Thank you very much Prod Laurence. Regards Bhamu On 18-Apr-2016 4:40 am, "Laurence Marks" <l-ma...@northwestern.edu> wrote:
> > > On Sun, Apr 17, 2016 at 11:16 AM, Dr. K. C. Bhamu <kcbham...@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 <kcbham...@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 <kcbham...@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.ma...@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" <kcbham...@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-ma...@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 < >>>>>>>> kcbham...@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 >>>>>>>> Wien@zeus.theochem.tuwien.ac.at >>>>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>>>>> SEARCH the MAILING-LIST at: >>>>>>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>>>>>>> >>>>>>>> >>>>>>> >>>>>> >>>>> _______________________________________________ >>>>> Wien mailing list >>>>> Wien@zeus.theochem.tuwien.ac.at >>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>> SEARCH the MAILING-LIST at: >>>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>>>> >>>>> >>>> >>> >> > > > -- > 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 > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > >
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