[Wien] AIX PBE(?) error
Luis Ogando
lcodacal at gmail.com
Wed Apr 3 19:18:35 CEST 2013
Dear Prof. Albertine,
Thank you very much for the solution !!
All the best,
Luis
2013/4/3 Oliver Albertini <ora at georgetown.edu>
> Dear Wien2k users,
>
> The problem on AIX was that in the file SRC_lapw0/xcpot3.F there is a line
>
> CALL PWXAD4(IFFT1,IFFT2,IFFT3_g,TVEC,AM)
>
> The IFFT3_g goes into the call as a non-zero integer, but since it is
> declared as
>
> integer(C_INTPTR_T) :: ifft3_g in fft_modules.F, I believe AIX does
> something strange and in the routine pwxad4 it becomes a zero, with many
> NaNs as a result.
>
> So the general solution as suggested by Dr. Blaha is to declare a new
> integer in xcpot3.F called IFFT3_g1
>
> then replace the above call with
>
> IFFT3_g1=IFFT3_g
> CALL PWXAD4(IFFT1,IFFT2,IFFT3_g1,TVEC,AM)
>
> This works for me.
>
> Sincerely,
>
> Oliver Albertini
>
>
>
> On Wed, Apr 3, 2013 at 5:57 AM, Luis Ogando <lcodacal at gmail.com> wrote:
>
>> 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
>>>>
>>>>
>>>> ______________________________**___________________
>>>> Wien mailing list
>>>> Wien at zeus.theochem.tuwien.ac._**_at <mailto:Wien at zeus.theochem.
>>>> **tuwien.ac.at <Wien at zeus.theochem.tuwien.ac.at>>
>>>> http://zeus.theochem.tuwien.__**ac.at/mailman/listinfo/wien<http://ac.at/mailman/listinfo/wien><
>>>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>>>> >
>>>>
>>>>
>>>> --
>>>> ------------------------------**__-----------
>>>>
>>>> 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>>
>>>> ------------------------------**__-----------
>>>> ______________________________**___________________
>>>> Wien mailing list
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>>>> tuwien.ac.at <Wien at zeus.theochem.tuwien.ac.at>>
>>>> http://zeus.theochem.tuwien.__**ac.at/mailman/listinfo/wien<http://ac.at/mailman/listinfo/wien><
>>>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>>>> >
>>>>
>>>>
>>>>
>>>>
>>>>
>>>> ______________________________**_________________
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>>>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>>>>
>>>>
>>> --
>>> ------------------------------**-----------
>>> 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
>>> ------------------------------**-----------
>>> ______________________________**_________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at>
>>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>>>
>>
>>
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