Re: [Wien] clminter issue (modified mail for last mail)
Thank you very much Prod Laurence. Regards Bhamu On 18-Apr-2016 4:40 am, "Laurence Marks" wrote: > > > On Sun, Apr 17, 2016 at 11:16 AM, Dr. K. C. Bhamu > 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 >> 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 >>> 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" 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. >>
Re: [Wien] clminter issue (modified mail for last mail)
On Sun, Apr 17, 2016 at 11:16 AM, Dr. K. C. Bhamu 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 > 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 >> 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" 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.stru
Re: [Wien] clminter issue (modified mail for last mail)
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 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 > 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" 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
Re: [Wien] clminter issue (modified mail for last mail)
No. Solve why "x ..." is not workng. Without that there is no way you can move forward. On Apr 16, 2016 13:48, "Dr. K. C. Bhamu" 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 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" 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 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 >
Re: [Wien] clminter issue (modified mail for last mail)
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 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 > 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" 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 > wrote: > >> Dear Prof Peter, L
Re: [Wien] clminter issue (modified mail for last mail)
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 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" 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 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
Re: [Wien] clminter issue (modified mail for last mail)
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" 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 >>> 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:2.32. 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 successf
Re: [Wien] clminter issue (modified mail for last mail)
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 PhysicsGoa University, Goa-403 > 206IndiaMob. No. +91-9782911977* > > On Sat, Apr 16, 2016 at 11:14 PM, Laurence Marks > 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 >> 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:2.32. 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 >>> >>> >>> >>> >>> >>
Re: [Wien] clminter issue
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 cycles completed and no step size error occurred till now. 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 PhysicsGoa University, Goa-403 206IndiaMob. No. +91-9782911977* On Sat, Apr 16, 2016 at 11:14 PM, Laurence Marks 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 > 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:2.32. 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 > > __
Re: [Wien] clminter issue
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 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:2.32. 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] clminter issue
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:2.32. 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 PhysicsGoa University, Goa-403 206IndiaMob. No. +91-9782911977* ___ 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
