore<br>
><br>
> nLO_prn = 1<br>
> <U|U> : 1 1 1.000000<br>
><br>
> <U|U_dot> : 1 1 0.000000<br>
><br>
> <U_dot|U_dot> : 1 1 0.454516<br>
><br>
> 1 2 F T F<br>
> 1 2 F T F<br>
> Semicore for L= 1<br>
><br>
> <U_LO|U_LO> : 1 1 1.000000<br>
><br>
> <U|U_LO> : 1 1 0.364169<br>
><br>
> <U_dot|U_LO> : 1 1 0.622060<br>
><br>
> End semicore<br>
><br>
> nLO_prn = 1<br>
> <U|U> : 1 2 1.000000<br>
><br>
> <U|U_dot> : 1 2 0.000000<br>
><br>
> <U_dot|U_dot> : 1 2 0.198437<br>
><br>
> 2 1 F F F<br>
> nLO_prn = 0<br>
> <U|U> : 1 3 1.000000<br>
><br>
> <U|U_dot> : 1 3 0.000000<br>
><br>
> <U_dot|U_dot> : 1 3 0.004123<br>
><br>
> nLO_prn = 0<br>
> <U|U> : 2 0 1.000000<br>
><br>
> <U|U_dot> : 2 0 -0.000000<br>
><br>
> <U_dot|U_dot> : 2 0 0.025440<br>
><br>
> 0 2 F T F<br>
> 0 2 F T F<br>
> Semicore for L= 0<br>
><br>
> <U_LO|U_LO> : 2 0 1.000000<br>
><br>
> <U|U_LO> : 2 0 0.974307<br>
><br>
> <U_dot|U_LO> : 2 0 0.035891<br>
><br>
> End semicore<br>
><br>
> nLO_prn = 1<br>
> <U|U> : 2 1 1.000000<br>
><br>
> <U|U_dot> : 2 1 -0.000000<br>
><br>
> <U_dot|U_dot> : 2 1 0.048156<br>
><br>
> 1 1 F F F<br>
> nLO_prn = 0<br>
> <U|U> : 2 2 1.000000<br>
><br>
> <U|U_dot> : 2 2 -0.000000<br>
><br>
> <U_dot|U_dot> : 2 2 0.003584<br>
><br>
> nLO_prn = 0<br>
> <U|U> : 2 3 1.000000<br>
><br>
> <U|U_dot> : 2 3 -0.000000<br>
><br>
> <U_dot|U_dot> : 2 3 0.001130<br>
><br>
> nLO_prn = 0<br>
> MODUS=ALMD<br>
> ALMBLM coeff. have been printed. lapw2 stop<br>
> LAPW2 END<br>
> 0.3u 0.2s 0:00.96 62.5% 0+0k 15336+3312io 61pf+0w<br>
> root@chimera:~/new_calculation#<br>
><br>
><br>
><br>
><br>
> Regards<br>
> wasim<br>
><br>
><br>
> On Tue, Apr 30, 2013 at 12:43 PM, wasim raja Mondal <<a href="mailto:wasimr.mondal@gmail.com">wasimr.mondal@gmail.com</a><br>
> > wrote:<br>
><br>
> > Dear sir,<br>
> > I have just taken TiC example from user guide and run for<br>
> > non-spin polarised calculation.<br>
> ><br>
> > Regards<br>
> > wasim<br>
> ><br>
> ><br>
> > On Tue, Apr 30, 2013 at 12:12 PM, Peter Blaha <<br>
> > <a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br>
> ><br>
> >> Mixing spin-polarized and non-spinpolarized calculations ??<br>
> >> (run_lapw and runsp_lapw )<br>
> >><br>
> >><br>
> >> On 04/30/2013 07:45 AM, wasim raja Mondal wrote:<br>
> >><br>
> >>> Dear Prof. Peter Blaha<br>
> >>><br>
> >>> I have gone through the shell-script of the user-guide. I found -almd<br>
> >>> flag and -qdmft flag for the dmft. But i am not getting how to run. I<br>
> >>> will start with the usual process as described in the quick start part<br>
> >>> in the user guide and going in the the session directory and type in the<br>
> >>> terminal lapw2 -almd command. I tried this and got the error.<br>
> >>><br>
> >>> Error in LAPW2<br>
> >>> 'LAPW2' - can't open unit: 18<br>
> >>> 'LAPW2' - filename: wien.vsp<br>
> >>> 'LAPW2' - status: old form: formatted<br>
> >>><br>
> >>> I do not know the correct process. Please help me.<br>
> >>><br>
> >>> Regards<br>
> >>> wasim<br>
> >>><br>
> >>><br>
> >>> On Fri, Apr 26, 2013 at 7:09 PM, Peter Blaha<br>
</div></div>> >>> <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:pblaha@theochem.">pblaha@theochem.</a>**<a href="http://tuwien.ac.at" target="_blank">tuwien.ac.at</a><<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>>>><br>
