[Wien] clminter issue

Sat Apr 16 20:10:58 CEST 2016

Thank you Prof Laurence for confirmation of the procedure

I did the same as you mentioned.
1) Do setrmt ... as appropriate.              >>>    setrmt case -r 5  for
5% reduction
2) cp case.struct_setrmt case.struct_new   >> yes
3) x clminter                                              >>   yes
4) cp case.clmsum_new case.clmsum        >> yes
5) If you are doing spin polarized, then do x clminter -up ; cp
case.clmup_new case.clmup   >>> no sp
6) cp case.struct_new case.struct    >>> yes

In the link
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10954.html
You mentioned one more step that I wanted to confirm.
cp *.in1_orig case.in1

Please suggest me any appropriate solution for cluster

 When I tried to run this command " x clminter" on a cluster then its
not working (nothing happening)
 even it erases few in history (that we getting by scrolling the arrow
keys) of commands the I ran previously.

*How to solve this problem? Even none of "x ***" command is executable
on remote cluster. *

*As "x clminter" is not working in cluster so What I did in cluster
is;* setrmt case -r 5  for 5%

cp case.struct_setrmt case.struct_new

x clminter (I just did it but *.clsum_new file was not generated)
cp case.struct_new case.struct

and then
min -j 'run_lapw -p -I -fc 1.0 -i 100

and now 5 cycles completed and no step size error occurred till now.
Earlier it was occurred in 4th cycle.

If I run the command "min -j 'run_lapw -p -I -fc 1.0 -i 100'' it means
it is for MSR1a scheme but in my case.inm
it shows MSR1 only, why so?

regards

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

On Sat, Apr 16, 2016 at 11:14 PM, Laurence Marks <L-marks at northwestern.edu>
wrote:

> What you wrote is not right.
>
> 1) Do setrmt ... as appropriate.
> 2) cp case.struct_setrmt case.struct_new
> 3) x clminter
> 4) cp case.clmsum_new case.clmsum
> 5) If you are doing spin polarized, then do x clminter -up ; cp
> case.clmup_new case.clmup
> 6) cp case.struct_new case.struct
>
> -------------------------------------------------------
>
> If you have minimized with mini (min) there should be no need to run more
> unless you want to improve the RKMAX or change the RMTs.
>
> On Sat, Apr 16, 2016 at 12:21 PM, Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
> wrote:
>
>> 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 Physics Goa
>> University, Goa-403 206 India Mob. No.  +91-9782911977*
>>
>
>
>
> --
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu ; Corrosion in 4D:
> MURI4D.numis.northwestern.edu
> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
> Co-Editor, Acta Cryst A
>
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