[Wien] About the warning: R0 for atom 1 Z= 28.00 too big
bruce.tian
brucetian8080 at gmail.com
Fri Mar 18 08:26:30 CET 2011
*Dear all:
I am using wien2k_10.1 for calculation. Just as some people have mentioned
before I also met the problem of R0 too big on Ni. If I use the Ni files in
example it works quite well. But when I use a new file problem comes even I
use the same parameters as those example. It seems updates bring some
problems. The details like following:
x lstart
WARNING: R0 for atom 1 Z= 28.00 too big
Check fccNi.outputst for which atom/states the core-leakage occurs and rerun
lstart with lower core-seperation energy (or increase RMT)
the case.outputst file:
*
ARNING: R0 for atom 1 Z= 28.00 too big
Ni RHFS
NUMBER OF ITERATIONS 350
PRECISON OF ENERGIES 5.00E-07
WAVEFUNCTION 1.00E-06
POTENTIAL 1.00E-06
INTEGRATION WITH 971 POINTS STARTING AT 0.0028/28 AND INCREMENT 0.0129
ORBITAL OCCUPATION TRIAL ENERGIES
1S 1.000 -1.9600000E+02
1S 1.000 -1.9600000E+02
2S 1.000 -4.9000000E+01
2S 1.000 -4.9000000E+01
2P* 1.000 -4.9000000E+01
2P* 1.000 -4.9000000E+01
2P 2.000 -4.9000000E+01
2P 2.000 -4.9000000E+01
3S 1.000 -2.1777778E+01
3S 1.000 -2.1777778E+01
3P* 1.000 -2.1777778E+01
3P* 1.000 -2.1777778E+01
3P 2.000 -2.1777778E+01
3P 2.000 -2.1777778E+01
3D* 2.000 -2.1777778E+01 N
3D* 2.000 -2.1777778E+01 N
3D 3.000 -2.1777778E+01 N
3D 1.000 -2.1777778E+01 N
4S 1.000 -1.2250000E+01 N
4S 1.000 -1.2250000E+01 N
A RELATIVE ENERGY PRESSION OF 1.00E-08
IS USED IN 50 ATTEMPTS
IEX= 13 ICUT= 1 IPRAT= 0
THE PRATT SCHEME IS USED
929 RADIAL MESH POINTS REACH UP TO 15.8653614017763 A.U.
Ni RHFS
ITER DVMAX R VN-1 VN
DEMAX DPMAX PN-1 PN
1 1.40E+00 1.911635E+00 -1.264094E+00 -5.274265E-01 9.45E-01
-1.00E+00 0.000000E+00 1.000158E+00
1S -594.17198 -594.17198
2S -72.87369 -72.87369
2P* -63.79913 -63.79913
2P -62.56598 -62.56598
3S -10.48393 -10.48393
3P* -7.70084 -7.70084
3P -7.53754 -7.53754
3D* -2.93158 -2.93158
3D -2.91100 -2.91100
4S -1.33884 -1.33884
2 350
2 7.64E-01 2.147041E+00 -8.294669E-01 -4.701934E-01
4.20E-01 1.01E-01 6.402379E-01 5.390421E-01
1S -596.33039 -596.33025
2S -71.86585 -71.83950
2P* -62.75390 -62.73438
2P -61.50449 -61.48434
3S -9.24646 -9.19511
3P* -6.46931 -6.41885
3P -6.31098 -6.26094
3D* -1.75269 -1.70609
3D -1.73440 -1.68793
4S -0.90482 -0.89608
3 350
3 8.66E-02 1.495995E+00 -1.321376E+00 -1.216119E+00
5.42E-01 1.10E-01 6.380253E-01 5.284072E-01
1S -602.31852 -602.31836
2S -71.92742 -71.87998
2P* -62.54023 -62.50508
2P -61.26933 -61.23299
3S -8.42829 -8.30463
3P* -5.60554 -5.48329
3P -5.44331 -5.32156
3D* -0.90376 -0.79147
3D -0.88567 -0.77366
4S -0.46153 -0.43532
4 350
4 4.50E-02 1.987086E+00 -6.458781E-01 -6.763284E-01 3.42E-01
-3.39E-02 1.889164E-01 2.227910E-01
1S -603.16087 -603.16095
2S -71.87935 -71.81549
2P* -62.60233 -62.55546
2P -61.32144 -61.27293
3S -8.15376 -7.99661
3P* -5.34728 -5.19245
3P -5.18482 -5.03094
3D* -0.66280 -0.52585
3D -0.64533 -0.50894
4S -0.40375 -0.37791
5 350
5 9.21E-03 2.039035E+00 -6.221148E-01 -6.278992E-01 1.18E-01
-8.65E-03 5.050902E-01 5.137380E-01
1S -603.52234 -603.52242
2S -72.08058 -72.01119
2P* -62.84356 -62.79262
2P -61.55968 -61.50698
3S -8.23213 -8.07228
3P* -5.42653 -5.26901
3P -5.26322 -5.10676
3D* -0.72681 -0.58626