<div><div class="h5">> >>> wrote:<br>
> >>><br>
> >>> Check the UG. These two files are ceated ONLY when using a special<br>
> >>> switch/input for lapw2.<br>
> >>><br>
> >>><br>
> >>> On 04/26/2013 02:48 PM, wasim raja Mondal wrote:<br>
> >>><br>
> >>> Dear Prof. peter blaha and wien2k experts,<br>
> >>><br>
> >>> I have installed wien2k_12 version in my ubuntu desktop. I have<br>
> >>> run the<br>
> >>> TiC example. I want to do LDA+DMFT calculation. For that I will<br>
> >>> take the<br>
> >>> output of wien2k and run dmftproj which is a part of TRIQS (I<br>
> >>> have<br>
> >>> installed it). According to the dmftproj manual, after succesful<br>
> >>> run of<br>
> >>> runscf there will be created two file. One is case.almblm and<br>
> >>> another is<br>
> >>> case.dmftsym. The last file that is case.dmftsym has been<br>
> >>> created but<br>
> >>> nothing is there inside the file and another file (case.almblm)<br>
> >>> has not<br>
> >>> been created. what should i do for creating the input file for<br>
> >>> dmftproj.<br>
> >>> I am giving the dayfile of my scf run of TiC. Please help me.<br>
> >>><br>
> >>> Regards<br>
> >>> wasim<br>
> >>><br>
> >>> hup: Command not found.<br>
> >>> LAPW0 END<br>
> >>> LAPW1 END<br>
> >>> LAPW2 END<br>
> >>> CORE END<br>
> >>> MIXER END<br>
> >>> ec cc and fc_conv 0 1 1<br>
> >>> in cycle 2 ETEST: 0 CTEST: 0<br>
> >>> hup: Command not found.<br>
> >>> LAPW0 END<br>
> >>> LAPW1 END<br>
> >>> LAPW2 END<br>
> >>> CORE END<br>
> >>> MIXER END<br>
> >>> ec cc and fc_conv 0 1 1<br>
> >>> in cycle 3 ETEST: 0 CTEST: 0<br>
> >>> hup: Command not found.<br>
> >>> LAPW0 END<br>
> >>> LAPW1 END<br>
> >>> LAPW2 END<br>
> >>> CORE END<br>
> >>> MIXER END<br>
> >>> ec cc and fc_conv 0 1 1<br>
> >>> in cycle 4 ETEST: .1092254750000000 CTEST: .4629260<br>
> >>> hup: Command not found.<br>
> >>> LAPW0 END<br>
> >>> LAPW1 END<br>
> >>> LAPW2 END<br>
> >>> CORE END<br>
> >>> MIXER END<br>
> >>> ec cc and fc_conv 0 1 1<br>
> >>> in cycle 5 ETEST: .0816757200000000 CTEST: .1775404<br>
> >>> hup: Command not found.<br>
> >>> LAPW0 END<br>
> >>> LAPW1 END<br>
> >>> LAPW2 END<br>
> >>> CORE END<br>
> >>> MIXER END<br>
> >>> ec cc and fc_conv 0 1 1<br>
> >>><br>
> >>> in cycle 6 ETEST: .0194563700000000 CTEST: .1804727<br>
> >>> hup: Command not found.<br>
> >>> LAPW0 END<br>
> >>> LAPW1 END<br>
> >>> LAPW2 END<br>
> >>> CORE END<br>
> >>> MIXER END<br>
> >>> ec cc and fc_conv 0 1 1<br>
> >>> in cycle 7 ETEST: .0026946250000000 CTEST: .0759627<br>
> >>> hup: Command not found.<br>
> >>> LAPW0 END<br>
> >>> LAPW1 END<br>
> >>> LAPW2 END<br>
> >>> CORE END<br>
> >>> MIXER END<br>
> >>> ec cc and fc_conv 0 1 1<br>
> >>> in cycle 8 ETEST: .0030816400000000 CTEST: .0208062<br>
> >>> hup: Command not found.<br>
> >>> LAPW0 END<br>
> >>> LAPW1 END<br>
> >>> LAPW2 END<br>
> >>> CORE END<br>
> >>> MIXER END<br>
> >>> ec cc and fc_conv 0 1 1<br>
> >>> in cycle 9 ETEST: .0003383600000000 CTEST: .0072849<br>
> >>> hup: Command not found.<br>
> >>> LAPW0 END<br>
> >>> LAPW1 END<br>
> >>> LAPW2 END<br>
> >>> CORE END<br>
> >>> MIXER END<br>
> >>> ec cc and fc_conv 1 1 1<br>
> >>><br>
