[Wien] Error while doing AFM calculation

413119008 at nitt.edu 413119008 at nitt.edu
Tue May 18 11:12:29 CEST 2021


sir ,

            when i run AFM calculation in WIEN2k_19.2 using my system  
i get an incomplete file for file.output1up and also this results an  
error in scf calculation.Below is the incomplete file and i request  
can any body help m to understand why its happening.





  max number of local orbitals/atom           3
NaYbO2
0         R      TYPE LATTICE ASSUMED
           RELA-CALCULATION

           R-MT TIMES K-MAX IS 7.00
           MAX L IS 10     MAX L IN NONSPHERICAL MATRIXELEMENTS:  4
  NUMBER OF ATOMS IS    4
    0.09098  -0.15757   0.03231
    0.09098   0.15757   0.03231
   -0.18195   0.00000   0.03231
    1.83200   1.83200  -3.66401
   -3.17313   3.17313   0.00000
   10.31811  10.31811  10.31811

    NOT EQUIV ATOM    1   Na
:E0_0001: E( 0)=    0.3000
              APW+lo
:E0_0001: E( 0)=   -2.9283   E(BOTTOM)=   -3.970   E(TOP)=   -1.887  1  
  2   204
              LOCAL ORBITAL
:E1_0001: E( 1)=    0.7000
              APW+lo
:E1_0001: E( 1)=   -0.8243   E(BOTTOM)=   -1.876   E(TOP)=    0.228  0  
  1   203
              LOCAL ORBITAL

           POTENTIAL PARAMETERS
            L     U(R)          U'(R)         DU/DE        DU'/DE      NORM-U'
            0  0.727587E+00  0.163321E+01  0.241180E+00 -0.140229E+00   
0.465645E-01      2 2 2
            1 -0.195594E+00 -0.132940E+01 -0.406259E+00 -0.225236E+00   
0.845291E-01      1 1 1
            2  0.139158E+01  0.129912E+01 -0.687990E-01 -0.420622E+00   
0.146369E-02      0 0 0
            3  0.168298E+01  0.305164E+01 -0.417722E-01 -0.370415E+00   
0.419369E-03      0 0 0
            4  0.190104E+01  0.493043E+01 -0.301137E-01 -0.338958E+00   
0.182746E-03      0 0 0
            5  0.208783E+01  0.697708E+01 -0.233238E-01 -0.315445E+00   
0.951834E-04      0 0 0
            6  0.225553E+01  0.919136E+01 -0.188467E-01 -0.296626E+00   
0.551203E-04      0 0 0
            7  0.240967E+01  0.115664E+02 -0.156764E-01 -0.280990E+00   
0.343317E-04      0 0 0
            8  0.255341E+01  0.140943E+02 -0.133218E-01 -0.267673E+00   
0.225735E-04      0 0 0
            9  0.268876E+01  0.167675E+02 -0.115108E-01 -0.256126E+00   
0.154835E-04      0 0 0
           10  0.281712E+01  0.195794E+02 -0.100799E-01 -0.245975E+00   
0.109894E-04      0 0 0

           LOCAL ORBITAL POTENTIAL PARAMETERS
            L     U(R)          U'(R)     NORM U1U2        NORM UE1U2
            0 -0.389227E+00  0.700458E+00  0.715375E+00 -0.150170E+00   
     0 1 0
     2    2       1.000000      -2.928306      -2.928306
            1  0.422313E+00 -0.662214E+00  0.913870E+00 -0.117936E+00   
     0 0 0
     2    2       1.000000      -0.824273      -0.824273
LO COEFFICIENT: l,A,B,C   0          0.83807    -2.52826     0.00000
LO COEFFICIENT: l,A,B,C   0          0.37349     0.00000     0.69816
LO COEFFICIENT: l,A,B,C   1          0.99034    -0.47680     0.00000
LO COEFFICIENT: l,A,B,C   1          0.69656     0.00000     0.32261
          207  POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H
     NUMBER OF RADIAL INTEGRALS FOR ATOM           1  =           40

    NOT EQUIV ATOM    2   Yb1
:E0_0002: E( 0)=    0.3000
              APW+lo


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