[Wien] clminter issue

[Dr. K. C. Bhamu]

Dear Prof Peter, Laurence and Wien2k experts

I was doing structural optimization with
min -j 'run_lapw  -I -fc 1.0 -i 100'

command for a 43 inequivalent atoms and a total of 128 (with each having
multiplicity of two).
I got step size warning due to overlapping sphere's in continuous four
cycle and then it stopped which is certainly a rmt problem.

I followed mailing list to overcome the problem.

I got a solution:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10954.html

I  have certain queries on this

save -f -d Hold                         1. why we save these previous
calculation? Is it to restore the calculation if needed?
                                            or further calculation
automatically assumes that it hase to read?


setrmt case -a O:1.55,Fe:1.8,Bi:2.3    2. I did here only: *setrmt
case -r 5.*  Is it correct by doing this?
x clminter                             3. On my laptop its working but
there is no case.in1_orig file however I have *.clmsum_new.
                                       4. When I tried to run this
command on a cluster then its not working (nothing happening)
                                          even it erases few of
commands the I ran previously.


*                                          How to solve this problem?
Even none of "x ***" command is executable on cluster. *cp
case.in1_orig case.in1              5. I don't have case.in1_orig file
on my laptop however "x clminter" executed without any error.

Another query:

Suppose the "min -j 'run_lapw -I -fc 1.0 -i 100'" command is executed
successfully then should I run "run_lapw command
with energy and charge convergence criteria? I am in doubt here. I
will say yes as in new struct file I will get relaxed/optimized

positions and by using then I should start new scf.

Any kind of reply will be highly appreciated.

sincerely









*------------------------------------------------Dr. K. C. Bhamu(UGC-Dr. D.
S. Kothari Postdoc Fellow)Department of PhysicsGoa University, Goa-403
206IndiaMob. No.  +91-9782911977*
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