Sir,
Thank you Sir. Thank you very much for your response.
with regards,
On Wed, Mar 12, 2014 at 11:47 AM, Peter Blaha
pbl...@theochem.tuwien.ac.atwrote:
Forget the case_1, ..2,... files. These are intermediate files during
force optimization.
As you said, you will get final case_abc_1.scf, ..2,.. files. They should
have small forces (check it out)
and have optimized internal positions. These files (energies) and the
corresponding struct files
should be used for analysis.
Am 12.03.2014 04:54, schrieb shamik chakrabarti:
Dear wien2k users,
I have started simultaneous optimization of a,b,c
of an orthorhombic lattice by using Option 6 in structure optimization
script.
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
optimize.
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
continued for each of the struct files generated during x optimize.
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.
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
So my question is,
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
for each case_abc_i type files...is it true?
If it is truethen 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
force for the orthorhombic lattice?
Any response in this regard is eagerly awaited.
Thanks in advance,
with regards,
--
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics Meteorology
Material Processing Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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--
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pbl...@theochem.tuwien.ac.at
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--
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics Meteorology
Material Processing Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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