[Wien] warning k list has changed
Dear wien2k users i am performing optimization of hexagonal structure of GaN using 2DRoptimize package. on running the command min -j "run_lapw -I -ec 0.0001 -fc 1.0 -cc 0.01" the following warning message 2D_V__0.0_COA__0.0.scf: :WARNING: K-list has changed 2D_V__0.0_COA__0.2.scf: :WARNING: K-list has changed 2D_V__0.0_COA__0.4.scf: :WARNING: K-list has changed 2D_V__4.0_COA__0.0.scf: :WARNING: K-list has changed 2D_V_-4.0_COA__0.0.scf: :WARNING: K-list has changed 2D_V__4.0_COA__0.2.scf: :WARNING: K-list has changed 2D_V_-4.0_COA__0.2.scf: :WARNING: K-list has changed 2D_V_-4.0_COA_-0.2.scf: :WARNING: K-list has changed 2D_V__4.0_COA__0.4.scf: :WARNING: K-list has changed 2D_V__4.0_COA__0.6.scf: :WARNING: K-list has changed 2D_V__8.0_COA__0.0.scf: :WARNING: K-list has changed 2D_V_-8.0_COA__0.0.scf: :WARNING: K-list has changed 2D_V__8.0_COA__0.2.scf: :WARNING: K-list has changed 2D_V_-8.0_COA_-0.2.scf: :WARNING: K-list has changed 2D_V__8.0_COA__0.4.scf: :WARNING: K-list has changed 2D_V__8.0_COA_-0.4.scf: :WARNING: K-list has changed 2D_V__8.0_COA__0.6.scf: :WARNING: K-list has changed 2D_V__8.0_COA__0.8.scf: :WARNING: K-list has changed 2D_V__8.0_COA__1.0.scf: :WARNING: K-list has changed wzgantest1_1.scf: :WARNING: K-list has changed i have read the discussion in the mailing list https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15351.html http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13758.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15361.html but didn't get the answer. the initial structure file and 2Doptimize.job file is attached herewith. please suggest some solution. Sandeep Arora PhD scholar Ch Devi Lal University Sirsa (India) 2D_initial.struct Description: Binary data 2Doptimize.job Description: Binary data ___ 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
Re: [Wien] WARNING: K-list has changed
Thank you Gavin for quick reply, I think you mentioned that this was for a 2D optimization. I don't think > you provided the optimize.job file. Did you perhaps have -NI on > run[sp]_lapw in it? The -NI will not remove the case.broyd* files. Not > sure, but perhaps keeping those files could lead to the WARNINGs. > Yes, it was the -NI problem now "case.scf: :WARNING: K-list has change" warning has gone but the remaining warning still persists: "case.scf: :WARNING: Density Matrix or Orbital Potential has changed". > > In what ITERATION in case.scf did the WARNINGs occur? >From begging. > The output you showed from "grep :WARN *.scf" looked like it had only one > occurrence of the WARNINGs or you did you remove the other repeating > occurrences to shorten your email? Yes, I removed the repeating occurrences for shorten the email. > If they only happened in the first cycle (iteration), then it might be > safe to ignore the WARNINGs. > No, I am getting ""case.scf: :WARNING: Density Matrix or Orbital Potential has changed" in each scf cycle. Hope someone other will look for the remaining warning message. Sincerely Bhamu > > On 1/17/2017 2:06 PM, Dr. K. C. Bhamu wrote: > >> Dear Gavin >> >> I am facing same problem >> >> case.scf: :WARNING: Density Matrix or Orbital Potential has changed >> case.scf: :WARNING: K-list has change >> >> that you answered in your previous email: >> >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13758.html >> >> and Prof. Marks >> >> mentioned that this patch will be incorporated in next release (Wie2k_16). >> >> >> So, could I know if the patch has already incorporated in the Wien2k_16 >> or if I have made some mistake? >> >> Sincerely >> >> Bhamu >> > ___ > 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/wi > e...@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
Re: [Wien] WARNING: K-list has changed
Yes, the patch to fix the problem in the post at that link was incorporated in WIEN2k 16.1. The patch was to remove the following error when WIEN2k was compiled with gfortran: At line 1015 of file mixer.F (unit = 22, file = 'S.scf') Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, possibly use REWIND or BACKSPACE So that patch is not going to remove those WARNINGs. I don't know whether it is safe to ignore those WARNINGs or not. Someone like Prof. Marks might have better advice about that. What I can say about it is: You reported other problems that proceeded those WARNINGs. So they might go away when you fix the other problems. I think you mentioned that this was for a 2D optimization. I don't think you provided the optimize.job file. Did you perhaps have -NI on run[sp]_lapw in it? The -NI will not remove the case.broyd* files. Not sure, but perhaps keeping those files could lead to the WARNINGs. In what ITERATION in case.scf did the WARNINGs occur? The output you showed from "grep :WARN *.scf" looked like it had only one occurrence of the WARNINGs or you did you remove the other repeating occurrences to shorten your email? If they only happened in the first cycle (iteration), then it might be safe to ignore the WARNINGs. On 1/17/2017 2:06 PM, Dr. K. C. Bhamu wrote: Dear Gavin I am facing same problem case.scf: :WARNING: Density Matrix or Orbital Potential has changed case.scf: :WARNING: K-list has change that you answered in your previous email: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13758.html and Prof. Marks mentioned that this patch will be incorporated in next release (Wie2k_16). So, could I know if the patch has already incorporated in the Wien2k_16 or if I have made some mistake? Sincerely Bhamu ___ 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] WARNING: K-list has changed
Dear Gavin I am facing same problem case.scf: :WARNING: Density Matrix or Orbital Potential has changed case.scf: :WARNING: K-list has change that you answered in your previous email: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13758.html and Prof. Marks mentioned that this patch will be incorporated in next release (Wie2k_16). So, could I know if the patch has already incorporated in the Wien2k_16 or if I have made some mistake? Sincerely Bhamu ___ 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
