<div dir="ltr">Dear Wien2k users, <div><br></div><div style>The problem on AIX was that in the file SRC_lapw0/xcpot3.F there is a line </div><div style><br></div><div style>CALL PWXAD4(IFFT1,IFFT2,IFFT3_g,TVEC,AM)<br></div>
<div style><br></div><div style>The IFFT3_g goes into the call as a non-zero integer, but since it is declared as </div><div style><br></div><div style>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.<br>
</div><div style><br></div><div style>So the general solution as suggested by Dr. Blaha is to declare a new integer in xcpot3.F called IFFT3_g1</div><div style><br></div><div style>then replace the above call with </div><div style>
<br></div><div style>IFFT3_g1=IFFT3_g</div><div style>CALL PWXAD4(IFFT1,IFFT2,IFFT3_g1,TVEC,AM)<br></div><div style><br></div><div style>This works for me.</div><div style><br></div><div style>Sincerely, </div><div style>
<br></div><div style>Oliver Albertini</div><div style><br></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Wed, Apr 3, 2013 at 5:57 AM, Luis Ogando <span dir="ltr"><<a href="mailto:lcodacal@gmail.com" target="_blank">lcodacal@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Prof. Blaha, Albertini and Wien2k community,<div><br></div><div> 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).</div>
<div> I am obviously very interested in solving this. If you have any news, please comment. If you need any information, please ask.</div><div> All the best,</div><div> Luis</div>
<div><br></div><div><br></div><div><br></div></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><br><div class="gmail_quote">2013/3/29 Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Seems to be a problem in lapw0 and the interstital XC-potential.<br>
<br>
Could be due to the FFT-routines (but LDA works ??), otherwise it seems that<br>
the gradients are not calculated properly.<br>
<br>
Are you using -DFFTW2 or 3 or the default fftpack routines ?<br>
<br>
Probably one has to put some printing-debug statements into xcpot3 or vxclm2 or pwxad4/5.f<br>
<br>
Am 29.03.2013 20:39, schrieb Oliver Albertini:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div>
The case.vsp file looks similar for both (similar magnitudes). The PBE case.output0 file has a lot of NaN:<br>
<br>
SELECTED FOURIERCOEFF. OF V-XC<br>
0 0 0 NaNQ 0.00000E+00 NaNQ 0.00000E+00<br>
0 0 1 NaNQ NaNQ NaNQ NaNQ<br>
0 0 2 NaNQ NaNQ NaNQ NaNQ<br>
0 0 3 NaNQ NaNQ NaNQ NaNQ<br>
0 0 4 NaNQ NaNQ NaNQ NaNQ<br>
0 0 5 NaNQ NaNQ NaNQ NaNQ<br>
0 0 6 NaNQ NaNQ NaNQ NaNQ<br>
0 0 7 NaNQ NaNQ NaNQ NaNQ<br>
0 0 8 NaNQ NaNQ NaNQ NaNQ<br>
0 0 9 NaNQ NaNQ NaNQ NaNQ<br>
0 0 10 NaNQ NaNQ NaNQ NaNQ<br>
0 0 11 NaNQ NaNQ NaNQ NaNQ<br>
0 0 12 NaNQ NaNQ NaNQ NaNQ<br>
0 0 13 NaNQ NaNQ NaNQ NaNQ<br>
0 0 14 NaNQ NaNQ NaNQ NaNQ<br>
0 0 15 NaNQ NaNQ NaNQ NaNQ<br>
0 0 16 NaNQ NaNQ NaNQ NaNQ<br>
0 0 17 NaNQ NaNQ NaNQ NaNQ<br>
0 0 18 NaNQ NaNQ NaNQ NaNQ<br>
0 0 19 NaNQ NaNQ NaNQ NaNQ<br>
0 0 20 NaNQ NaNQ NaNQ NaNQ<br>
0 0 21 NaNQ NaNQ NaNQ NaNQ<br>
0 0 22 NaNQ NaNQ NaNQ NaNQ<br>
0 0 23 NaNQ NaNQ NaNQ NaNQ<br>
0 0 24 NaNQ NaNQ NaNQ NaNQ<br>
<br>
The case.output1 files again seem similar, but for PBE, it has NaN under "WARPING="<br>
<br>
<br></div></div><div>
On Fri, Mar 29, 2013 at 12:12 PM, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.<u></u>tuwien.ac.at</a>>> wrote:<br>
<br>
If LDA works, but PBE does not, the problem must be in lapw0.<br>
<br>
Compare case.output0 (and case.vsp) after two x lapw0<br>
runs, one with LDA, the other with PBE.<br>
The files must be "similar", but I expect some severe differences,<br>
