>From a quick test, the issue has nothing to do with the core leakage, rather the small P RMTs. One approach (probably not the only one) is to use a larger RMT for the P and smaller for the O.
On Sun, Jul 12, 2020 at 12:25 PM shamik chakrabarti < [email protected]> wrote: > Dear Prof. Gavin, > > I am sorry for the previous reply. Yes, after, > grep WARNING *.outputs the following warnings appeared > > 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* -9.172 -9.141 > :WARNING: ORBITAL: 2P -9.104 -9.074 > WARNING: 0.038 P CORE electrons leak out of MT-sphere !!!! > > Should I go for touch .lcore now... > > with regards, > > On Sun, 12 Jul 2020 at 21:48, shamik chakrabarti <[email protected]> > wrote: > >> 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 >>> <https://urldefense.com/v3/__https://drive.google.com/file/d/1CwHww6U2ChMU2QtxqtLga5lMpIJ6sGIB/view?usp=sharing__;!!Dq0X2DkFhyF93HkjWTBQKhk!BGz7gU8iVHD_LIFRqp54_MjCM_ewpScXQESV8k9KLL002kh7RAfyyqjt6FsNsjIN_8SXdw$> >>> On 7/12/2020 9:07 AM, shamik chakrabarti wrote: >>> >>> Dear Prof. Gavin, >>> >>> I am using wien 2k 19.1 & surprisingly I am not >>> getting any error regarding core-leakage. (I have kept initial reduction of >>> RMT to 0%) The output is as given below. >>> Commandline: x lstart -up >>> Program input is: "13 -6.0 " >>> >>> SELECT XCPOT: >>> recommended: PBE [(13) GGA of Perdew-Burke-Ernzerhof 96] >>> LDA [( 5)] >>> WC [(11) GGA of Wu-Cohen 2006] >>> PBESOL [(19) GGA of Perdew etal. 2008] >>> SELECT ENERGY to separate core and valence states: >>> recommended: -6.0 Ry (check how much core charge leaks out of >>> MT-sphere) >>> ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to >>> select core state >>> STOP LSTART ENDS >>> 1.4u 0.0s 0:01.45 100.0% 0+0k 0+11872io 0pf+0w >>> >>> & during 1st iteration, it is showing the ghost band error >>> >>> with regards, >>> >>> On Sun, 12 Jul 2020 at 19:49, Gavin Abo <[email protected]> wrote: >>> >>>> Probably you need to mention how you handled the core leakage issue >>>> during initialization (init_lapw) of WIEN2k 19.2 since if that was not >>>> addressed it might lead to the QTL error later during the scf: >>>> >>>> username@computername:~/wiendata/Li2NiPO4F_check$ 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 >>>> <https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!BGz7gU8iVHD_LIFRqp54_MjCM_ewpScXQESV8k9KLL002kh7RAfyyqjt6FsNsjLBMugi7w$> >>>> SEARCH the MAILING-LIST at: >>>> http://www.mail-archive.com/[email protected]/index.html >>>> <https://urldefense.com/v3/__http://www.mail-archive.com/[email protected]/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BGz7gU8iVHD_LIFRqp54_MjCM_ewpScXQESV8k9KLL002kh7RAfyyqjt6FsNsjL6iY4kJg$> >>>> >>> >>> >>> -- >>> 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 >>> <https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!BGz7gU8iVHD_LIFRqp54_MjCM_ewpScXQESV8k9KLL002kh7RAfyyqjt6FsNsjLBMugi7w$> >>> SEARCH the MAILING-LIST at: >>> http://www.mail-archive.com/[email protected]/index.html >>> <https://urldefense.com/v3/__http://www.mail-archive.com/[email protected]/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BGz7gU8iVHD_LIFRqp54_MjCM_ewpScXQESV8k9KLL002kh7RAfyyqjt6FsNsjL6iY4kJg$> >>> >> >> >> -- >> Dr. Shamik Chakrabarti >> Research Fellow >> Department of Physics >> Indian Institute of Technology Patna >> Bihta-801103 >> Patna >> Bihar, India >> > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > _______________________________________________ > Wien mailing list > [email protected] > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!BGz7gU8iVHD_LIFRqp54_MjCM_ewpScXQESV8k9KLL002kh7RAfyyqjt6FsNsjLBMugi7w$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/[email protected]/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BGz7gU8iVHD_LIFRqp54_MjCM_ewpScXQESV8k9KLL002kh7RAfyyqjt6FsNsjL6iY4kJg$ > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
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