[Wien] AIX PBE(?) error

[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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