[Wien] volume optimization

[shamik chakrabarti]

Dear Wien2k users,

                                     I am running volume optimization for a
spin polarized system. After getting charge convergence for the first
structure (say for 10% more volume than the initial volume) when it was
running for second structure after 9 cycles it was stopped showing lapw1
error. Then I remove the error file and click the vol. optimize option in
w2web. It shows 3 options "save_lapw", "delete broyden files: and "run
anyway". I chose the option "run anyway" and it shows the option for "x
optimize" and "run optimize.job". I choose "run optimize.job" and after
completing dstart it continues with SCF cycle. My question is:

1) whether it starts its SCF cycle by taking into account the first
structure (10% more than initial volume) or it starts its SCF from the
second structure *keeping intact the calculation for the 1st structure (I
have not gone for the option save_lapw )?*


Thank you in advance

regards,

Shamik Chakrabarti
Research Scholar
IIT Kharagpur
Kharagpur 721302
INDIA
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