[Wien] clminter issue (modified mail for last mail)
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Sat Apr 16 20:55:27 CEST 2016
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
>>>>>
>>>>> _______________________________________________
>>>>> Wien mailing list
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>>>>> SEARCH the MAILING-LIST at:
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>>>>>
>>>>>
>>>>
>>>
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>>
>
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