[Wien] AIX PBE(?) error

Luis Ogando lcodacal at gmail.com
Wed Apr 3 14:57:17 CEST 2013


Dear Prof. Blaha, Albertini and Wien2k community,

    I am facing the same problem described by Prof. Albertine (in a
IBM/AIX/XLF system, LSDA calculations go without error, but PBE ones fail).
    I am obviously very interested in solving this. If you have any news,
please comment. If you need any information, please ask.
   All the best,
                        Luis





2013/3/29 Peter Blaha <pblaha at theochem.tuwien.ac.at>

> Seems to be a problem in lapw0 and the interstital XC-potential.
>
> Could be due to the FFT-routines (but LDA works ??), otherwise it seems
> that
> the gradients are not calculated properly.
>
> Are you using -DFFTW2 or 3 or the default fftpack routines ?
>
> Probably one has to put some printing-debug statements into xcpot3 or
> vxclm2 or pwxad4/5.f
>
> Am 29.03.2013 20:39, schrieb Oliver Albertini:
>
>> The case.vsp file looks similar for both (similar magnitudes). The PBE
>> case.output0 file has a lot of NaN:
>>
>> SELECTED FOURIERCOEFF. OF V-XC
>>    0  0  0           NaNQ    0.00000E+00                NaNQ
>>  0.00000E+00
>>    0  0  1           NaNQ           NaNQ                NaNQ
>> NaNQ
>>    0  0  2           NaNQ           NaNQ                NaNQ
>> NaNQ
>>    0  0  3           NaNQ           NaNQ                NaNQ
>> NaNQ
>>    0  0  4           NaNQ           NaNQ                NaNQ
>> NaNQ
>>    0  0  5           NaNQ           NaNQ                NaNQ
>> NaNQ
>>    0  0  6           NaNQ           NaNQ                NaNQ
>> NaNQ
>>    0  0  7           NaNQ           NaNQ                NaNQ
>> NaNQ
>>    0  0  8           NaNQ           NaNQ                NaNQ
>> NaNQ
>>    0  0  9           NaNQ           NaNQ                NaNQ
>> NaNQ
>>    0  0 10           NaNQ           NaNQ                NaNQ
>> NaNQ
>>    0  0 11           NaNQ           NaNQ                NaNQ
>> NaNQ
>>    0  0 12           NaNQ           NaNQ                NaNQ
>> NaNQ
>>    0  0 13           NaNQ           NaNQ                NaNQ
>> NaNQ
>>    0  0 14           NaNQ           NaNQ                NaNQ
>> NaNQ
>>    0  0 15           NaNQ           NaNQ                NaNQ
>> NaNQ
>>    0  0 16           NaNQ           NaNQ                NaNQ
>> NaNQ
>>    0  0 17           NaNQ           NaNQ                NaNQ
>> NaNQ
>>    0  0 18           NaNQ           NaNQ                NaNQ
>> NaNQ
>>    0  0 19           NaNQ           NaNQ                NaNQ
>> NaNQ
>>    0  0 20           NaNQ           NaNQ                NaNQ
>> NaNQ
>>    0  0 21           NaNQ           NaNQ                NaNQ
>> NaNQ
>>    0  0 22           NaNQ           NaNQ                NaNQ
>> NaNQ
>>    0  0 23           NaNQ           NaNQ                NaNQ
>> NaNQ
>>    0  0 24           NaNQ           NaNQ                NaNQ
>> NaNQ
>>
>> The case.output1 files again seem similar, but for PBE, it has NaN under
>> "WARPING="
>>
>>
>> On Fri, Mar 29, 2013 at 12:12 PM, Peter Blaha <
>> pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.**tuwien.ac.at<pblaha at theochem.tuwien.ac.at>>>
>> wrote:
>>
>>     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 <tel: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 <tel:%2B43-1-5880115671>
>>     Fax: +43-1-5880115698 <tel:%2B43-1-5880115698>
>>     email: pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.**
>> tuwien.ac.at <pblaha at theochem.tuwien.ac.at>>
>>     ------------------------------**__-----------
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>>
>>
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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
> ------------------------------**-----------
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