<div dir="ltr"><div><div><div>Dear sir <br></div> sorry for asking silly question . I have created almblm.coeff. 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></div>Regards<br></div>wasim<br></div><div class="gmail_extra">
<br><br><div class="gmail_quote">On Tue, Apr 30, 2013 at 12:43 PM, wasim raja Mondal <span dir="ltr"><<a href="mailto:wasimr.mondal@gmail.com" target="_blank">wasimr.mondal@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr"><div><div><div>Dear sir,<br></div> I have just taken TiC example from user guide and run for non-spin polarised calculation.<br><br></div>Regards<span class="HOEnZb"><font color="#888888"><br></font></span></div>
<span class="HOEnZb"><font color="#888888">wasim<br></font></span></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra">
<br><br><div class="gmail_quote">On Tue, Apr 30, 2013 at 12:12 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">
Mixing spin-polarized and non-spinpolarized calculations ??<br>
(run_lapw and runsp_lapw )<div><br>
<br>
On 04/30/2013 07:45 AM, wasim raja Mondal wrote:<br>
</div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div>
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><div>
<<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.<u></u>tuwien.ac.at</a>>> 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 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>
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------------------------------<u></u>__----------------------------<u></u>--__--------------<div><br>
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</div></blockquote><div><div>
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-- <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>
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</div></div></blockquote></div><br></div>