[Wien] AIX PBE(?) error

Oliver Albertini ora at georgetown.edu
Fri Mar 29 20:39:58 CET 2013


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>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.
>> "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
> ------------------------------**-----------
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