ALWAYS: when a scf-calcuation has finish, use "save_lapw" to save these results. (this removes the *broyd* files, which contain the density history). Then you can make a change (like a core-hole) and run another scf-cycle.
Guess what "mixer" should "think", when he had converged a density and suddenly he gets a completely different density. How should he extrapolate the next mixed density ? Yi yoo soo schrieb: > Dear, Prof. Blaha, > > > > Thanks for your helps and comments about parallel running in SMP system. > I could solve the problems of running in parallel mode with modifying > set up files of ssh and sshd and changing .machines file. > > > > In this time, I have faced a problem of occurring error on SCF running > with modifying case.inc and case.in2 files to introduce core hole effect > on ELNES spectrum. To calculate the ELNES spectrum, I did these procedure. > > > > I used small super cell (generated with F type super cell) MgO (2x2x2) > with single 1s core hole on randomly selected Mg atom. (I tried to > calculate Mg K-edge with single Mg 1s core hole) > > To modify case.inc and case.in2, I subtracted the one core electron with > decreasing 1s occupation number of single Mg from 2 to 1; > > and I add extra valence electron by modifying case.in2 file with > increasing number of valence electron. > > After modifying these files, I tried to run SCF in parallel mode (-cc > 0.001 ?ec 0.0001). > > However it crashed with some error message (see below attached file). > > After that, I just re-run the SCF after removing all SXF files and > related data files (case.broyd#); > > then it works properly and presents the ELNES spectrum similar to > previously reported calculation results. > > > > Firstly, I guessed that it could be the problem of large mixing factor, > however it works even though I did not change any parameters related to > construct initial electron density (generated lstart program). I am just > wondering why this thing happens on SCF running; and is it the problem > of setting mixing factor or modifying procedure of making core hole on > single Mg atom? > > > > > > This attached file is STDOUT of case directory. > > ------------------------------------------------------------------------ > > LAPW0 END > > LAPW1 END > > LAPW1 END > > LAPW1 END > > LAPW1 END > > LAPW1 END > > LAPW1 END > > LAPW1 END > > LAPW1 END > > LAPW1 END > > LAPW2 - FERMI; weighs written > > LAPW2 END > > LAPW2 END > > LAPW2 END > > LAPW2 END > > LAPW2 END > > LAPW2 END > > LAPW2 END > > LAPW2 END > > LAPW2 END > > SUMPARA END > > CORE END > > MIXER END > > ec cc and fc_conv 0 0 1 > > in cycle 2 ETEST: 0 CTEST: 0 > > LAPW0 END > > LAPW1 END > > LAPW1 END > > LAPW1 END > > LAPW1 END > > LAPW1 END > > LAPW1 END > > LAPW1 END > > LAPW1 END > > LAPW1 END > > LAPW2 - FERMI; weighs written > > LAPW2 END > > LAPW2 END > > LAPW2 END > > LAPW2 END > > LAPW2 END > > LAPW2 END > > LAPW2 END > > LAPW2 END > > LAPW2 END > > SUMPARA END > > CORE END > > forrtl: severe (67): input statement requires too much data, unit 32, > file /data/wien2k_data/Calc_Test_MgO_7/Calc_Test_MgO_7.broyd2001 > > Image PC Routine Line > Source > > mixer 00000000004E87CD Unknown Unknown Unknown > > mixer 00000000004E72D5 Unknown Unknown Unknown > > mixer 000000000048F7F9 Unknown Unknown Unknown > > mixer 0000000000442E18 Unknown Unknown Unknown > > mixer 0000000000442628 Unknown Unknown Unknown > > mixer 0000000000469830 Unknown Unknown Unknown > > mixer 000000000046791A Unknown Unknown Unknown > > mixer 00000000004286E4 Unknown Unknown Unknown > > mixer 0000000000416555 Unknown Unknown Unknown > > mixer 00000000004037CC Unknown Unknown Unknown > > libc.so.6 0000003BC741D974 Unknown Unknown Unknown > > mixer 00000000004036D9 Unknown Unknown Unknown > > > >> stop error > > ------------------------------------------------------------------------ > > > > Thank you very much for your help in advance. > > > > Sincerely, Yoo Soo > > > > > > *School of Earth and Environmental Science, Seoul National University, > Korea* > > *Yi yoo soo* > > *e-mail: yys2064 at snu.ac.kr OR yiyoosoo at gmail.com* > > *office: +82-2-877-3072* > > *mobile: +82-10-2655-2064* > > > > > ------------------------------------------------------------------------ > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -----------------------------------------
