[Wien] Question regarding simultaneous optimization of lattice parameters and atomic coordinates

[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 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 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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