10.01.2017 21:18, Dr. K. C. Bhamu wrote:
I am running the attached struct file for 2Doptimization. The structure
is hexagonal.
_First query:_
*Is it ok to use it for PBE+U ( min -j "runsp_lapw -p -i 200 -ec 0.00005
-cc 0.0005 -fc 0.5 -I") ??*
when I submit the 2Doptimize.job my initialised struct file changed to
the initial one and it gives me "nn error".
then I tried to comment/uncomment many lines in the script (dstart and
clmextrapol_lapw) but the problem did not solve. Finally, I uncommitted
the line "## cp $i.struct CuGaO2.struct" see below in blue with bold.
Now the job is running well.
_Second query:_
My query is whether what I did is fine of I should not change anything
in the script. If/I do not change anything in the script then the nn
problem occurs/.
If you do some changes in scripts by hit and guess without exact knowing
what it means - it's not good.
I'd say that this line makes transition from one struct file to another.
Now you do not have nn problem because all your calculations are with
one and the same struct file.
You should find WHY you have the problem, with which struct file
exactly, and then solve it.
The struct file you send looks o'k.
Best wishes
Lyudmila Dobysheva
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