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 <lcoda...@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 <pbl...@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 < >>> pbl...@theochem.tuwien.ac.at >>> <mailto:pblaha@theochem.**tuwien.ac.at<pbl...@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 >>> w...@zeus.theochem.tuwien.ac._**_at <mailto:Wien@zeus.theochem.* >>> *tuwien.ac.at <Wien@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: pbl...@theochem.tuwien.ac.at <mailto:pblaha@theochem.** >>> tuwien.ac.at <pbl...@theochem.tuwien.ac.at>> >>> ------------------------------**__----------- >>> ______________________________**___________________ >>> Wien mailing list >>> w...@zeus.theochem.tuwien.ac._**_at <mailto:Wien@zeus.theochem.** >>> tuwien.ac.at <Wien@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> >>> > >>> >>> >>> >>> >>> >>> ______________________________**_________________ >>> Wien mailing list >>> w...@zeus.theochem.tuwien.ac.**at <Wien@zeus.theochem.tuwien.ac.at> >>> 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: pbl...@theochem.tuwien.ac.at >> ------------------------------**----------- >> ______________________________**_________________ >> Wien mailing list >> w...@zeus.theochem.tuwien.ac.**at <Wien@zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >
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