[Wien] clminter issue (modified mail for last mail)
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Mon Apr 18 04:16:00 CEST 2016
Thank you very much Prod Laurence.
Regards
Bhamu
On 18-Apr-2016 4:40 am, "Laurence Marks" <L-marks at northwestern.edu> wrote:
>
>
> On Sun, Apr 17, 2016 at 11:16 AM, Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
> wrote:
>
>> Dear Prof Laurence
>>
>> Now, I solved the "x **" command issue and now each command is working.
>> I followed x clminter and now calculation is working fine.
>>
>> Now I have just three basic queries:
>> *1.* In the link
>>
>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10954.html
>> You mentioned one more step for x clminter that I wanted to confirm.
>> cp *.in1_orig case.in1 >>>what does it mean. If I am not wrong then it
>> means I should keep case.in1_orig as x clminter may change the case.in1. So
>> after x clminter I should do cp *.in1_orig case.in1. Is it?
>>
>
> Only if you are using -in1new. I do not recommend using -in1new.
>
>>
>> *2.* 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, who
>> does so?
>>
>
> min ... uses PORT
> run_... -min uses MSR1a
>
>>
>> *3. *You replied that if I run "min -j 'run_lapw -p -I -fc 1.0 -i 100'"
>> then "there should be no need to run more
>>
>> unless you want to improve the RKMAX or change the RMTs".
>>
>> My query is: Does it take -cc 0.0001 and -cc 0.001 (default values) automatic for SCF or we should add it in mini scriptso
>> that we do not need to run run_lapw again unless we want to improve the RKMAX or change the RMTS
>>
>> Correct
>
>> 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*
>>
>> On Sun, Apr 17, 2016 at 12:25 AM, Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
>> wrote:
>>
>>> query in point no 2 is solved.
>>> Not its working. Plz see rest three queries.
>>>
>>> regards
>>> Bhamu
>>>
>>> On Sun, Apr 17, 2016 at 12:17 AM, Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
>>> wrote:
>>>
>>>> Thank you Prof Laurence
>>>> plz see below queries
>>>>
>>>> * 1.* 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
>>>>
>>>> *2.* And:
>>>>
>>>> But the code was compiled successfully without any error and working
>>>> for other scf calculations.
>>>> init_lapw is working well.
>>>>
>>>> Only "x ****"command is not working.
>>>> When I run only "nn" it shows
>>>>
>>>> Bhamu# nn
>>>> specify nn-bondlength factor: (usually=2) [and optionally dlimit,
>>>> dstmax (about
>>>> 1.d-5, 20)]
>>>> 2
>>>> ERROR IN OPENING NN.DEF !!!!
>>>> NN.DEF
>>>> Bhamu#
>>>>
>>>> 3. * 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.
>>>>
>>>> 4. 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?
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
>>>> *------------------------------------------------ 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 Sun, Apr 17, 2016 at 12:02 AM, Laurence Marks <
>>>> laurence.marks at gmail.com> wrote:
>>>>
>>>>> 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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>>>>>>>> SEARCH the MAILING-LIST at:
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>>>>>>>>
>>>>>>>>
>>>>>>>
>>>>>>
>>>>> _______________________________________________
>>>>> Wien mailing list
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>>>>>
>>>>>
>>>>
>>>
>>
>
>
> --
> 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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