Hello Dr. Marks, I could not explain myself due to 40 kb size limitation. I want to calculate EFG, asymmetry parameter at Ta in Ta-doped Strontium titanate (3x3x3) supercell. Replaced 1 Ti atom with Ta atom. SCF converged well for neutral supercell (Ta in +4 OS). Then did force convergence and minimization to obtain optimized structure. Now supercell is made charged by adding 1e in *case.in2* and *case.inm *edited by adding 1.0 (for Ta=+5 OS). SCF (:DIS and :ENE) converged for rkmax=4.0 but :DIS is not converging for rkmax=5.5. I wanted to speed up my calculation so initially started with rkmax=4.0 and then with rkmax=5.5 for charged supercell.
thanking you, A. kumar On Sun, Jun 7, 2020 at 3:30 AM Laurence Marks <laurence.ma...@gmail.com> wrote: > You have not provided enough information for anyone to guess. Basic info > is described in the list recommendation, and include: > 1) RMTs > 2) K-points > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > _____ > Professor Laurence Marks > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Gyorgi > www.numis.northwestern.edu > > On Sat, Jun 6, 2020, 16:50 Ashwani Kumar <ashwani....@gmail.com> wrote: > >> hi. >> SCF for charged supercell (added 1 electron in case.in2 & 1.0 in >> case.inm) is not converging for rkmax 5.5. :ENE and :DIS shows energy >> convergence but non convergence of charge distance. For rkmax 4.0 , >> both :ENE and :DIS converged. :ENE and :DIS outputs are attached for >> your reference. please see 'super.scf" as the latest SCF in the file. >> what could be the reason for non convergence of :DIS parameter and how >> can i make it to converge. >> >> -A. kumar >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> >> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!DymN3I33TrpwBqLF7jPfwt-u9Tg69u13oXcRo9NSMsHkeGmEoXehAt3OfBJVoUVA3q4KDg$ >> SEARCH the MAILING-LIST at: >> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DymN3I33TrpwBqLF7jPfwt-u9Tg69u13oXcRo9NSMsHkeGmEoXehAt3OfBJVoUUT23K4Pg$ >> > _______________________________________________ > 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 >
*********************CHARGED SUPERCELL, rkmax 4.0, kgen 150, ecut -6.5, vxc 13***************** charged supercell.scf::DIS: CHARGE DISTANCE ( 0.6704804 for atom 12 spin 1) 0.1244926 charged supercell.scf::DIS: CHARGE DISTANCE ( 0.3888659 for atom 12 spin 1) 0.0927111 charged supercell.scf::DIS: CHARGE DISTANCE ( 0.2422254 for atom 12 spin 1) 0.0603737 charged supercell.scf::DIS: CHARGE DISTANCE ( 0.0871727 for atom 12 spin 1) 0.0240639 charged supercell.scf::DIS: CHARGE DISTANCE ( 0.0377790 for atom 12 spin 1) 0.0079717 charged supercell.scf::DIS: CHARGE DISTANCE ( 0.0179753 for atom 12 spin 1) 0.0039629 charged supercell.scf::DIS: CHARGE DISTANCE ( 0.0102552 for atom 12 spin 1) 0.0023311 charged supercell.scf::DIS: CHARGE DISTANCE ( 0.0039891 for atom 8 spin 1) 0.0011625 charged supercell.scf::DIS: CHARGE DISTANCE ( 0.0011438 for atom 12 spin 1) 0.0004224 charged supercell.scf::DIS: CHARGE DISTANCE ( 0.0004955 for atom 12 spin 1) 0.0001989 charged supercell.scf::DIS: CHARGE DISTANCE ( 0.0004350 for atom 11 spin 1) 0.0000913 charged supercell.scf::DIS: CHARGE DISTANCE ( 0.0002947 for atom 11 spin 1) 0.0000612 charged supercell.scf::DIS: CHARGE DISTANCE ( 0.0001701 for atom 10 spin 1) 0.0000322 charged supercell.scf::DIS: CHARGE DISTANCE ( 0.0000418 for atom 12 spin 1) 0.0000091
########################Case.in2############################################## TOT (TOT,FOR,QTL,EFG,FERMI) -12.5 1096.0 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) 0 0 2 0 4 0 4 4 6 0 6 4 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 0 0 2 0 4 0 4 4 6 0 6 4 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 0 0 2 0 4 0 4 4 6 0 6 4 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 12.00 GMAX NOFILE FILE/NOFILE write recprlist ######################################Case.in2#######################################
######################case.inm####################### MSR1 1.0 YES (BROYD/PRATT, BG charge (-1 for core hole), norm) 0.20 mixing FACTOR for BROYD/PRATT scheme 1.00 1.00 PW and CLM-scaling factors 9999 8 idum, HISTORY ###################Case.inm###########################
