<div dir="ltr"><div><div><div>Dear Prof. Peter Blaha<br><br></div>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.<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></div>Regards<br></div>wasim<br></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Fri, Apr 26, 2013 at 7:09 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Check the UG. These two files are ceated ONLY when using a special switch/input for lapw2.<div><div class="h5"><br>
<br>
On 04/26/2013 02:48 PM, wasim raja Mondal wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear Prof. peter blaha and wien2k experts,<br>
<br>
I have installed wien2k_12 version in my ubuntu desktop. I have run the<br>
TiC example. I want to do LDA+DMFT calculation. For that I will take the<br>
output of wien2k and run dmftproj which is a part of TRIQS (I have<br>
installed it). According to the dmftproj manual, after succesful run of<br>
runscf there will be created two file. One is case.almblm and another is<br>
case.dmftsym. The last file that is case.dmftsym has been created but<br>
nothing is there inside the file and another file (case.almblm) has not<br>
been created. what should i do for creating the input file for 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>
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</blockquote>
<br>
-- <br>
<br>
P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>--------------<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" target="_blank">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/<u></u>theochem/</a><br>
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</blockquote></div><br></div>