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 <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 PhysicsGoa University, Goa-403 >> 206IndiaMob. 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 >>> >>> >> >
_______________________________________________ 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