[Wien] need clarification on changes in spin magnetic moment in cell after SCF run
venkatesh chandragiri
venkyphysicsiitm at gmail.com
Thu Aug 22 10:44:20 CEST 2013
Dear sir,
i have tried what you told, these are the results....please look into this
and send me your suggestions.
"By the way, make grep for MMI037, MMI041 and other, and check if the
moments are stable"
Yes sir, the moments are quite stable as you can you see from the below
data. Further, i have also given the charge convergence data on this
structure.
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = 0.99890
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = 0.98252
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = 0.91246
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = 0.86222
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = 0.46132
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = 0.24506
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.02647
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.22951
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.29596
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.30481
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.36137
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.39686
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.38935
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.37947
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.41662
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.47517
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.50761
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.51875
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.52907
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.55824
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.57765
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.58062
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.58983
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.54167
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.52323
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.49507
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.43701
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.39004
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.23647
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.23305
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.18129
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.16631
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.15073
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.14239
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.13428
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.10596
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.11202
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.09177
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.08887
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.08722
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.08301
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.08345
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.07489
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.07535
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.07340
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.07175
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.07002
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06838
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06762
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06678
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06665
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06627
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06597
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06547
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06491
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06498
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06505
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06502
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06507
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06503
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06505
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06506
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06509
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06508
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06503
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06506
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06503
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06503
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06504
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06504
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06505
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06505
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06509
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06511
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06512
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06513
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06516
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06515
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06520
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06521
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06524
:MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.06525
------------------------------------------------------------------------------------------------------
