[Wien] clminter issue (modified mail for last mail)
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Sat Apr 16 20:15:21 CEST 2016
Dear Prof Laurence Plz do not reply for last mail.
Plz see this.
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 cycle is going on and no step size error occurred till now.
>
>
Bhamu$ cat *.error gives the following
Error in LAPW1
Error in LAPW1
Error in LAPW1
Error in LAPW1
Error in LAPW1
Error in LAPW1
Error in LAPW1
Error in LAPW1
'MINI' - Algorithm cannot find a feasible gradient step
'MINI' - The atoms may be touching, please check RMTs
'MINI' - Alternatively you may have inconsistent Energies
> 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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>>
>
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