[Wien] AIX PBE(?) error

[Peter Blaha]

If LDA works, but PBE does not, the problem must be in lapw0.

Compare  case.output0 (and case.vsp) after two    x lapw0
runs, one with LDA, the other with PBE.
The files must be "similar", but I expect some severe differences,
since you seem to get no eigenvalues in case.output1 (again compare these
file in an lda-gga calculation.)

Am 29.03.2013 18:14, schrieb Oliver Albertini:
> Hello,
>
> After running some successful cases for NiO, I tried to run the Userguide example of TiC. I set it up according to the guide.
>
> # run_lapw
> hup: Command not found.
> STOP  LAPW0 END
> STOP  LAPW1 END
> "fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base input found the invalid digit '.' in the input file.  The program will recover by assuming a zero in
> its place.
> "fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base input found the invalid digit 'E' in the input file.  The program will recover by assuming a zero in
> its place.
> "fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base input found the invalid digit '-' in the input file.  The program will recover by assuming a zero in
> its place.
> "fermi_tmp_.F", line 516: 1525-096 A data item processed during an integer read is too large.  The program will recover by assigning the data item the value 2147483647.
> "fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base input found the invalid digit '-' in the input file.  The program will recover by assuming a zero in
> its place.
> "fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base input found the invalid digit '.' in the input file.  The program will recover by assuming a zero in
> its place.
> "fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base input found the invalid digit 'E' in the input file.  The program will recover by assuming a zero in
> its place.
> "fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base input found the invalid digit '-' in the input file.  The program will recover by assuming a zero in
> its place.
>
>  >   stop error
>
> I determined that the read file is TiC.energy.
>
> Here is the TiC.energy file. It seems to not have any eigenvalues, only kpoints. Compared to the TiC.energy in the examples directory, it seems wrong. The read statement is
> expecting an int then a dble, but instead gets another kpoint. Is there any way to track down where things are going wrong?
>
> 200.30000198.43117200.42221  0.30000  0.30000  0.30000  0.30000  0.30000  0.30000  0.30000  0.30000  0.30000  0.30000  0.00000
>    0.30000 -1.56883  0.42221999.00000 -3.29057  0.30000997.00000999.00000999.00000999.00000999.00000999.00000
> 199.22000200.30000  0.30000  0.30000  0.30000  0.30000  0.30000  0.30000  0.30000  0.30000  0.30000  0.30000  0.30000  0.00000
>   -0.78000  0.30000999.00000999.00000  0.30000997.00000999.00000999.00000999.00000999.00000999.00000999.00000
>   0.000000000000E+00 0.000000000000E+00 0.000000000000E+00         1   155     0  1.0
>   1.000000000000E-01 1.000000000000E-01-1.000000000000E-01         2   146     0  8.0
>   2.000000000000E-01 2.000000000000E-01-2.000000000000E-01         3   147     0  8.0
>   3.000000000000E-01 3.000000000000E-01-3.000000000000E-01         4   144     0  8.0
>   4.000000000000E-01 4.000000000000E-01-4.000000000000E-01         5   141     0  8.0
>   5.000000000000E-01 5.000000000000E-01-5.000000000000E-01         6   138     0  4.0
>   2.000000000000E-01 0.000000000000E+00 0.000000000000E+00         7   143     0  6.0
>   3.000000000000E-01 1.000000000000E-01-1.000000000000E-01         8   149     0 24.0
>   4.000000000000E-01 2.000000000000E-01-2.000000000000E-01         9   150     0 24.0
>   5.000000000000E-01 3.000000000000E-01-3.000000000000E-01        10   146     0 24.0
>   6.000000000000E-01 4.000000000000E-01-4.000000000000E-01        11   145     0 24.0
>   7.000000000000E-01 5.000000000000E-01-5.000000000000E-01        12   144     0 24.0
>   8.000000000000E-01 6.000000000000E-01-6.000000000000E-01        13   147     0 24.0
>   9.000000000000E-01 7.000000000000E-01-7.000000000000E-01        14   149     0 24.0
>   1.000000000000E+00 8.000000000000E-01-8.000000000000E-01        15   145     0 12.0
>   4.000000000000E-01 0.000000000000E+00 0.000000000000E+00        16   147     0  6.0
>   5.000000000000E-01 1.000000000000E-01-1.000000000000E-01        17   146     0 24.0
>   6.000000000000E-01 2.000000000000E-01-2.000000000000E-01        18   142     0 24.0
>   7.000000000000E-01 3.000000000000E-01-3.000000000000E-01        19   141     0 24.0
>   8.000000000000E-01 4.000000000000E-01-4.000000000000E-01        20   143     0 24.0
>   9.000000000000E-01 5.000000000000E-01-5.000000000000E-01        21   147     0 24.0
>   1.000000000000E+00 6.000000000000E-01-6.000000000000E-01        22   149     0 12.0
>   6.000000000000E-01 0.000000000000E+00 0.000000000000E+00        23   147     0  6.0
>   7.000000000000E-01 1.000000000000E-01-1.000000000000E-01        24   144     0 24.0
>   8.000000000000E-01 2.000000000000E-01-2.000000000000E-01        25   142     0 24.0
> etc...
>
> It is interesting to note that when I run the same case with LSDA, it works.
> Also when I run NiO (which I previously did with LSDA) using PBE, the following error appears:
>
> "fermi_tmp_.F", line 516: 1525-001 The READ statement on the file 12_NiO.energyup cannot be completed because the end of the file was reached.  The program will stop.
> Thanks,
>
> Oliver
>
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------