[Wien] clminter issue (modified mail for last mail)
Laurence Marks
laurence.marks at gmail.com
Sat Apr 16 20:32:29 CEST 2016
If you cannot run "x clminter" you have many problems, e.g. PATH & more.
Solve those first.
On Apr 16, 2016 13:16, "Dr. K. C. Bhamu" <kcbhamu85 at gmail.com> wrote:
> 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 Physics Goa
>> University, Goa-403 206 India Mob. 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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