[Wien] AIX PBE(?) error
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri Mar 29 20:53:15 CET 2013
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>> 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>
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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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