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = 1.00142
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = 0.98544
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = 0.90941
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = 0.87627
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = 0.52277
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = 0.37124
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = 0.08345
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.06480
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.11310
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.10418
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.15170
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.19035
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.19300
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.17201
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.20097
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.24794
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.27963
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.28508
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.29251
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.31931
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.33522
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.33897
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.35567
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.32782
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.32364
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.31298
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.28405
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.26110
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.18485
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.17598
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.14717
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.13809
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.12733
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.12009
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.11444
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.08895
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.09288
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.07238
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.07069
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.06820
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.06445
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.06526
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05900
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05959
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05841
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05780
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05715
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05646
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05631
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05587
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05587
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05571
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05564
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05545
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05526
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05536
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05544
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05553
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05564
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05566
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05572
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05592
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05602
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05624
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05641
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05651
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05660
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05668
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05673
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05678
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05688
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05689
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05705
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05709
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05712
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05715
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05721
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05720
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05730
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05732
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05738
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05740
--------------------------------------------------------
:DIS : CHARGE DISTANCE ( 1.2472944 for atom 20 spin 1)
1.0081744
:DIS : CHARGE DISTANCE ( 0.8961668 for atom 1 spin 1)
0.7602597
:DIS : CHARGE DISTANCE ( 0.8412779 for atom 1 spin 1)
0.7427952
:DIS : CHARGE DISTANCE ( 1.4159887 for atom 20 spin 1)
0.8753178
:DIS : CHARGE DISTANCE ( 1.1230006 for atom 1 spin 1)
0.7644665
:DIS : CHARGE DISTANCE ( 1.5490377 for atom 17 spin 2)
0.9775164
:DIS : CHARGE DISTANCE ( 0.7721099 for atom 9 spin 2)
0.5102531
:DIS : CHARGE DISTANCE ( 1.8905393 for atom 41 spin 1)
0.4666954
