I am using w2web. After following your suggestion, I got the following message in w2web page.
Commandline: : grep WARNING *.outputst Program input is: "" Execute another command line: Type of execution: Also, in case.outputst there is no warning message displayed. with regards, On Sun, 12 Jul 2020 at 21:30, Gavin Abo <[email protected]> wrote: > It might only show that in a terminal. Are you using w2web, are the > warnings in the Li2NiPO4F_check.outputst file? > > 1. In w2web, click on "command line" under Execution in the left menu. > > 2. In the "Execute a command line" box, type: grep WARNING *.outputst > > 3. Click the Run button > > Does it show any "CORE electron leak out of MT-sphere" warnings then? > > Try referring to screenshots in temporary file at: > https://drive.google.com/file/d/1CwHww6U2ChMU2QtxqtLga5lMpIJ6sGIB/view?usp=sharing > On 7/12/2020 9:07 AM, shamik chakrabarti wrote: > > Dear Prof. Gavin, > > I am using wien 2k 19.1 & surprisingly I am not > getting any error regarding core-leakage. (I have kept initial reduction of > RMT to 0%) The output is as given below. > Commandline: x lstart -up > Program input is: "13 -6.0 " > > SELECT XCPOT: > recommended: PBE [(13) GGA of Perdew-Burke-Ernzerhof 96] > LDA [( 5)] > WC [(11) GGA of Wu-Cohen 2006] > PBESOL [(19) GGA of Perdew etal. 2008] > SELECT ENERGY to separate core and valence states: > recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) > ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to > select core state > STOP LSTART ENDS > 1.4u 0.0s 0:01.45 100.0% 0+0k 0+11872io 0pf+0w > > & during 1st iteration, it is showing the ghost band error > > with regards, > > On Sun, 12 Jul 2020 at 19:49, Gavin Abo <[email protected]> wrote: > >> Probably you need to mention how you handled the core leakage issue >> during initialization (init_lapw) of WIEN2k 19.2 since if that was not >> addressed it might lead to the QTL error later during the scf: >> >> username@computername:~/wiendata/Li2NiPO4F_check$ ls >> Li2NiPO4F_check.struct >> username@computername:~/wiendata/Li2NiPO4F_check$ init_lapw -s lstart >> next is lstart >> next is lstart >> CREATE A NEW Li2NiPO4F_check.inst FILE with PROPER ATOMS >> If necessary specify switches for instgen_lapw (or press ENTER): >> -up (default) -dn -nm (non-magnetic) -ask >> -nm >> 15 Atoms found: with labels Li Li Li Ni Ni P P O >> O O O O O F F >> generate atomic configuration for atom 1 : Li >> generate atomic configuration for atom 2 : Li >> generate atomic configuration for atom 3 : Li >> generate atomic configuration for atom 4 : Ni >> generate atomic configuration for atom 5 : Ni >> generate atomic configuration for atom 6 : P >> generate atomic configuration for atom 7 : P >> generate atomic configuration for atom 8 : O >> generate atomic configuration for atom 9 : O >> generate atomic configuration for atom 10 : O >> generate atomic configuration for atom 11 : O >> generate atomic configuration for atom 12 : O >> generate atomic configuration for atom 13 : O >> generate atomic configuration for atom 14 : F >> generate atomic configuration for atom 15 : F >> > lstart (08:05:05) SELECT XCPOT: >> recommended: PBE [(13) GGA of Perdew-Burke-Ernzerhof 96] >> LDA [( 5)] >> WC [(11) GGA of Wu-Cohen 2006] >> PBESOL [(19) GGA of Perdew etal. 2008] >> 13 >> SELECT ENERGY to separate core and valence states: >> recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) >> ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to >> select core state >> -6.0 >> STOP LSTART ENDS >> 3.9u 0.0s 0:10.78 37.1% 0+0k 0+11808io 0pf+0w >> WARNING: 0.038 P CORE electrons leak out of MT-sphere !!!! >> :WARNING: 0.038 P CORE electrons leak out of MT-sphere !!!! >> :WARNING: touch .lcore and run scf-cycle with core density superposition >> :WARNING: Or: rerun lstart with lower E-core separation energy >> :WARNING: ORBITAL: 2P* -9.194 -9.194 >> :WARNING: ORBITAL: 2P -9.126 -9.126 >> WARNING: 0.038 P CORE electrons leak out of MT-sphere !!!! >> check Li2NiPO4F_check.outputst how much core charge leaks out >> if you continue, file .lcore will be created and the scf-cycle >> will be run with core-density superposition >> alternatively you can rerun lstart with a smaller ECORE >> -----> continue with kgen or edit the Li2NiPO4F_check.inst file and rerun >> lstart (c/e) >> >> On 7/12/2020 7:38 AM, shamik chakrabarti wrote: >> >> Dear Wien2k users, >> >> I am trying to run a calculation of 72 atomic >> unit cell & it shows Ghost band error at the first iteration. >> >> In SCF2 file the following line indicates the error; >> >> :WARN : QTL-B value eq.9283.65 in Band of energy -3.30070 ATOM= 7 >> L= 0 >> >> :WARN : You should change the E-parameter for this atom and L-value in >> case.in1 (or try the -in1new switch) >> >> I am attaching the struct file herewith this mail. >> >> Looking forward to hearing from you. >> >> with regards, >> -- >> Dr. Shamik Chakrabarti >> Research Fellow >> Department of Physics >> Indian Institute of Technology Patna >> Bihta-801103 >> Patna >> Bihar, India >> >> _______________________________________________ >> Wien mailing list >> [email protected] >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/[email protected]/index.html >> > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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