[Wien] Energy converged but charge not converging for charged supercell
Ashwani Kumar
ashwani.ism at gmail.com
Sat Jun 6 23:50:12 CEST 2020
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
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charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS : CHARGE DISTANCE ( 0.6704804 for atom 12 spin 1) 0.1244926
charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS : CHARGE DISTANCE ( 0.3888659 for atom 12 spin 1) 0.0927111
charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS : CHARGE DISTANCE ( 0.2422254 for atom 12 spin 1) 0.0603737
charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS : CHARGE DISTANCE ( 0.0871727 for atom 12 spin 1) 0.0240639
charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS : CHARGE DISTANCE ( 0.0377790 for atom 12 spin 1) 0.0079717
charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS : CHARGE DISTANCE ( 0.0179753 for atom 12 spin 1) 0.0039629
charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS : CHARGE DISTANCE ( 0.0102552 for atom 12 spin 1) 0.0023311
charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS : CHARGE DISTANCE ( 0.0039891 for atom 8 spin 1) 0.0011625
charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS : CHARGE DISTANCE ( 0.0011438 for atom 12 spin 1) 0.0004224
charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS : CHARGE DISTANCE ( 0.0004955 for atom 12 spin 1) 0.0001989
charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS : CHARGE DISTANCE ( 0.0004350 for atom 11 spin 1) 0.0000913
charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS : CHARGE DISTANCE ( 0.0002947 for atom 11 spin 1) 0.0000612
charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS : CHARGE DISTANCE ( 0.0001701 for atom 10 spin 1) 0.0000322
charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS : CHARGE DISTANCE ( 0.0000418 for atom 12 spin 1) 0.0000091
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charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259525.32686245
charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259525.27648371
charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259525.39203810
charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259525.44277203
charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259525.55450890
charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259525.82513934
charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259526.01812729
charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259526.02143579
charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259526.02313375
charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259526.02416792
charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259526.02418850
charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259526.02408842
charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259526.02401185
charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259526.02397637
charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259526.02395288
charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259526.02395391
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super.scf::DIS : CHARGE DISTANCE ( 0.0897133 for atom 12 spin 1) 0.0258624
super.scf::DIS : CHARGE DISTANCE ( 0.0784587 for atom 12 spin 1) 0.0230616
super.scf::DIS : CHARGE DISTANCE ( 0.0671386 for atom 10 spin 1) 0.0174281
super.scf::DIS : CHARGE DISTANCE ( 0.0302730 for atom 7 spin 1) 0.0086047
super.scf::DIS : CHARGE DISTANCE ( 0.0188091 for atom 11 spin 1) 0.0045396
super.scf::DIS : CHARGE DISTANCE ( 0.0106750 for atom 12 spin 1) 0.0028549
super.scf::DIS : CHARGE DISTANCE ( 0.0104695 for atom 9 spin 1) 0.0020048
super.scf::DIS : CHARGE DISTANCE ( 0.0033680 for atom 9 spin 1) 0.0008197
super.scf::DIS : CHARGE DISTANCE ( 0.0022168 for atom 12 spin 1) 0.0005527
super.scf::DIS : CHARGE DISTANCE ( 0.0016702 for atom 12 spin 1) 0.0004025
super.scf::DIS : CHARGE DISTANCE ( 0.0012197 for atom 9 spin 1) 0.0003299
super.scf::DIS : CHARGE DISTANCE ( 0.0005517 for atom 9 spin 1) 0.0001523
super.scf::DIS : CHARGE DISTANCE ( 0.0010093 for atom 11 spin 1) 0.0001301
super.scf::DIS : CHARGE DISTANCE ( 0.0002942 for atom 9 spin 1) 0.0000941
super.scf::DIS : CHARGE DISTANCE ( 0.0002161 for atom 10 spin 1) 0.0000530
super.scf::DIS : CHARGE DISTANCE ( 0.0002504 for atom 10 spin 1) 0.0000470
super.scf::DIS : CHARGE DISTANCE ( 0.0002215 for atom 11 spin 1) 0.0000399
super.scf::DIS : CHARGE DISTANCE ( 0.0002936 for atom 9 spin 1) 0.0000426
super.scf::DIS : CHARGE DISTANCE ( 0.0002179 for atom 9 spin 1) 0.0000309
super.scf::DIS : CHARGE DISTANCE ( 0.0002673 for atom 11 spin 1) 0.0000327
super.scf::DIS : CHARGE DISTANCE ( 0.0002194 for atom 11 spin 1) 0.0000257
super.scf::DIS : CHARGE DISTANCE ( 0.0002197 for atom 11 spin 1) 0.0000262
