[Wien] clminter issue (modified mail for last mail)
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Sat Apr 16 20:47:27 CEST 2016
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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