[Wien] About mini_lapw

[swati chaudhury]

Hello,
   If in regular scf force is less than 5, no need to run mini. If it is not, then run. From case_struct_lastmini, you will get optimized positions. See change in diff in position bet starting and last one may it it after 3rd or 4th place of decimal.
best wishes.
swati
--- On Sat, 15/5/10, Hui Wang <hwang at imr.ac.cn> wrote:


From: Hui Wang <hwang at imr.ac.cn>
Subject: [Wien] About mini_lapw
To: "wien2k_mailing_list" <wien at zeus.theochem.tuwien.ac.at>
Date: Saturday, 15 May, 2010, 8:44 AM



Dear wien2k master:
    I wanna use mini_lapw to optimize the internal position of atom in unit cell, my questions are as follows:
    (1)run regular scf first , and rerun mini_lapw -p -I -j "runsp_lapw -I -fc 1.0 -cc 0.001 -ec 0.0001 -i 200", but the :FGL*** and :FOR***
==================
:FGL002:   2.ATOM               -11.083898500   -11.083898500     0.000000000 partial forces
:FGL002:   2.ATOM               -11.066220831   -11.066220831     0.000000000 partial forces
:FGL002:   2.ATOM               -11.139406381   -11.139406381     0.000000000 partial forces
:FGL002:   2.ATOM               -11.186428981   -11.186428981     0.000000000 partial forces
:FGL002:   2.ATOM               -11.178297253   -11.178297253     0.000000000 partial forces
:FGL002:   2.ATOM                 1.842720223     1.842720223     0.000000000 total forces
-------------------------
:FOR002:   2.ATOM         16.284          0.000          0.000        -16.284 partial forces
:FOR002:   2.ATOM         16.131          0.000          0.000        -16.131 partial forces
:FOR002:   2.ATOM         15.675          0.000          0.000        -15.675 partial forces
:FOR002:   2.ATOM         15.650          0.000          0.000        -15.650 partial forces
:FOR002:   2.ATOM         15.753          0.000          0.000        -15.753 partial forces
:FOR002:   2.ATOM         15.820          0.000          0.000        -15.820 partial forces
:FOR002:   2.ATOM         15.809          0.000          0.000        -15.809 partial forces
:FOR002:   2.ATOM          2.606          0.000          0.000          2.606 total forces
=============================
it seems that just one step the force meet the criterium, but i set -fc 1.0 , how can it stop since the force still bigger than 1.
      (2)After the mini process, and assume it meet the criterium, where can I get the new struct ? ( I check the .struct, it is not updated)
      Thanks:)
 
Hui




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