<b>Dear all:<br><br>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:<br>
<br>x lstart<br><br> WARNING: R0 for atom 1 Z= 28.00 too big
<br>Check fccNi.outputst for which atom/states the core-leakage occurs
and rerun lstart with lower core-seperation energy (or increase RMT)<br><br>the case.outputst file:<br></b><br>ARNING: R0 for atom 1 Z= 28.00 too big<br><br><br><br><br><br> Ni RHFS<br>
<br> NUMBER OF ITERATIONS 350<br><br> PRECISON OF ENERGIES 5.00E-07<br><br> WAVEFUNCTION 1.00E-06<br><br> POTENTIAL 1.00E-06<br><br> INTEGRATION WITH 971 POINTS STARTING AT 0.0028/28 AND INCREMENT 0.0129<br>
<br> ORBITAL OCCUPATION TRIAL ENERGIES<br><br> 1S 1.000 -1.9600000E+02 <br> 1S 1.000 -1.9600000E+02 <br> 2S 1.000 -4.9000000E+01 <br>
2S 1.000 -4.9000000E+01 <br> 2P* 1.000 -4.9000000E+01 <br> 2P* 1.000 -4.9000000E+01 <br> 2P 2.000 -4.9000000E+01 <br>
2P 2.000 -4.9000000E+01 <br> 3S 1.000 -2.1777778E+01 <br> 3S 1.000 -2.1777778E+01 <br> 3P* 1.000 -2.1777778E+01 <br>
3P* 1.000 -2.1777778E+01 <br> 3P 2.000 -2.1777778E+01 <br> 3P 2.000 -2.1777778E+01 <br> 3D* 2.000 -2.1777778E+01 N<br>
3D* 2.000 -2.1777778E+01 N<br> 3D 3.000 -2.1777778E+01 N<br> 3D 1.000 -2.1777778E+01 N<br> 4S 1.000 -1.2250000E+01 N<br>
4S 1.000 -1.2250000E+01 N<br><br><br> A RELATIVE ENERGY PRESSION OF 1.00E-08<br> IS USED IN 50 ATTEMPTS<br><br> IEX= 13 ICUT= 1 IPRAT= 0<br><br><br> THE PRATT SCHEME IS USED<br><br>
929 RADIAL MESH POINTS REACH UP TO 15.8653614017763 A.U.<br> <br><br> Ni RHFS<br><br> ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN<br>
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<br> 1S -594.17198 -594.17198<br> 2S -72.87369 -72.87369<br> 2P* -63.79913 -63.79913<br>
2P -62.56598 -62.56598<br> 3S -10.48393 -10.48393<br> 3P* -7.70084 -7.70084<br> 3P -7.53754 -7.53754<br> 3D* -2.93158 -2.93158<br> 3D -2.91100 -2.91100<br>
4S -1.33884 -1.33884<br><br> 2 350<br> 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<br> 1S -596.33039 -596.33025<br>
2S -71.86585 -71.83950<br> 2P* -62.75390 -62.73438<br> 2P -61.50449 -61.48434<br> 3S -9.24646 -9.19511<br> 3P* -6.46931 -6.41885<br> 3P -6.31098 -6.26094<br>
3D* -1.75269 -1.70609<br> 3D -1.73440 -1.68793<br> 4S -0.90482 -0.89608<br><br> 3 350<br> 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<br>
1S -602.31852 -602.31836<br> 2S -71.92742 -71.87998<br> 2P* -62.54023 -62.50508<br> 2P -61.26933 -61.23299<br> 3S -8.42829 -8.30463<br> 3P* -5.60554 -5.48329<br>
3P -5.44331 -5.32156<br> 3D* -0.90376 -0.79147<br> 3D -0.88567 -0.77366<br> 4S -0.46153 -0.43532<br><br> 4 350<br> 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<br>
1S -603.16087 -603.16095<br> 2S -71.87935 -71.81549<br> 2P* -62.60233 -62.55546<br> 2P -61.32144 -61.27293<br> 3S -8.15376 -7.99661<br> 3P* -5.34728 -5.19245<br>
3P -5.18482 -5.03094<br> 3D* -0.66280 -0.52585<br> 3D -0.64533 -0.50894<br> 4S -0.40375 -0.37791<br><br> 5 350<br> 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<br>
1S -603.52234 -603.52242<br> 2S -72.08058 -72.01119<br> 2P* -62.84356 -62.79262<br> 2P -61.55968 -61.50698<br> 3S -8.23213 -8.07228<br> 3P* -5.42653 -5.26901<br>
3P -5.26322 -5.10676<br> 3D* -0.72681 -0.58626<br> 3D -0.70896 -0.56896<br> 4S -0.42135 -0.39479<br><br> 6 350<br> 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<br>
