[Wien] Error while doing AFM calculation

Tue May 18 14:19:24 CEST 2021

Search the mailing list archive [1] for the SELECT error with E-top of -200 as maybe one of the past posts such as [2] can help with resolving that.

In your email below, I can see you are using a R lattice but I'm not seeing the case.struct file there that you would need for confirming if the lattice parameters and atomic positions settings are in the correct setting.  A common issue is that users erroneously put the lattice parameters and atomic positions for a R spacegroup lattice both in the hexagonal setting into StructGen.  However, at [3], you can see that the lattice parameters in StrucGen need to be in the hexagonal setting while the atomic positions need to be in the rhombohedral setting.

<https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14492.html>
[1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html
[2] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14492.html
[3] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18489.html

On 5/18/2021 4:43 AM, 413119008 at nitt.edu wrote:
sir,

       I am using wien2k 19.2.Using w2web i have given the input for struct generation and initialisation was done by manually with magnetic Yb Atoms.As i go for SCF run i am getting error in uplapw1 and the error message in uplapw1.error file is as shown below

 'SELECT' - no energy limits found for atom   2  L= 0
 'SELECT' - E-bottom   -3.32159   E-top -200.00000

Quoting Peter Blaha <pblaha at theochem.tuwien.ac.at>:

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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