[Wien] supercell calculation not converging
saurabh samant
saurabhsamant9 at gmail.com
Fri Mar 6 10:45:42 CET 2015
Dear Lyudmila and WIEN2k users,
I have checked again upto 64 iterations. I am also sending the
following as asked by you:
[saurabh at saurabh FeU]$ grep :ENE *scf
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159089.39217626
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159086.09610878
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159085.32936007
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.21468382
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.48594698
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.87845963
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159089.01676980
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159091.70706329
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.62386635
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159090.02281261
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.32506291
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159091.76083777
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.93957126
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.38357283
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159091.15093521
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.93271198
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.17281432
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.19637849
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.49787852
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.68133554
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.15574792
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.20508811
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.31031518
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.21978232
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.38466238
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.29712324
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33311794
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.29393245
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.35667366
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.30180829
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.26393691
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.30822985
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.87669413
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.31124152
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.34341363
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.89826789
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.29702820
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.88481686
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.71943133
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.31318555
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.31177923
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.73110585
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.31221926
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.31977537
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.32276539
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33717281
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.34003892
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.35024630
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33780843
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.34748748
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.34434571
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.34328455
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.92136281
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.92127435
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.34231076
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.92218172
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.75525562
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33716727
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33677992
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33732900
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33833102
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.91944540
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33649710
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.75449134
[saurabh at saurabh FeU]$ grep :DIS *scf
:DIS : CHARGE DISTANCE ( 1.3414096 for atom 2 spin 2) 2.5776712
:DIS : CHARGE DISTANCE ( 1.2215741 for atom 2 spin 2) 1.7740714
:DIS : CHARGE DISTANCE ( 0.8319822 for atom 1 spin 2) 1.6414840
:DIS : CHARGE DISTANCE ( 1.7356160 for atom 5 spin 2) 1.7393034
:DIS : CHARGE DISTANCE ( 1.6453278 for atom 4 spin 2) 1.5403896
:DIS : CHARGE DISTANCE ( 2.1658827 for atom 3 spin 2) 1.6180771
:DIS : CHARGE DISTANCE ( 1.4972598 for atom 1 spin 2) 1.2023827
:DIS : CHARGE DISTANCE ( 3.9107567 for atom 1 spin 1) 1.3653936
:DIS : CHARGE DISTANCE ( 2.0693849 for atom 1 spin 2) 0.7523788
:DIS : CHARGE DISTANCE ( 3.1500201 for atom 2 spin 2) 0.9551562
:DIS : CHARGE DISTANCE ( 1.3699557 for atom 2 spin 2) 0.6152382
:DIS : CHARGE DISTANCE ( 3.0861797 for atom 1 spin 2) 1.3070543
:DIS : CHARGE DISTANCE ( 1.4546691 for atom 1 spin 2) 0.6921108
:DIS : CHARGE DISTANCE ( 2.1968167 for atom 1 spin 2) 0.7836029
:DIS : CHARGE DISTANCE ( 2.7715377 for atom 3 spin 2) 1.1129721
:DIS : CHARGE DISTANCE ( 1.5739055 for atom 1 spin 2) 0.6255912
:DIS : CHARGE DISTANCE ( 1.1139758 for atom 2 spin 2) 0.5553797
:DIS : CHARGE DISTANCE ( 1.3013216 for atom 1 spin 2) 0.3907063
:DIS : CHARGE DISTANCE ( 1.5196196 for atom 1 spin 2) 0.5321850
:DIS : CHARGE DISTANCE ( 1.5139959 for atom 1 spin 2) 0.4580162
:DIS : CHARGE DISTANCE ( 1.3839741 for atom 1 spin 2) 0.3048284
:DIS : CHARGE DISTANCE ( 1.3558955 for atom 1 spin 2) 0.3333227
:DIS : CHARGE DISTANCE ( 1.3218664 for atom 1 spin 2) 0.3636732
:DIS : CHARGE DISTANCE ( 1.1717600 for atom 1 spin 2) 0.2324876
:DIS : CHARGE DISTANCE ( 0.9498828 for atom 4 spin 2) 0.3634782
:DIS : CHARGE DISTANCE ( 0.9373899 for atom 1 spin 2) 0.2553171
:DIS : CHARGE DISTANCE ( 1.0501796 for atom 5 spin 1) 0.2647535
:DIS : CHARGE DISTANCE ( 0.6055926 for atom 5 spin 1) 0.2080938
:DIS : CHARGE DISTANCE ( 1.6903813 for atom 1 spin 2) 0.2354046
:DIS : CHARGE DISTANCE ( 0.8468032 for atom 1 spin 2) 0.2116433
:DIS : CHARGE DISTANCE ( 0.5144330 for atom 2 spin 2) 0.1078048
:DIS : CHARGE DISTANCE ( 0.7603326 for atom 2 spin 2) 0.1519004
:DIS : CHARGE DISTANCE ( 0.8541903 for atom 5 spin 1) 0.1369475
:DIS : CHARGE DISTANCE ( 0.8351848 for atom 5 spin 1) 0.1247073
:DIS : CHARGE DISTANCE ( 0.6994333 for atom 1 spin 2) 0.1865763
:DIS : CHARGE DISTANCE ( 0.7194621 for atom 1 spin 2) 0.1532820
:DIS : CHARGE DISTANCE ( 0.4482161 for atom 1 spin 2) 0.0705879
:DIS : CHARGE DISTANCE ( 0.4945425 for atom 2 spin 2) 0.1019507
:DIS : CHARGE DISTANCE ( 0.4988562 for atom 5 spin 1) 0.0758480
:DIS : CHARGE DISTANCE ( 0.4432177 for atom 5 spin 1) 0.1106962
:DIS : CHARGE DISTANCE ( 0.5462279 for atom 1 spin 2) 0.1024210
:DIS : CHARGE DISTANCE ( 0.4038258 for atom 2 spin 2) 0.0868096
:DIS : CHARGE DISTANCE ( 0.3554310 for atom 2 spin 2) 0.0768087
:DIS : CHARGE DISTANCE ( 0.3553823 for atom 1 spin 2) 0.0880613
:DIS : CHARGE DISTANCE ( 0.3250478 for atom 2 spin 2) 0.0521360
:DIS : CHARGE DISTANCE ( 0.6486072 for atom 1 spin 2) 0.1051701
:DIS : CHARGE DISTANCE ( 0.6963550 for atom 1 spin 2) 0.0985459
:DIS : CHARGE DISTANCE ( 0.6251111 for atom 1 spin 2) 0.1357778
:DIS : CHARGE DISTANCE ( 0.4124010 for atom 1 spin 2) 0.0789548
:DIS : CHARGE DISTANCE ( 0.3634516 for atom 4 spin 2) 0.1113569
:DIS : CHARGE DISTANCE ( 0.3734161 for atom 4 spin 2) 0.1021715
:DIS : CHARGE DISTANCE ( 0.4302611 for atom 1 spin 2) 0.0909514
:DIS : CHARGE DISTANCE ( 0.2490504 for atom 1 spin 2) 0.0453685
:DIS : CHARGE DISTANCE ( 0.2292764 for atom 1 spin 2) 0.0462763
:DIS : CHARGE DISTANCE ( 0.4592598 for atom 1 spin 2) 0.0855896
:DIS : CHARGE DISTANCE ( 0.3099355 for atom 2 spin 2) 0.0527372
:DIS : CHARGE DISTANCE ( 0.3366432 for atom 1 spin 2) 0.0691011
:DIS : CHARGE DISTANCE ( 0.2549899 for atom 2 spin 2) 0.0317993
:DIS : CHARGE DISTANCE ( 0.1212700 for atom 1 spin 2) 0.0274484
:DIS : CHARGE DISTANCE ( 0.2982486 for atom 2 spin 2) 0.0343413
:DIS : CHARGE DISTANCE ( 0.3427147 for atom 2 spin 2) 0.0821098