3D -0.70896 -0.56896
4S -0.42135 -0.39479
6 350
6 8.81E-03 1.987086E+00 -6.595741E-01 -6.654364E-01
1.71E-02 3.17E-03 9.338009E-01 9.306263E-01
1S -603.45404 -603.45411
2S -72.09544 -72.02203
2P* -62.86008 -62.80613
2P -61.57631 -61.52051
3S -8.22158 -8.05972
3P* -5.41560 -5.25617
3P -5.25265 -5.09436
3D* -0.71839 -0.57644
3D -0.70061 -0.55926
4S -0.42320 -0.39692
7 350
7 3.45E-03 1.862932E+00 -7.622088E-01 -7.648456E-01
1.31E-02 2.24E-03 2.150138E-01 2.127751E-01
1S -603.45797 -603.45866
2S -72.13426 -72.05823
2P* -62.91170 -62.85616
2P -61.62736 -61.56991
3S -8.23017 -8.06704
3P* -5.42459 -5.26399
3P -5.26163 -5.10222
3D* -0.72507 -0.58215
3D -0.70726 -0.56495
4S -0.42783 -0.40211
8 350
8 1.68E-03 2.605549E+00 -3.851156E-01 -3.844687E-01 1.73E-03
-5.45E-04 5.274954E-01 5.280400E-01
1S -603.42660 -603.42687
2S -72.15192 -72.07344
2P* -62.92460 -62.86694
2P -61.64060 -61.58099
3S -8.23181 -8.06780
3P* -5.42516 -5.26372
3P -5.26230 -5.10209
3D* -0.72631 -0.58259
3D -0.70848 -0.56539
4S -0.42755 -0.40170
9 350
9 3.93E-04 1.815471E+00 -8.098984E-01 -8.102166E-01
2.39E-03 4.90E-04 9.159384E-01 9.154482E-01
1S -603.42496 -603.42503
2S -72.16277 -72.08211
2P* -62.93518 -62.87582
2P -61.65118 -61.58983
3S -8.23229 -8.06634
3P* -5.42534 -5.26200
3P -5.26251 -5.10048
3D* -0.72655 -0.58123
3D -0.70871 -0.56404
4S -0.42706 -0.40116
10 350
10 2.87E-04 2.572145E+00 -3.906376E-01 -3.905256E-01 1.59E-03
-1.73E-04 4.888561E-01 4.890286E-01
1S -603.42605 -603.42610
2S -72.16617 -72.08544
2P* -62.93836 -62.87894
2P -61.65438 -61.59296
3S -8.23290 -8.06727
3P* -5.42593 -5.26289
3P -5.26310 -5.10137
3D* -0.72723 -0.58213
3D -0.70939 -0.56494
4S -0.42714 -0.40131
11 350
11 8.41E-05 1.042366E+00 -3.070250E+00 -3.070509E+00
8.02E-04 6.77E-05 5.075976E-01 5.075300E-01
1S -603.42521 -603.42526
2S -72.16495 -72.08422
2P* -62.93715 -62.87773
2P -61.65316 -61.59176
3S -8.23241 -8.06672
3P* -5.42546 -5.26237
3P -5.26263 -5.10085
3D* -0.72681 -0.58168
3D -0.70897 -0.56449
4S -0.42702 -0.40119
12 350
12 4.93E-05 2.539168E+00 -4.009455E-01 -4.009258E-01 1.27E-04
-1.90E-05 9.050317E-01 9.050507E-01
1S -603.42546 -603.42551
2S -72.16509 -72.08435
2P* -62.93728 -62.87786
2P -61.65330 -61.59188
3S -8.23251 -8.06680
3P* -5.42556 -5.26245
3P -5.26274 -5.10093
3D* -0.72690 -0.58175
3D -0.70906 -0.56455
4S -0.42702 -0.40119
13 350
13 2.19E-05 1.042366E+00 -3.070388E+00 -3.070455E+00
6.40E-05 7.03E-06 5.372439E-01 5.372369E-01
1S -603.42543 -603.42548
2S -72.16501 -72.08426
2P* -62.93719 -62.87776
2P -61.65321 -61.59178
3S -8.23248 -8.06675
3P* -5.42553 -5.26241
3P -5.26270 -5.10089
3D* -0.72688 -0.58171
3D -0.70904 -0.56452
4S -0.42701 -0.40117
14 350
14 9.20E-06 2.147041E+00 -5.780265E-01 -5.780211E-01
1.69E-05 3.38E-06 5.768198E-01 5.768165E-01
1S -603.42546 -603.42551
2S -72.16501 -72.08425
2P* -62.93718 -62.87774
2P -61.65319 -61.59176
3S -8.23248 -8.06674
3P* -5.42554 -5.26240
3P -5.26271 -5.10088
3D* -0.72688 -0.58171
3D -0.70905 -0.56452
4S -0.42700 -0.40117
15 350
15 6.00E-06 1.815471E+00 -8.101114E-01 -8.101163E-01
3.07E-05 4.10E-06 5.457815E-01 5.457774E-01
1S -603.42551 -603.42555
2S -72.16497 -72.08421
2P* -62.93714 -62.87769
2P -61.65315 -61.59171
3S -8.23247 -8.06672