super.scf::DIS : CHARGE DISTANCE ( 0.0002672 for atom 11 spin 1) 0.0000304
super.scf::DIS : CHARGE DISTANCE ( 0.0002145 for atom 11 spin 1) 0.0000238
super.scf::DIS : CHARGE DISTANCE ( 0.0002689 for atom 11 spin 1) 0.0000302
super.scf::DIS : CHARGE DISTANCE ( 0.0002140 for atom 11 spin 1) 0.0000239
super.scf::DIS : CHARGE DISTANCE ( 0.0002691 for atom 11 spin 1) 0.0000301
super.scf::DIS : CHARGE DISTANCE ( 0.0002132 for atom 11 spin 1) 0.0000238
super.scf::DIS : CHARGE DISTANCE ( 0.0002685 for atom 11 spin 1) 0.0000301
super.scf::DIS : CHARGE DISTANCE ( 0.0002131 for atom 11 spin 1) 0.0000238
super.scf::DIS : CHARGE DISTANCE ( 0.0002125 for atom 11 spin 1) 0.0000238
super.scf::DIS : CHARGE DISTANCE ( 0.0002127 for atom 11 spin 1) 0.0000237
super.scf::DIS : CHARGE DISTANCE ( 0.0002129 for atom 11 spin 1) 0.0000238
super.scf::DIS : CHARGE DISTANCE ( 0.0002129 for atom 11 spin 1) 0.0000238
super.scf::DIS : CHARGE DISTANCE ( 0.0002128 for atom 11 spin 1) 0.0000238
*************************CHARGE CONVERGED FOR NEUTRAL SUPERCELL********************************************
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::DIS : CHARGE DISTANCE ( 0.2724214 for atom 5 spin 1) 0.1708257
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::DIS : CHARGE DISTANCE ( 0.2041428 for atom 7 spin 1) 0.0836457
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::DIS : CHARGE DISTANCE ( 0.0848862 for atom 5 spin 1) 0.0468475
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::DIS : CHARGE DISTANCE ( 0.0698015 for atom 5 spin 1) 0.0274793
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::DIS : CHARGE DISTANCE ( 0.0274447 for atom 7 spin 1) 0.0114315
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::DIS : CHARGE DISTANCE ( 0.0298957 for atom 12 spin 1) 0.0100392
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::DIS : CHARGE DISTANCE ( 0.0101597 for atom 12 spin 1) 0.0074449
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::DIS : CHARGE DISTANCE ( 0.0084769 for atom 12 spin 1) 0.0052047
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::DIS : CHARGE DISTANCE ( 0.0055073 for atom 9 spin 1) 0.0025292
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::DIS : CHARGE DISTANCE ( 0.0039396 for atom 4 spin 1) 0.0017405
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::DIS : CHARGE DISTANCE ( 0.0035472 for atom 7 spin 1) 0.0010369
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::DIS : CHARGE DISTANCE ( 0.0022785 for atom 4 spin 1) 0.0008396
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::DIS : CHARGE DISTANCE ( 0.0029954 for atom 4 spin 1) 0.0006573
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::DIS : CHARGE DISTANCE ( 0.0030482 for atom 4 spin 1) 0.0006912
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::DIS : CHARGE DISTANCE ( 0.0028107 for atom 4 spin 1) 0.0006011
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::DIS : CHARGE DISTANCE ( 0.0010590 for atom 4 spin 1) 0.0002770
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::DIS : CHARGE DISTANCE ( 0.0005559 for atom 12 spin 1) 0.0001959
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::DIS : CHARGE DISTANCE ( 0.0003533 for atom 4 spin 1) 0.0001202
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::DIS : CHARGE DISTANCE ( 0.0002944 for atom 4 spin 1) 0.0001002
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::DIS : CHARGE DISTANCE ( 0.0003352 for atom 4 spin 1) 0.0001025
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::DIS : CHARGE DISTANCE ( 0.0002907 for atom 4 spin 1) 0.0000996
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::DIS : CHARGE DISTANCE ( 0.0001953 for atom 1 spin 1) 0.0000743
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::DIS : CHARGE DISTANCE ( 0.0001635 for atom 12 spin 1) 0.0000596
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::DIS : CHARGE DISTANCE ( 0.0001246 for atom 12 spin 1) 0.0000362
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::DIS : CHARGE DISTANCE ( 0.0000695 for atom 12 spin 1) 0.0000199
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super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.62437978
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.50373841
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.31887490
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.24635105
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.17595086
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.18598612
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.18780888
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.18610479
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.18286669
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.15118893
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.15124281
