[Wien] Error while doing AFM calculation

[Peter Blaha]

Nobody can help you with only this information. There must be other 
error messages, ...

Describe in detail how you run the calculations, WIEN2k-version, ...


Am 18.05.2021 um 11:12 schrieb 413119008 at nitt.edu:
> 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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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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