[Wien] clminter issue (modified mail for last mail)
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Sun Apr 17 18:16:05 CEST 2016
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?
*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?
*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
Sincerely
*------------------------------------------------Dr. K. C. Bhamu(UGC-Dr. D.
S. Kothari Postdoc Fellow)Department of PhysicsGoa University, Goa-403
206IndiaMob. 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 PhysicsGoa University, Goa-403
>> 206IndiaMob. 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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>>>>>>
>>>>>>
>>>>>
>>>>
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>>
>
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