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.15014388
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.14840328
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.14707248
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.14688698
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.14701007
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.14665337
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.14645573
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.14639988
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.14645717
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.14645195
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.14645582
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.14644229
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.14644270
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.14642868
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.14642063
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.14641535
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.14641554
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.14641463
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.14641637
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.14641212
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.14641124
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.14641210
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.14641147
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.14641179
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.14641140
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.14641137
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.14641179
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.14641087
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.14641085
super.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259568.14641086
**************************ENERGY converged for NEUTRAL SUPERCELL**********************************************
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::ENE : ********** TOTAL ENERGY IN Ry = -259569.21030627
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::ENE : ********** TOTAL ENERGY IN Ry = -259568.66058956
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::ENE : ********** TOTAL ENERGY IN Ry = -259568.68054566
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::ENE : ********** TOTAL ENERGY IN Ry = -259568.99206293
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::ENE : ********** TOTAL ENERGY IN Ry = -259569.12947492
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::ENE : ********** TOTAL ENERGY IN Ry = -259569.23528185
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::ENE : ********** TOTAL ENERGY IN Ry = -259569.25862256
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::ENE : ********** TOTAL ENERGY IN Ry = -259569.25887642
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::ENE : ********** TOTAL ENERGY IN Ry = -259569.25597586
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::ENE : ********** TOTAL ENERGY IN Ry = -259569.25664065
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::ENE : ********** TOTAL ENERGY IN Ry = -259569.25746332
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::ENE : ********** TOTAL ENERGY IN Ry = -259569.25852827
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::ENE : ********** TOTAL ENERGY IN Ry = -259569.25924341
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::ENE : ********** TOTAL ENERGY IN Ry = -259569.25948274
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::ENE : ********** TOTAL ENERGY IN Ry = -259569.25969671
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::ENE : ********** TOTAL ENERGY IN Ry = -259569.26009585
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::ENE : ********** TOTAL ENERGY IN Ry = -259569.26023921
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::ENE : ********** TOTAL ENERGY IN Ry = -259569.26023147
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::ENE : ********** TOTAL ENERGY IN Ry = -259569.26022325
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::ENE : ********** TOTAL ENERGY IN Ry = -259569.26020493
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::ENE : ********** TOTAL ENERGY IN Ry = -259569.26020780
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::ENE : ********** TOTAL ENERGY IN Ry = -259569.26024292
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::ENE : ********** TOTAL ENERGY IN Ry = -259569.26025003
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::ENE : ********** TOTAL ENERGY IN Ry = -259569.26030489
supersto_rmt5%_ect6_rkm5.5_rkgen50_ecc3.scf::ENE : ********** TOTAL ENERGY IN Ry = -259569.26031727
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