1S -603.45404 -603.45411<br> 2S -72.09544 -72.02203<br> 2P* -62.86008 -62.80613<br> 2P -61.57631 -61.52051<br> 3S -8.22158 -8.05972<br> 3P* -5.41560 -5.25617<br>
3P -5.25265 -5.09436<br> 3D* -0.71839 -0.57644<br> 3D -0.70061 -0.55926<br> 4S -0.42320 -0.39692<br><br> 7 350<br> 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<br>
1S -603.45797 -603.45866<br> 2S -72.13426 -72.05823<br> 2P* -62.91170 -62.85616<br> 2P -61.62736 -61.56991<br> 3S -8.23017 -8.06704<br> 3P* -5.42459 -5.26399<br>
3P -5.26163 -5.10222<br> 3D* -0.72507 -0.58215<br> 3D -0.70726 -0.56495<br> 4S -0.42783 -0.40211<br><br> 8 350<br> 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<br>
1S -603.42660 -603.42687<br> 2S -72.15192 -72.07344<br> 2P* -62.92460 -62.86694<br> 2P -61.64060 -61.58099<br> 3S -8.23181 -8.06780<br> 3P* -5.42516 -5.26372<br>
3P -5.26230 -5.10209<br> 3D* -0.72631 -0.58259<br> 3D -0.70848 -0.56539<br> 4S -0.42755 -0.40170<br><br> 9 350<br> 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<br>
1S -603.42496 -603.42503<br> 2S -72.16277 -72.08211<br> 2P* -62.93518 -62.87582<br> 2P -61.65118 -61.58983<br> 3S -8.23229 -8.06634<br> 3P* -5.42534 -5.26200<br>
3P -5.26251 -5.10048<br> 3D* -0.72655 -0.58123<br> 3D -0.70871 -0.56404<br> 4S -0.42706 -0.40116<br><br> 10 350<br> 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<br>
1S -603.42605 -603.42610<br> 2S -72.16617 -72.08544<br> 2P* -62.93836 -62.87894<br> 2P -61.65438 -61.59296<br> 3S -8.23290 -8.06727<br> 3P* -5.42593 -5.26289<br>
3P -5.26310 -5.10137<br> 3D* -0.72723 -0.58213<br> 3D -0.70939 -0.56494<br> 4S -0.42714 -0.40131<br><br> 11 350<br> 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<br>
1S -603.42521 -603.42526<br> 2S -72.16495 -72.08422<br> 2P* -62.93715 -62.87773<br> 2P -61.65316 -61.59176<br> 3S -8.23241 -8.06672<br> 3P* -5.42546 -5.26237<br>
3P -5.26263 -5.10085<br> 3D* -0.72681 -0.58168<br> 3D -0.70897 -0.56449<br> 4S -0.42702 -0.40119<br><br> 12 350<br> 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<br>
1S -603.42546 -603.42551<br> 2S -72.16509 -72.08435<br> 2P* -62.93728 -62.87786<br> 2P -61.65330 -61.59188<br> 3S -8.23251 -8.06680<br> 3P* -5.42556 -5.26245<br>
3P -5.26274 -5.10093<br> 3D* -0.72690 -0.58175<br> 3D -0.70906 -0.56455<br> 4S -0.42702 -0.40119<br><br> 13 350<br> 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<br>
1S -603.42543 -603.42548<br> 2S -72.16501 -72.08426<br> 2P* -62.93719 -62.87776<br> 2P -61.65321 -61.59178<br> 3S -8.23248 -8.06675<br> 3P* -5.42553 -5.26241<br>
3P -5.26270 -5.10089<br> 3D* -0.72688 -0.58171<br> 3D -0.70904 -0.56452<br> 4S -0.42701 -0.40117<br><br> 14 350<br> 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<br>
1S -603.42546 -603.42551<br> 2S -72.16501 -72.08425<br> 2P* -62.93718 -62.87774<br> 2P -61.65319 -61.59176<br> 3S -8.23248 -8.06674<br> 3P* -5.42554 -5.26240<br>
3P -5.26271 -5.10088<br> 3D* -0.72688 -0.58171<br> 3D -0.70905 -0.56452<br> 4S -0.42700 -0.40117<br><br> 15 350<br> 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<br>
1S -603.42551 -603.42555<br> 2S -72.16497 -72.08421<br> 2P* -62.93714 -62.87769<br> 2P -61.65315 -61.59171<br> 3S -8.23247 -8.06672<br> 3P* -5.42553 -5.26238<br>
3P -5.26270 -5.10085<br> 3D* -0.72687 -0.58169<br> 3D -0.70904 -0.56450<br> 4S -0.42699 -0.40117<br><br> 16 350<br> 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<br>
