[Wien] Non-self consistent energy (not just W2k)

[Fecher, Gerhard]

>From KKR
Tungsten bcc  fully relativistic (4-component)

# SCF ITER    RMSAVV    RMSAVB    EFERMI    SHFTEF  TOTDOSEF MUESPN   MUEORB           ETOT     Lloyd scaling
    1    1    0.3290    0.0000   0.91463   0.00044   5.263  -0.0000  -0.0000     -32332.57744160  1.00186830
    2    2    0.2277    0.0000   0.89624  -0.01257  10.238  -0.0000  -0.0000     -32332.58066603  1.00184193
    3    3   -1.4650    0.0000   0.84375  -0.06024   7.879   0.0000   0.0000     -32332.59652222  1.00154821   ==> lowest -32332.59652222 Ry
    4    4   -1.3994    0.0000   0.83915  -0.00641   6.602  -0.0000  -0.0000     -32332.58210551  1.00108262
    5    5   -1.5575    0.0000   0.84097   0.00092   6.980  -0.0000   0.0000     -32332.58156378  1.00077629
    6    6   -2.0369    0.0000   0.84301   0.00135   6.559  -0.0000   0.0000     -32332.58128469  1.00051415
    7    7   -2.4178    0.0000   0.84430   0.00117   6.624  -0.0000   0.0000     -32332.58119011  1.00042773
    8    8   -2.5863    0.0000   0.84425  -0.00006   8.355   0.0000  -0.0000     -32332.58118781  1.00042373
    9    9   -2.9084    0.0000   0.84422  -0.00003   8.321   0.0000   0.0000     -32332.58117701  1.00042015
   10   10   -3.2584    0.0000   0.83416  -0.00009   8.377  -0.0000   0.0000     -32332.58117128  1.00041690
   11   11   -2.9495    0.0000   0.84441   0.01439   4.903   0.0000   0.0000     -32332.58110291  1.00025526
   12   12   -3.7936    0.0000   0.84406  -0.00025   8.675   0.0000   0.0000     -32332.58096624  1.00028244
   13   13   -3.8809    0.0000   0.84414   0.00015   8.183  -0.0000  -0.0000     -32332.58099854  1.00030585
   14   14   -4.0689    0.0000   0.84412   0.00004   8.301   0.0000   0.0000     -32332.58102915  1.00032513
   15   15   -4.0303    0.0000   0.84411   0.00003   8.288  -0.0000   0.0000     -32332.58105263  1.00034043
   16   16   -4.0279    0.0000   0.84411   0.00004   8.276  -0.0000   0.0000     -32332.58107132  1.00035262
   17   17   -4.1254    0.0000   0.84412   0.00003   8.271  -0.0000   0.0000     -32332.58108629  1.00036238
   18   18   -4.2175    0.0000   0.84412   0.00002   8.276   0.0000  -0.0000     -32332.58109831  1.00037021
   19   19   -4.1873    0.0000   0.84411   0.00001   8.283  -0.0000   0.0000     -32332.58110795  1.00037647
   20   20   -4.1873    0.0000   0.84411   0.00001   8.277   0.0000  -0.0000     -32332.58111559  1.00038145
   21   21   -4.2627    0.0000   0.84411   0.00001   8.275   0.0000  -0.0000     -32332.58112174  1.00038543
   22   22   -4.6853    0.0000   0.84411   0.00001   8.274  -0.0000  -0.0000     -32332.58112684  1.00038861
   23   23   -5.4105    0.0000   0.84412   0.00001   8.274  -0.0000  -0.0000     -32332.58113085  1.00039117  ==> converged 10^-5  -32332.58113085 Ry


Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz
________________________________________