[Wien] DIS & ENE for 72 iterations (without getting convergence)
shamik chakrabarti
shamik15041981 at gmail.com
Wed Jun 15 11:50:45 CEST 2022
Dear Prof. Tran,
Below is the description as you want,
Analysis
Analysis of parameter:
:ENE :DIS
in GN_Li_TEMP_TETRA.scf (showing last 75 / 1 lines)
--- ENE -----------
:ENE : ********** TOTAL ENERGY IN Ry = -505.56961299
:ENE : ********** TOTAL ENERGY IN Ry = -505.55876836
:ENE : ********** TOTAL ENERGY IN Ry = -505.54417557
:ENE : ********** TOTAL ENERGY IN Ry = -505.54026763
:ENE : ********** TOTAL ENERGY IN Ry = -505.53634595
:ENE : ********** TOTAL ENERGY IN Ry = -505.53365199
:ENE : ********** TOTAL ENERGY IN Ry = -505.53138346
:ENE : ********** TOTAL ENERGY IN Ry = -505.52988152
:ENE : ********** TOTAL ENERGY IN Ry = -505.52864990
:ENE : ********** TOTAL ENERGY IN Ry = -505.52760491
:ENE : ********** TOTAL ENERGY IN Ry = -505.52602115
:ENE : ********** TOTAL ENERGY IN Ry = -505.52906292
:ENE : ********** TOTAL ENERGY IN Ry = -505.53252999
:ENE : ********** TOTAL ENERGY IN Ry = -505.53512128
:ENE : ********** TOTAL ENERGY IN Ry = -505.53811892
:ENE : ********** TOTAL ENERGY IN Ry = -505.54018018
:ENE : ********** TOTAL ENERGY IN Ry = -505.54771079
:ENE : ********** TOTAL ENERGY IN Ry = -505.54217949
:ENE : ********** TOTAL ENERGY IN Ry = -505.54855162
:ENE : ********** TOTAL ENERGY IN Ry = -505.54289300
:ENE : ********** TOTAL ENERGY IN Ry = -505.54918454
:ENE : ********** TOTAL ENERGY IN Ry = -505.54315938
:ENE : ********** TOTAL ENERGY IN Ry = -505.54974347
:ENE : ********** TOTAL ENERGY IN Ry = -505.54242388
:ENE : ********** TOTAL ENERGY IN Ry = -505.54919436
:ENE : ********** TOTAL ENERGY IN Ry = -505.54330780
:ENE : ********** TOTAL ENERGY IN Ry = -505.54734921
:ENE : ********** TOTAL ENERGY IN Ry = -505.54414821
:ENE : ********** TOTAL ENERGY IN Ry = -505.55418670
:ENE : ********** TOTAL ENERGY IN Ry = -505.55878297
:ENE : ********** TOTAL ENERGY IN Ry = -505.57195029
:ENE : ********** TOTAL ENERGY IN Ry = -505.58662768
:ENE : ********** TOTAL ENERGY IN Ry = -505.57625332
:ENE : ********** TOTAL ENERGY IN Ry = -505.56692646
:ENE : ********** TOTAL ENERGY IN Ry = -505.57844536
:ENE : ********** TOTAL ENERGY IN Ry = -505.60330498
:ENE : ********** TOTAL ENERGY IN Ry = -505.57721839
:ENE : ********** TOTAL ENERGY IN Ry = -505.56595338
:ENE : ********** TOTAL ENERGY IN Ry = -505.57868063
:ENE : ********** TOTAL ENERGY IN Ry = -505.57708345
:ENE : ********** TOTAL ENERGY IN Ry = -505.55855635
:ENE : ********** TOTAL ENERGY IN Ry = -505.56992755
:ENE : ********** TOTAL ENERGY IN Ry = -505.53996841
:ENE : ********** TOTAL ENERGY IN Ry = -505.54593106
:ENE : ********** TOTAL ENERGY IN Ry = -505.53690198
:ENE : ********** TOTAL ENERGY IN Ry = -505.53741156
:ENE : ********** TOTAL ENERGY IN Ry = -505.54163018
:ENE : ********** TOTAL ENERGY IN Ry = -505.54943059
:ENE : ********** TOTAL ENERGY IN Ry = -505.55538648
:ENE : ********** TOTAL ENERGY IN Ry = -505.53838044
:ENE : ********** TOTAL ENERGY IN Ry = -505.52348022
:ENE : ********** TOTAL ENERGY IN Ry = -505.52341480