1S -603.42555 -603.42559<br> 2S -72.16499 -72.08422<br> 2P* -62.93716 -62.87771<br> 2P -61.65317 -61.59174<br> 3S -8.23248 -8.06673<br> 3P* -5.42554 -5.26239<br>
3P -5.26272 -5.10087<br> 3D* -0.72689 -0.58170<br> 3D -0.70905 -0.56451<br> 4S -0.42699 -0.40117<br><br> 17 350<br> 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<br>
1S -603.42553 -603.42558<br> 2S -72.16498 -72.08421<br> 2P* -62.93715 -62.87770<br> 2P -61.65316 -61.59172<br> 3S -8.23248 -8.06672<br> 3P* -5.42554 -5.26238<br>
3P -5.26271 -5.10086<br> 3D* -0.72688 -0.58169<br> 3D -0.70905 -0.56450<br> 4S -0.42699 -0.40117<br><br> 18 350<br> 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<br>
1S -603.42553 -603.42558<br> 2S -72.16498 -72.08422<br> 2P* -62.93715 -62.87770<br> 2P -61.65317 -61.59173<br> 3S -8.23248 -8.06672<br> 3P* -5.42554 -5.26238<br>
3P -5.26271 -5.10086<br> 3D* -0.72688 -0.58170<br> 3D -0.70905 -0.56450<br> 4S -0.42699 -0.40117<br><br> 19 350<br> 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<br>
1S -603.42553 -603.42558<br> 2S -72.16498 -72.08421<br> 2P* -62.93715 -62.87770<br> 2P -61.65317 -61.59173<br> 3S -8.23248 -8.06672<br> 3P* -5.42554 -5.26238<br>
3P -5.26271 -5.10086<br> 3D* -0.72688 -0.58170<br> 3D -0.70905 -0.56450<br> 4S -0.42699 -0.40117<br><br><br> Ni RHFS<br>
<br> FOR SPIN 1 R-MT= 2.35000 R*V= -2.24292 V= -0.95444<br> FOR SPIN 2 R-MT= 2.35000 R*V= -2.20407 V= -0.93790<br> <br> TOTAL CHARGE FOR SPIN 1 : 15.0000000003987 <br> TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 14.2296458100484 <br>
TOTAL CHARGE FOR SPIN 2 : 13.0000000003982 <br> TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 12.2455873226975 <br> TOTAL CHARGE in sigma FOR SPIN 1 : <br>
0.000000000000000E+000<br> TOTAL CHARGE in sigma FOR SPIN 1 INSIDE SPHERE: <br> 0.000000000000000E+000<br> TOTAL CHARGE in sigma FOR SPIN 2 : <br> 0.000000000000000E+000<br> TOTAL CHARGE in sigma FOR SPIN 2 INSIDE SPHERE: <br>
0.000000000000000E+000<br><br> E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state<br> 1S -603.425532 -603.425577 1.00 1.00 1.0000 T<br> 2S -72.164985 -72.084215 1.00 1.00 1.0000 T<br>
2P* -62.937151 -62.877703 1.00 1.00 1.0000 T<br> 2P -61.653166 -61.591727 2.00 2.00 1.0000 T<br> 3S -8.232479 -8.066723 1.00 1.00 0.9998 T<br> 3P* -5.425538 -5.262382 1.00 1.00 0.9993 F<br>
3P -5.262711 -5.100862 2.00 2.00 0.9992 F<br> 3D* -0.726884 -0.581696 2.00 2.00 0.9622 F<br> 3D -0.709049 -0.564504 3.00 1.00 0.9631 F<br> 4S -0.426995 -0.401169 1.00 1.00 0.3896 F<br>
<br> TOTAL CORE-CHARGE: 12.000000<br> TOTAL CORE-CHARGE INSIDE SPHERE: 11.999678<br> TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000322<br><br> TOTAL ENERGY (RYD): -3041.244322<br> SUM OF EI:-1.7772562E+03 NUC:-7.3068863E+03 COUL:-4.7032510E+03<br>
V-XC SPIN 1:-8.5673094E+01 E-XC SPIN 1:-6.5960032E+01<br> V-XC SPIN 2:-7.8798636E+01 E-XC SPIN 2:-6.0682197E+01<br><br> Ni RHFS<br><br><br> ORTHOGONALITY INTEGRALS<br>
<br> 2S 1S 0.0000000<br> 2S 1S 0.0000000<br> 3S 1S 0.0000000<br> 3S 2S 0.0000000<br>
3S 1S 0.0000000<br> 3S 2S 0.0000000<br> 3P* 2P* 0.0000000<br> 3P* 2P* 0.0000000<br>
3P 2P 0.0000000<br> 3P 2P 0.0000000<br> 4S 1S 0.0000000<br> 4S 2S 0.0000000<br>
4S 3S 0.0000000<br> 4S 1S 0.0000000<br> 4S 2S 0.0000000<br> 4S 3S 0.0000000<br>
<br><br><b>What is the problem? Thanks!</b><br>