:DIS : CHARGE DISTANCE ( 1.5776625 for atom 42 spin 1)
0.6637572
:DIS : CHARGE DISTANCE ( 2.0195898 for atom 43 spin 1)
0.8213168
:DIS : CHARGE DISTANCE ( 0.7677621 for atom 20 spin 2)
0.4495363
:DIS : CHARGE DISTANCE ( 0.4881138 for atom 13 spin 2)
0.4168242
:DIS : CHARGE DISTANCE ( 0.8545671 for atom 16 spin 2)
0.3872714
:DIS : CHARGE DISTANCE ( 1.3539864 for atom 29 spin 2)
0.6886668
:DIS : CHARGE DISTANCE ( 0.8609027 for atom 32 spin 2)
0.4021164
:DIS : CHARGE DISTANCE ( 0.5037703 for atom 29 spin 2)
0.3434423
:DIS : CHARGE DISTANCE ( 0.7104174 for atom 1 spin 2)
0.4033331
:DIS : CHARGE DISTANCE ( 0.9838756 for atom 4 spin 2)
0.4667885
:DIS : CHARGE DISTANCE ( 0.3976552 for atom 10 spin 1)
0.2928320
:DIS : CHARGE DISTANCE ( 0.5656536 for atom 26 spin 2)
0.3185620
:DIS : CHARGE DISTANCE ( 0.3446628 for atom 6 spin 1)
0.2566186
:DIS : CHARGE DISTANCE ( 0.3687178 for atom 10 spin 1)
0.2338569
:DIS : CHARGE DISTANCE ( 0.3492094 for atom 31 spin 2)
0.2138239
:DIS : CHARGE DISTANCE ( 0.3807386 for atom 31 spin 1)
0.2115847
:DIS : CHARGE DISTANCE ( 0.3845818 for atom 20 spin 2)
0.1984471
:DIS : CHARGE DISTANCE ( 0.3249889 for atom 28 spin 1)
0.1543095
:DIS : CHARGE DISTANCE ( 0.3193699 for atom 12 spin 2)
0.1612529
:DIS : CHARGE DISTANCE ( 0.1839284 for atom 12 spin 1)
0.1104113
:DIS : CHARGE DISTANCE ( 0.3071655 for atom 1 spin 1)
0.1457408
:DIS : CHARGE DISTANCE ( 0.2313066 for atom 7 spin 2)
0.1265633
:DIS : CHARGE DISTANCE ( 0.1721972 for atom 7 spin 2)
0.1010465
:DIS : CHARGE DISTANCE ( 0.0771315 for atom 14 spin 2)
0.0379628
:DIS : CHARGE DISTANCE ( 0.0569901 for atom 31 spin 2)
0.0362846
:DIS : CHARGE DISTANCE ( 0.0418584 for atom 44 spin 2)
0.0249004
:DIS : CHARGE DISTANCE ( 0.0596676 for atom 17 spin 2)
0.0338237
:DIS : CHARGE DISTANCE ( 0.0591233 for atom 31 spin 1)
0.0348846
:DIS : CHARGE DISTANCE ( 0.0446715 for atom 11 spin 1)
0.0258908
:DIS : CHARGE DISTANCE ( 0.0711665 for atom 11 spin 2)
0.0367763
:DIS : CHARGE DISTANCE ( 0.0208031 for atom 9 spin 2)
0.0125013
:DIS : CHARGE DISTANCE ( 0.0294924 for atom 26 spin 2)
0.0162527
:DIS : CHARGE DISTANCE ( 0.0086426 for atom 10 spin 2)
0.0063627
:DIS : CHARGE DISTANCE ( 0.0153394 for atom 31 spin 2)
0.0080972
:DIS : CHARGE DISTANCE ( 0.0181351 for atom 11 spin 1)
0.0103686
:DIS : CHARGE DISTANCE ( 0.0101439 for atom 19 spin 2)
0.0060476
:DIS : CHARGE DISTANCE ( 0.0089332 for atom 30 spin 2)
0.0046089
:DIS : CHARGE DISTANCE ( 0.0034440 for atom 2 spin 2)
0.0023169
:DIS : CHARGE DISTANCE ( 0.0079221 for atom 2 spin 1)
0.0035159
:DIS : CHARGE DISTANCE ( 0.0049975 for atom 12 spin 2)
0.0029016
:DIS : CHARGE DISTANCE ( 0.0055807 for atom 30 spin 2)
0.0022530
:DIS : CHARGE DISTANCE ( 0.0038371 for atom 27 spin 1)
0.0018611
:DIS : CHARGE DISTANCE ( 0.0029505 for atom 9 spin 1)
0.0017015
:DIS : CHARGE DISTANCE ( 0.0033453 for atom 9 spin 2)
0.0018549
:DIS : CHARGE DISTANCE ( 0.0028390 for atom 22 spin 2)
0.0017823
:DIS : CHARGE DISTANCE ( 0.0029985 for atom 15 spin 2)
0.0014228
:DIS : CHARGE DISTANCE ( 0.0024534 for atom 15 spin 1)
0.0012881
:DIS : CHARGE DISTANCE ( 0.0014618 for atom 10 spin 2)
0.0007781
:DIS : CHARGE DISTANCE ( 0.0016006 for atom 13 spin 2)
0.0007095
:DIS : CHARGE DISTANCE ( 0.0014732 for atom 29 spin 1)
0.0005037
:DIS : CHARGE DISTANCE ( 0.0010961 for atom 29 spin 2)
0.0004885
:DIS : CHARGE DISTANCE ( 0.0011479 for atom 17 spin 1)
0.0005538
:DIS : CHARGE DISTANCE ( 0.0013381 for atom 17 spin 2)
0.0005943
:DIS : CHARGE DISTANCE ( 0.0012419 for atom 1 spin 1)
0.0005471
:DIS : CHARGE DISTANCE ( 0.0014393 for atom 29 spin 1)
0.0005414
:DIS : CHARGE DISTANCE ( 0.0009715 for atom 25 spin 1)
0.0003977
:DIS : CHARGE DISTANCE ( 0.0005513 for atom 14 spin 1)
0.0003123
:DIS : CHARGE DISTANCE ( 0.0005346 for atom 19 spin 2)
0.0002483
:DIS : CHARGE DISTANCE ( 0.0004862 for atom 25 spin 1)
0.0002410
:DIS : CHARGE DISTANCE ( 0.0003900 for atom 29 spin 2)
0.0002203
:DIS : CHARGE DISTANCE ( 0.0004875 for atom 14 spin 1)
0.0002116
:DIS : CHARGE DISTANCE ( 0.0006014 for atom 14 spin 2)
0.0002478
:DIS : CHARGE DISTANCE ( 0.0003370 for atom 24 spin 2)
0.0001780
:DIS : CHARGE DISTANCE ( 0.0003296 for atom 15 spin 1)
0.0001934
:DIS : CHARGE DISTANCE ( 0.0003705 for atom 15 spin 2)
0.0002212
:DIS : CHARGE DISTANCE ( 0.0001581 for atom 15 spin 1)
0.0000896
:DIS : CHARGE DISTANCE ( 0.0001557 for atom 15 spin 2)
0.0000830
:DIS : CHARGE DISTANCE ( 0.0001729 for atom 21 spin 2)
0.0000793
:DIS : CHARGE DISTANCE ( 0.0001464 for atom 21 spin 1)
0.0000847
:DIS : CHARGE DISTANCE ( 0.0001740 for atom 11 spin 2)
0.0000898
:DIS : CHARGE DISTANCE ( 0.0001994 for atom 26 spin 2)
0.0001041
:DIS : CHARGE DISTANCE ( 0.0001006 for atom 30 spin 1)
0.0000607
:DIS : CHARGE DISTANCE ( 0.0001967 for atom 14 spin 2)
0.0000709
:DIS : CHARGE DISTANCE ( 0.0000968 for atom 31 spin 2)
0.0000502
--------------------------------------------------------------------------
"and there really is a convergence achieved over their magnetic moments
separately."
i have not understood the above line, can you please elaborate this...or
else i need to do any other tests other than you suggested in your earlier
mail...?
"I'd advice you to conduct also a non spin-polarized calculation (nonmagnetic)
and compare the total energies of the two solutions."
Yes sir, i will carry out non-magnetic calculation on this structure and
let you know the details after...
I am very thankful for your support and looking forward to your comments on
this.....
regards,
Ch. Venkatesh,
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