:ENE : ********** TOTAL ENERGY IN Ry = -505.52678457
:ENE : ********** TOTAL ENERGY IN Ry = -505.51784137
:ENE : ********** TOTAL ENERGY IN Ry = -505.51650979
:ENE : ********** TOTAL ENERGY IN Ry = -505.53643341
:ENE : ********** TOTAL ENERGY IN Ry = -505.54804570
:ENE : ********** TOTAL ENERGY IN Ry = -505.56505236
:ENE : ********** TOTAL ENERGY IN Ry = -505.56275319
:ENE : ********** TOTAL ENERGY IN Ry = -505.57437182
:ENE : ********** TOTAL ENERGY IN Ry = -505.57192736
:ENE : ********** TOTAL ENERGY IN Ry = -505.56550067
:ENE : ********** TOTAL ENERGY IN Ry = -505.56621280
:ENE : ********** TOTAL ENERGY IN Ry = -505.55419646
:ENE : ********** TOTAL ENERGY IN Ry = -505.55522551
:ENE : ********** TOTAL ENERGY IN Ry = -505.54073299
:ENE : ********** TOTAL ENERGY IN Ry = -505.54253668
:ENE : ********** TOTAL ENERGY IN Ry = -505.54688505
:ENE : ********** TOTAL ENERGY IN Ry = -505.54426530
:ENE : ********** TOTAL ENERGY IN Ry = -505.53129501
:ENE : ********** TOTAL ENERGY IN Ry = -505.53562517
:ENE : ********** TOTAL ENERGY IN Ry = -505.53523118
:ENE : ********** TOTAL ENERGY IN Ry = -505.54045526
:ENE : ********** TOTAL ENERGY IN Ry = -505.54754853
:ENE : ********** TOTAL ENERGY IN Ry = -505.54708268
--- DIS -----------
:DIS : CHARGE DISTANCE ( 0.0000538 for atom 6 spin 1) 0.0001241
:DIS : CHARGE DISTANCE ( 0.0171430 for atom 3 spin 1) 0.0478457
:DIS : CHARGE DISTANCE ( 0.0266324 for atom 2 spin 2) 0.0709146
:DIS : CHARGE DISTANCE ( 0.0336837 for atom 2 spin 1) 0.0844816
:DIS : CHARGE DISTANCE ( 0.0383461 for atom 2 spin 1) 0.0928219
:DIS : CHARGE DISTANCE ( 0.0413239 for atom 2 spin 1) 0.0982517
:DIS : CHARGE DISTANCE ( 0.0434185 for atom 2 spin 1) 0.1020807
:DIS : CHARGE DISTANCE ( 0.0450719 for atom 2 spin 1) 0.1047941
:DIS : CHARGE DISTANCE ( 0.0471844 for atom 2 spin 1) 0.1062419
:DIS : CHARGE DISTANCE ( 0.0530028 for atom 2 spin 1) 0.1084856
:DIS : CHARGE DISTANCE ( 0.0644401 for atom 2 spin 1) 0.1111513
:DIS : CHARGE DISTANCE ( 0.0656711 for atom 2 spin 1) 0.1117373
:DIS : CHARGE DISTANCE ( 0.0657311 for atom 2 spin 1) 0.1119854
:DIS : CHARGE DISTANCE ( 0.0656205 for atom 2 spin 1) 0.1120536
:DIS : CHARGE DISTANCE ( 0.0654600 for atom 2 spin 1) 0.1132143
:DIS : CHARGE DISTANCE ( 0.0653536 for atom 2 spin 1) 0.1163081
:DIS : CHARGE DISTANCE ( 0.0651926 for atom 2 spin 1) 0.1155374
:DIS : CHARGE DISTANCE ( 0.0651070 for atom 2 spin 1) 0.1162116
:DIS : CHARGE DISTANCE ( 0.0650282 for atom 2 spin 1) 0.1156134
:DIS : CHARGE DISTANCE ( 0.0650099 for atom 2 spin 1) 0.1164000
:DIS : CHARGE DISTANCE ( 0.0649389 for atom 2 spin 1) 0.1154794
:DIS : CHARGE DISTANCE ( 0.0654392 for atom 2 spin 1) 0.1180967
:DIS : CHARGE DISTANCE ( 0.0656596 for atom 2 spin 1) 0.1183440
:DIS : CHARGE DISTANCE ( 0.0656133 for atom 2 spin 1) 0.1184560
:DIS : CHARGE DISTANCE ( 0.0658310 for atom 2 spin 1) 0.1154168
:DIS : CHARGE DISTANCE ( 0.0660909 for atom 2 spin 1) 0.1126842
:DIS : CHARGE DISTANCE ( 0.0659526 for atom 2 spin 1) 0.1095210
:DIS : CHARGE DISTANCE ( 0.0635315 for atom 2 spin 1) 0.1116807
:DIS : CHARGE DISTANCE ( 0.0640587 for atom 2 spin 1) 0.1097313