3P* -5.42553 -5.26238
3P -5.26270 -5.10085
3D* -0.72687 -0.58169
3D -0.70904 -0.56450
4S -0.42699 -0.40117
16 350
16 2.51E-06 9.401315E-01 -3.945058E+00 -3.945048E+00 1.99E-05
-2.02E-06 9.050539E-01 9.050559E-01
1S -603.42555 -603.42559
2S -72.16499 -72.08422
2P* -62.93716 -62.87771
2P -61.65317 -61.59174
3S -8.23248 -8.06673
3P* -5.42554 -5.26239
3P -5.26272 -5.10087
3D* -0.72689 -0.58170
3D -0.70905 -0.56451
4S -0.42699 -0.40117
17 350
17 2.33E-06 1.815471E+00 -8.101134E-01 -8.101152E-01
9.87E-06 1.26E-06 9.102641E-01 9.102628E-01
1S -603.42553 -603.42558
2S -72.16498 -72.08421
2P* -62.93715 -62.87770
2P -61.65316 -61.59172
3S -8.23248 -8.06672
3P* -5.42554 -5.26238
3P -5.26271 -5.10086
3D* -0.72688 -0.58169
3D -0.70905 -0.56450
4S -0.42699 -0.40117
18 350
18 8.70E-07 1.815471E+00 -8.101141E-01 -8.101148E-01 4.02E-06
-3.35E-07 5.164014E-01 5.164017E-01
1S -603.42553 -603.42558
2S -72.16498 -72.08422
2P* -62.93715 -62.87770
2P -61.65317 -61.59173
3S -8.23248 -8.06672
3P* -5.42554 -5.26238
3P -5.26271 -5.10086
3D* -0.72688 -0.58170
3D -0.70905 -0.56450
4S -0.42699 -0.40117
19 350
19 5.13E-07 1.815471E+00 -8.101144E-01 -8.101148E-01
4.06E-07 1.32E-07 8.932621E-01 8.932620E-01
1S -603.42553 -603.42558
2S -72.16498 -72.08421
2P* -62.93715 -62.87770
2P -61.65317 -61.59173
3S -8.23248 -8.06672
3P* -5.42554 -5.26238
3P -5.26271 -5.10086
3D* -0.72688 -0.58170
3D -0.70905 -0.56450
4S -0.42699 -0.40117
Ni RHFS
FOR SPIN 1 R-MT= 2.35000 R*V= -2.24292 V= -0.95444
FOR SPIN 2 R-MT= 2.35000 R*V= -2.20407 V= -0.93790
TOTAL CHARGE FOR SPIN 1 : 15.0000000003987
TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 14.2296458100484
TOTAL CHARGE FOR SPIN 2 : 13.0000000003982
TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 12.2455873226975
TOTAL CHARGE in sigma FOR SPIN 1 :
0.000000000000000E+000
TOTAL CHARGE in sigma FOR SPIN 1 INSIDE SPHERE:
0.000000000000000E+000
TOTAL CHARGE in sigma FOR SPIN 2 :
0.000000000000000E+000
TOTAL CHARGE in sigma FOR SPIN 2 INSIDE SPHERE:
0.000000000000000E+000
E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state
1S -603.425532 -603.425577 1.00 1.00 1.0000 T
2S -72.164985 -72.084215 1.00 1.00 1.0000 T
2P* -62.937151 -62.877703 1.00 1.00 1.0000 T
2P -61.653166 -61.591727 2.00 2.00 1.0000 T
3S -8.232479 -8.066723 1.00 1.00 0.9998 T
3P* -5.425538 -5.262382 1.00 1.00 0.9993 F
3P -5.262711 -5.100862 2.00 2.00 0.9992 F
3D* -0.726884 -0.581696 2.00 2.00 0.9622 F
3D -0.709049 -0.564504 3.00 1.00 0.9631 F
4S -0.426995 -0.401169 1.00 1.00 0.3896 F
TOTAL CORE-CHARGE: 12.000000
TOTAL CORE-CHARGE INSIDE SPHERE: 11.999678
TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000322
TOTAL ENERGY (RYD): -3041.244322
SUM OF EI:-1.7772562E+03 NUC:-7.3068863E+03 COUL:-4.7032510E+03
V-XC SPIN 1:-8.5673094E+01 E-XC SPIN 1:-6.5960032E+01
V-XC SPIN 2:-7.8798636E+01 E-XC SPIN 2:-6.0682197E+01
Ni RHFS
ORTHOGONALITY INTEGRALS
2S 1S 0.0000000
2S 1S 0.0000000
3S 1S 0.0000000
3S 2S 0.0000000
3S 1S 0.0000000
3S 2S 0.0000000
3P* 2P* 0.0000000
3P* 2P* 0.0000000
3P 2P 0.0000000
3P 2P 0.0000000
4S 1S 0.0000000
4S 2S 0.0000000
4S 3S 0.0000000
4S 1S 0.0000000
4S 2S 0.0000000
4S 3S 0.0000000
*What is the problem? Thanks!*
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