[Wien] clminter issue (modified mail for last mail)

Laurence Marks L-marks at northwestern.edu
Mon Apr 18 01:09:39 CEST 2016 

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:
>>>>>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>>>>>
>>>>>>>
>>>>>>
>>>>>
>>>> _______________________________________________
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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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