:DIS : CHARGE DISTANCE ( 0.0632728 for atom 2 spin 1) 0.1035271
:DIS : CHARGE DISTANCE ( 0.0591453 for atom 2 spin 1) 0.1138339
:DIS : CHARGE DISTANCE ( 0.0533858 for atom 2 spin 1) 0.1195782
:DIS : CHARGE DISTANCE ( 0.0492341 for atom 2 spin 1) 0.1203212
:DIS : CHARGE DISTANCE ( 0.0450250 for atom 6 spin 1) 0.1116286
:DIS : CHARGE DISTANCE ( 0.0470749 for atom 6 spin 1) 0.1086028
:DIS : CHARGE DISTANCE ( 0.0492109 for atom 5 spin 2) 0.1125819
:DIS : CHARGE DISTANCE ( 0.0489151 for atom 6 spin 1) 0.1082889
:DIS : CHARGE DISTANCE ( 0.0451141 for atom 6 spin 2) 0.0985709
:DIS : CHARGE DISTANCE ( 0.0473354 for atom 4 spin 2) 0.0949893
:DIS : CHARGE DISTANCE ( 0.0489423 for atom 4 spin 2) 0.0905471
:DIS : CHARGE DISTANCE ( 0.0382771 for atom 5 spin 2) 0.0734065
:DIS : CHARGE DISTANCE ( 0.0575090 for atom 2 spin 2) 0.0432427
:DIS : CHARGE DISTANCE ( 0.0556898 for atom 2 spin 2) 0.0569013
:DIS : CHARGE DISTANCE ( 0.0566490 for atom 2 spin 2) 0.0684359
:DIS : CHARGE DISTANCE ( 0.0552309 for atom 2 spin 2) 0.0772831
:DIS : CHARGE DISTANCE ( 0.0599390 for atom 4 spin 2) 0.0828773
:DIS : CHARGE DISTANCE ( 0.0606518 for atom 4 spin 2) 0.1021918
:DIS : CHARGE DISTANCE ( 0.0732313 for atom 4 spin 2) 0.1117117
:DIS : CHARGE DISTANCE ( 0.0963945 for atom 5 spin 2) 0.1331691
:DIS : CHARGE DISTANCE ( 0.1057379 for atom 5 spin 2) 0.1465477
:DIS : CHARGE DISTANCE ( 0.1063377 for atom 5 spin 2) 0.1513106
:DIS : CHARGE DISTANCE ( 0.1076343 for atom 5 spin 2) 0.1559553
:DIS : CHARGE DISTANCE ( 0.1075436 for atom 5 spin 2) 0.1639317
:DIS : CHARGE DISTANCE ( 0.1094933 for atom 5 spin 2) 0.1716553
:DIS : CHARGE DISTANCE ( 0.0973907 for atom 4 spin 2) 0.1521158
:DIS : CHARGE DISTANCE ( 0.0872199 for atom 4 spin 2) 0.1305087
:DIS : CHARGE DISTANCE ( 0.0738576 for atom 4 spin 2) 0.1299318
:DIS : CHARGE DISTANCE ( 0.0668150 for atom 4 spin 2) 0.1141658
:DIS : CHARGE DISTANCE ( 0.0611647 for atom 4 spin 2) 0.1257389
:DIS : CHARGE DISTANCE ( 0.0574514 for atom 4 spin 2) 0.1107595
:DIS : CHARGE DISTANCE ( 0.0542659 for atom 4 spin 2) 0.1080591
:DIS : CHARGE DISTANCE ( 0.0643778 for atom 4 spin 2) 0.1220608
:DIS : CHARGE DISTANCE ( 0.0665175 for atom 4 spin 2) 0.1159202
:DIS : CHARGE DISTANCE ( 0.0690758 for atom 5 spin 2) 0.1276257
:DIS : CHARGE DISTANCE ( 0.0814346 for atom 4 spin 2) 0.1211556
:DIS : CHARGE DISTANCE ( 0.0809995 for atom 5 spin 2) 0.1204213
:DIS : CHARGE DISTANCE ( 0.0749429 for atom 5 spin 2) 0.1194248
:DIS : CHARGE DISTANCE ( 0.0791378 for atom 6 spin 2) 0.1295270
:DIS : CHARGE DISTANCE ( 0.0929466 for atom 6 spin 2) 0.1395017
:DIS : CHARGE DISTANCE ( 0.0952392 for atom 6 spin 2) 0.1425026
:DIS : CHARGE DISTANCE ( 0.0985462 for atom 6 spin 2) 0.1349318
:DIS : CHARGE DISTANCE ( 0.0985828 for atom 6 spin 2) 0.1188199
:DIS : CHARGE DISTANCE ( 0.0999309 for atom 6 spin 2) 0.1108338
:DIS : CHARGE DISTANCE ( 0.0946180 for atom 6 spin 2) 0.1046855
:DIS : CHARGE DISTANCE ( 0.0938609 for atom 6 spin 2) 0.1094238
with regards,
w2web © luitz.at
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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