:DIS : CHARGE DISTANCE ( 0.1112269 for atom 3 spin 2) 0.0275169
:DIS : CHARGE DISTANCE ( 0.0670854 for atom 2 spin 2) 0.0235317
:DIS : CHARGE DISTANCE ( 0.3356179 for atom 1 spin 2) 0.0444415
[saurabh at saurabh FeU]$ grep :MMI001 *scf
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.70383
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.71861
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.83713
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.81922
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.82596
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.78941
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.65164
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.51790
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.25652
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.16053
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.29878
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.11552
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.22798
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.09840
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.06399
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.14794
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.14131
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.22672
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.20855
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24260
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.33290
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.43952
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.50350
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.79117
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.83088
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.12385
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.12159
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.23613
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.14764
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.18907
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.29881
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.26396
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.35928
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.35253
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.35457
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.29214
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.36683
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.33024
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.30716
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.32775
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.28464
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.28211
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.24447
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.21850
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.13605
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.12185
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.16243
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.17961
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.22667
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.20625
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.20210
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.21474
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.21710
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.21261
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.23052
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.23873
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.24424
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.24166
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.23252
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.21902
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.21587
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.20861
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.20448
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.21017
[saurabh at saurabh FeU]$ grep :MMI005 *scf
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.31753
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.32624
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.38126
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.35870
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.40217
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.50509
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.69224
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.66826
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.63932
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.47899
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.46617
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.29874
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.24117
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.98595
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.99055
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.94526
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.83472
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.82154
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.72243
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.65964
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.61545
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.52957
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.56361
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.44370
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.54067
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.57362
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.59970
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.71014
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.71689
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.84138
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.89552
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.01498
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.18413
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.29162
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.47612
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.51726
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.82736
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.73463
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.93409
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.11749
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.06808
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.05524
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.40371
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.55958
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.61929
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.62949
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.91424
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.81999
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.83727
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.88103
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.91823
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.95499
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.95095
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.95097
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.96770
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.97922
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.96447
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.95954
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.96862
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.95385
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.95381
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.96169
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.95827
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 2.95478
[saurabh at saurabh FeU]$
With regards,
Saurabh Samant
On Tue, Mar 3, 2015 at 4:31 PM, Lyudmila Dobysheva <lyuka17 at mail.ru> wrote:
> On 03.03.2015 10:56, Lyudmila Dobysheva wrote:
>
> I meant:
>>
>> grep :DIS *scf
>> grep :ENE *scf
>> grep :MMI001 *scf
>> grep :MMI005 *scf
>
>
> Best wishes
> Lyudmila Dobysheva
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