**********Charged Supercell, rkmax 5.5, kgen 150, ecut -6.5, vxc 13*********************** Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0671386 for atom 10 spin 1) 0.0174281 Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0302730 for atom 7 spin 1) 0.0086047 Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0188091 for atom 11 spin 1) 0.0045396 Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0106750 for atom 12 spin 1) 0.0028549 Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0104695 for atom 9 spin 1) 0.0020048 Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0033680 for atom 9 spin 1) 0.0008197 Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0022168 for atom 12 spin 1) 0.0005527 Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0016702 for atom 12 spin 1) 0.0004025 Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0012197 for atom 9 spin 1) 0.0003299 Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0005517 for atom 9 spin 1) 0.0001523 Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0010093 for atom 11 spin 1) 0.0001301 Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002942 for atom 9 spin 1) 0.0000941 Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002161 for atom 10 spin 1) 0.0000530 Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002504 for atom 10 spin 1) 0.0000470 Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002215 for atom 11 spin 1) 0.0000399 Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002936 for atom 9 spin 1) 0.0000426 Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002179 for atom 9 spin 1) 0.0000309 Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002673 for atom 11 spin 1) 0.0000327 Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002194 for atom 11 spin 1) 0.0000257 Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002197 for atom 11 spin 1) 0.0000262 Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002672 for atom 11 spin 1) 0.0000304 Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002145 for atom 11 spin 1) 0.0000238 Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002689 for atom 11 spin 1) 0.0000302 Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002140 for atom 11 spin 1) 0.0000239 Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002691 for atom 11 spin 1) 0.0000301 Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002132 for atom 11 spin 1) 0.0000238 Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002685 for atom 11 spin 1) 0.0000301 Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002131 for atom 11 spin 1) 0.0000238 Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002125 for atom 11 spin 1) 0.0000238 Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002127 for atom 11 spin 1) 0.0000237 Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002129 for atom 11 spin 1) 0.0000238 Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002129 for atom 11 spin 1) 0.0000238 Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002128 for atom 11 spin 1) 0.0000238 *************************NEUTRAL SUPERCELL, rkmax 5.5, kgen 150, ecut -6.5, vxc 13************** Neutral supercell.scf:: : CHARGE DISTANCE ( 0.2041428 for atom 7 spin 1) 0.0836457 Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0848862 for atom 5 spin 1) 0.0468475 Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0698015 for atom 5 spin 1) 0.0274793 Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0274447 for atom 7 spin 1) 0.0114315 Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0298957 for atom 12 spin 1) 0.0100392 Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0101597 for atom 12 spin 1) 0.0074449 Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0084769 for atom 12 spin 1) 0.0052047 Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0055073 for atom 9 spin 1) 0.0025292 Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0039396 for atom 4 spin 1) 0.0017405 Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0035472 for atom 7 spin 1) 0.0010369 Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0022785 for atom 4 spin 1) 0.0008396 Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0029954 for atom 4 spin 1) 0.0006573 Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0030482 for atom 4 spin 1) 0.0006912 Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0028107 for atom 4 spin 1) 0.0006011 Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0010590 for atom 4 spin 1) 0.0002770 Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0005559 for atom 12 spin 1) 0.0001959 Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0003533 for atom 4 spin 1) 0.0001202 Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0002944 for atom 4 spin 1) 0.0001002 Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0003352 for atom 4 spin 1) 0.0001025 Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0002907 for atom 4 spin 1) 0.0000996 Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0001953 for atom 1 spin 1) 0.0000743 Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0001635 for atom 12 spin 1) 0.0000596 Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0001246 for atom 12 spin 1) 0.0000362 Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0000695 for atom 12 spin 1) 0.0000199
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