<div dir="ltr">Sir,<div><br></div><div> Thank you Sir. Thank you very much for your response.</div><div><br></div><div>with regards,</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Wed, Mar 12, 2014 at 11:47 AM, 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">Forget the case_1, ..2,... files. These are intermediate files during force optimization.<br>
<br>
As you said, you will get final case_abc_1.scf, ..2,.. files. They should have small forces (check it out)<br>
and have optimized internal positions. These files (energies) and the corresponding struct files<br>
should be used for analysis.<br>
<br>
Am 12.03.2014 04:54, schrieb shamik chakrabarti:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear wien2k users,<br>
<br>
I have started simultaneous optimization of a,b,c of an orthorhombic lattice by using "Option 6" in structure optimization script.<br>
<br>
I have also comment (#) runsp_lapw and uncomment "min_lapw...." in optimize.job such that the script should do force minimization of each struct files prepared during x<br>
optimize.<br>
<br>
Now, the script will copy case_abc_1.struct to case.struct and this file will then be used by "min_lapw..." and save the results as case_1.struct. This procedure will be<br>
continued for each of the struct files generated during x optimize.<br>
<br>
Now after completing the whole process we will get several scf files named as case_abc_1.scf, case_abc_2.scf,...etc. which can be used to find optimized a.b.c.<br>
<br>
Also, after "min_lapw..." new structure files are getting saved like case_1.struct, case_2.struct...etc for a particular case_abc_i struct files<br>
<br>
So my question is,<br>
<br>
after completing the whole process we will ultimately get case_1.scf, case_2.scf generated from the last case_abc_i type files...and we can not get force optimized files<br>
for each case_abc_i type files.......is it true?<br>
<br>
If it is true....then what should we do to get force optimized struct files for each case_abc_i type files such that we can achieve simultaneous optimization of a,b,c and<br>
force for the orthorhombic lattice?<br>
<br>
Any response in this regard is eagerly awaited.<br>
<br>
Thanks in advance,<br>
<br>
with regards,<br>
--<br>
Shamik Chakrabarti<br>
Senior Research Fellow<br>
Dept. of Physics & Meteorology<br>
Material Processing & Solid State Ionics Lab<br>
IIT Kharagpur<br>
Kharagpur 721302<br>
INDIA<br>
<br>
<br></div></div>
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</blockquote>
<br>
-- <br>
------------------------------<u></u>-----------<br>
Peter Blaha<br>
Inst. Materials Chemistry, TU Vienna<br>
Getreidemarkt 9, A-1060 Vienna, Austria<br>
Tel: +43-1-5880115671<br>
Fax: +43-1-5880115698<br>
email: <a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br>Shamik Chakrabarti<br>Senior Research Fellow<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>
INDIA
</div>