[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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