[Wien] c/a ratio optimization

[박지훈]

Dear Users,


Sorry, I did the c/a ratio calculation.
but I have another question.

I found this on the mailing things.
>* Date: Wed, 14 Jan 2009 13:40:03 +0530
*>* From: susanta.phy at
gmail.com<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
*>* To: wien at
zeus.theochem.tuwien.ac.at<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
*>* Subject: Re: [Wien] optimize volume + min_lapw
*>*
*>* please do volume optimisation first depending upon your crystal
*>* structure, i.e. vary volume or c/a or whatever
*>* you like and then run scf and when it converges you ll find how much
*>* force in respective atom(s) and then you
*>* can decide the lattice to relax by running min -I -J "run_lapw -I -fc *>
* 1.0 -i 40.
*>*
*>* so far as i know you can't do both the job simultaneously, so optimise *
>* volume  and get lattice constants and
*>* then you can force minimise by relaxing the lattice.
*
Is the order of doing this
1. StructGen
2. initialize calc.
3. optimize volume or/and c/a
4. run SCF
5. relaxation
????

The mail above says that I can find how much force in respective atoms???
I got an error after running "min -I -J "run_lapw -I -fc 1.0 -i 40""
The error says "Force - convergene not possible. Forces not present."

Do I have to uncomment "runsp_lapw -ec 0.0001" and "min -I -J "run_lapw -I
-fc 1.0 -i 40"" at the same time?

When I do optimization and relaxation, are the calculated results saved
automatically?
What is "#           modify the    save_lapw        command" Do I have to
use this to save the file? How do I modify this?







All my best,
Jihoon Park
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