[Wien] Error while doing AFM calculation

[Laurence Marks]

You probably have a problem with the linearization energies, which may be
due to an earlier problem in lapw0 or with the Yb atom. You should look at
the error files (cat *.error), the daytime (cat *day*) and also the log
output if it was run as a job. Sometimes just running the steps
individually works, e.g.
x lapw0
x lapw1 -up

Note: add -p after these if appropriate.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Tue, May 18, 2021, 04:13 <413119008 at nitt.edu> wrote:

> 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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
>
> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!BP8wwFCdQ3x5p_yvvrEnjPYs4zReyt-otD__-wkWoOn2R7vS3dtbD-AXvswX_snrqN4JtA$
> SEARCH the MAILING-LIST at:
> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BP8wwFCdQ3x5p_yvvrEnjPYs4zReyt-otD__-wkWoOn2R7vS3dtbD-AXvswX_snzJGDsUQ$
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20210518/c03a6347/attachment.htm>