> >>> > stop<br>
> >>><br>
> >>><br>
> >>><br>
</div></div>> >>> ______________________________**___________________<br>
> >>> Wien mailing list<br>
> >>> Wien@zeus.theochem.tuwien.ac._**_at<br>
> >>> <mailto:<a href="mailto:Wien@zeus.theochem.">Wien@zeus.theochem.</a>**<a href="http://tuwien.ac.at" target="_blank">tuwien.ac.at</a><<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>><br>
> >>> ><br>
> >>> <a href="http://zeus.theochem.tuwien." target="_blank">http://zeus.theochem.tuwien.</a>__**<a href="http://ac.at/mailman/listinfo/wien" target="_blank">ac.at/mailman/listinfo/wien</a><<a href="http://ac.at/mailman/listinfo/wien" target="_blank">http://ac.at/mailman/listinfo/wien</a>><br>
> >>><br>
> >>> <<a href="http://zeus.theochem.tuwien." target="_blank">http://zeus.theochem.tuwien.</a>**<a href="http://ac.at/mailman/listinfo/wien" target="_blank">ac.at/mailman/listinfo/wien</a><<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>><br>
> >>> ><br>
> >>> SEARCH the MAILING-LIST at:<br>
> >>> <a href="http://www.mail-archive.com/__**wien@zeus.theochem.tuwien.ac._**" target="_blank">http://www.mail-archive.com/__**wien@zeus.theochem.tuwien.ac._**</a><br>
> >>> _at/index.html<<a href="http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac.__at/index.html" target="_blank">http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac.__at/index.html</a>><br>
> >>> <<a href="http://www.mail-archive.com/**wien@zeus.theochem.tuwien.ac.**" target="_blank">http://www.mail-archive.com/**wien@zeus.theochem.tuwien.ac.**</a><br>
> >>> at/index.html<<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>><br>
> >>> ><br>
> >>><br>
> >>><br>
> >>> --<br>
> >>><br>
> >>> P.Blaha<br>
> >>> ------------------------------**__----------------------------**<br>
<div class="im">> >>> --__--------------<br>
> >>><br>
> >>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
> >>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
> >>> Email: <a href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a><br>
</div>> >>> <mailto:<a href="mailto:blaha@theochem.tuwien.">blaha@theochem.tuwien.</a>**<a href="http://ac.at" target="_blank">ac.at</a> <<a href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a>>><br>
> >>> WWW:<br>
> >>> <a href="http://info.tuwien.ac.at/__**theochem/" target="_blank">http://info.tuwien.ac.at/__**theochem/</a><<a href="http://info.tuwien.ac.at/__theochem/" target="_blank">http://info.tuwien.ac.at/__theochem/</a>><br>
> >>> <<a href="http://info.tuwien.ac.at/**theochem/" target="_blank">http://info.tuwien.ac.at/**theochem/</a><<a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/theochem/</a>><br>
> >>> ><br>
> >>> ------------------------------**__----------------------------**<br>
> >>> --__--------------<br>
> >>> ______________________________**___________________<br>
> >>> Wien mailing list<br>
> >>> Wien@zeus.theochem.tuwien.ac._**_at<br>
> >>> <mailto:<a href="mailto:Wien@zeus.theochem.">Wien@zeus.theochem.</a>**<a href="http://tuwien.ac.at" target="_blank">tuwien.ac.at</a><<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>><br>
> >>> ><br>
