Dear Wien2k users I installed the latest version of wien2k (21.1). I tested the installation using TiC crystal structure. Init_lapw -b command was completed without any problem. But, when I run "run_lapw" command, I am gettin error of "NEC01 charge leakage too large". I do not know the reason of this. The installation was completed without problem. Also when I run the wien2k of 19.2 version with the same file, the job was completed without problem. Is there any problem with the installation or another problem. I checked the compile msgs. It does not seem any problem. I presented the results of "run_lapw" command using wien2k21.1 and wien2k19.2 below
with wien2k 21.1; -bash-4.2$ run_lapw LAPW0 END LAPW1 END LAPW2 END CORE END ERROR: NEC01 charge leakage too large with wien2k 19.2; -bash-4.2$ /truba/home/rkatirci/wien2k/run_lapw LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 0 1 1 in cycle 2 ETEST: 0 CTEST: 0 LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 0 1 1 in cycle 3 ETEST: 0 CTEST: 0 LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 0 1 1 in cycle 4 ETEST: .0585671950000000 CTEST: .7045371 LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 0 1 1 in cycle 5 ETEST: .0555273600000000 CTEST: .5628006 LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 0 1 1 in cycle 6 ETEST: .0649629800000000 CTEST: .2829121 LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 0 1 1 in cycle 7 ETEST: .0317427850000000 CTEST: .1530897 LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 0 1 1 in cycle 8 ETEST: .0073940250000000 CTEST: .0211076 LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 0 1 1 in cycle 9 ETEST: .0016879900000000 CTEST: .0133950 LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 1 1 1 > stop -bash-4.2$ Sincerely Ramazan Katirci _______________________________________________ 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