> >>> <a href="http://zeus.theochem.tuwien." target="_blank">http://zeus.theochem.tuwien.</a>__**<a href="http://ac.at/mailman/listinfo/wien" target="_blank">ac.at/mailman/listinfo/wien</a><<a href="http://ac.at/mailman/listinfo/wien" target="_blank">http://ac.at/mailman/listinfo/wien</a>><br>
> >>><br>
> >>> <<a href="http://zeus.theochem.tuwien." target="_blank">http://zeus.theochem.tuwien.</a>**<a href="http://ac.at/mailman/listinfo/wien" target="_blank">ac.at/mailman/listinfo/wien</a><<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>><br>
> >>> ><br>
> >>> SEARCH the MAILING-LIST at:<br>
> >>> <a href="http://www.mail-archive.com/__**wien@zeus.theochem.tuwien.ac._**" target="_blank">http://www.mail-archive.com/__**wien@zeus.theochem.tuwien.ac._**</a><br>
> >>> _at/index.html<<a href="http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac.__at/index.html" target="_blank">http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac.__at/index.html</a>><br>
> >>> <<a href="http://www.mail-archive.com/**wien@zeus.theochem.tuwien.ac.**" target="_blank">http://www.mail-archive.com/**wien@zeus.theochem.tuwien.ac.**</a><br>
> >>> at/index.html<<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>><br>
> >>> ><br>
> >>><br>
> >>><br>
> >>><br>
> >>><br>
> >>><br>
> >>> ______________________________**_________________<br>
> >>> Wien mailing list<br>
> >>> Wien@zeus.theochem.tuwien.ac.**at <<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>><br>
> >>> <a href="http://zeus.theochem.tuwien." target="_blank">http://zeus.theochem.tuwien.</a>**<a href="http://ac.at/mailman/listinfo/wien" target="_blank">ac.at/mailman/listinfo/wien</a><<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>><br>
> >>> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/**" target="_blank">http://www.mail-archive.com/**</a><br>
> >>> wien@zeus.theochem.tuwien.ac.**at/index.html<<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>><br>
> >>><br>
> >>><br>
> >> --<br>
> >><br>
> >> P.Blaha<br>
> >> ------------------------------**------------------------------**<br>
<div class="im">> >> --------------<br>
> >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
> >> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
</div>> >> Email: <a href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/**" target="_blank">http://info.tuwien.ac.at/**</a><br>
> >> theochem/ <<a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/theochem/</a>><br>
> >> ------------------------------**------------------------------**<br>
> >> --------------<br>
> >> ______________________________**_________________<br>
> >> Wien mailing list<br>
> >> Wien@zeus.theochem.tuwien.ac.**at <<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>><br>
> >> <a href="http://zeus.theochem.tuwien." target="_blank">http://zeus.theochem.tuwien.</a>**<a href="http://ac.at/mailman/listinfo/wien" target="_blank">ac.at/mailman/listinfo/wien</a><<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>><br>
> >> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/**" target="_blank">http://www.mail-archive.com/**</a><br>
> >> wien@zeus.theochem.tuwien.ac.**at/index.html<<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>><br>
> >><br>
> ><br>
> ><br>
><br>
<br>
<br>
<br>
</blockquote></div><br></div>