since you seem to get no eigenvalues in case.output1 (again compare these<br>
file in an lda-gga calculation.)<br>
<br>
Am 29.03.2013 18:14, schrieb Oliver Albertini:<br>
<br>
Hello,<br>
<br>
After running some successful cases for NiO, I tried to run the Userguide example of TiC. I set it up according to the guide.<br>
<br>
# run_lapw<br>
hup: Command not found.<br>
STOP LAPW0 END<br>
STOP LAPW1 END<br>
"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<br>
zero in<br>
its place.<br>
"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<br>
zero in<br>
its place.<br>
"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<br>
zero in<br>
its place.<br>
"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<br></div>
<a href="tel:2147483647" value="+12147483647" target="_blank">2147483647</a> <tel:<a href="tel:2147483647" value="+12147483647" target="_blank">2147483647</a>>.<div><br>
"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<br>
zero in<br>
its place.<br>
"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<br>
zero in<br>
its place.<br>
"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<br>
zero in<br>
its place.<br>
"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<br>
zero in<br>
its place.<br>
<br>
> stop error<br>
<br>
I determined that the read file is TiC.energy.<br>
<br>
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<br>
statement is<br>
expecting an int then a dble, but instead gets another kpoint. Is there any way to track down where things are going wrong?<br>
<br>
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<br></div>
0.30000 -1.56883 0.42221999.00000 -3.29057 0.30000997.00000999.00000999._<u></u>_00000999.00000999.00000999.__<u></u>00000<div><br>
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<br></div>
-0.78000 0.30000999.00000999.00000 0.30000997.00000999.00000999._<u></u>_00000999.00000999.00000999.__<u></u>00000999.00000<div><br>
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1 155 0 1.0<br></div>
1.000000000000E-01 1.000000000000E-01-1.__<u></u>000000000000E-01 2 146 0 8.0<br>
2.000000000000E-01 2.000000000000E-01-2.__<u></u>000000000000E-01 3 147 0 8.0<br>
3.000000000000E-01 3.000000000000E-01-3.__<u></u>000000000000E-01 4 144 0 8.0<br>
4.000000000000E-01 4.000000000000E-01-4.__<u></u>000000000000E-01 5 141 0 8.0<br>
5.000000000000E-01 5.000000000000E-01-5.__<u></u>000000000000E-01 6 138 0 4.0<div><br>
2.000000000000E-01 0.000000000000E+00 0.000000000000E+00 7 143 0 6.0<br></div>
3.000000000000E-01 1.000000000000E-01-1.__<u></u>000000000000E-01 8 149 0 24.0<br>
4.000000000000E-01 2.000000000000E-01-2.__<u></u>000000000000E-01 9 150 0 24.0<br>
5.000000000000E-01 3.000000000000E-01-3.__<u></u>000000000000E-01 10 146 0 24.0<br>
6.000000000000E-01 4.000000000000E-01-4.__<u></u>000000000000E-01 11 145 0 24.0<br>
7.000000000000E-01 5.000000000000E-01-5.__<u></u>000000000000E-01 12 144 0 24.0<br>
8.000000000000E-01 6.000000000000E-01-6.__<u></u>000000000000E-01 13 147 0 24.0<br>
9.000000000000E-01 7.000000000000E-01-7.__<u></u>000000000000E-01 14 149 0 24.0<br>
1.000000000000E+00 8.000000000000E-01-8.__<u></u>000000000000E-01 15 145 0 12.0<div><br>
4.000000000000E-01 0.000000000000E+00 0.000000000000E+00 16 147 0 6.0<br></div>
5.000000000000E-01 1.000000000000E-01-1.__<u></u>000000000000E-01 17 146 0 24.0<br>
6.000000000000E-01 2.000000000000E-01-2.__<u></u>000000000000E-01 18 142 0 24.0<br>
7.000000000000E-01 3.000000000000E-01-3.__<u></u>000000000000E-01 19 141 0 24.0<br>
8.000000000000E-01 4.000000000000E-01-4.__<u></u>000000000000E-01 20 143 0 24.0<br>
9.000000000000E-01 5.000000000000E-01-5.__<u></u>000000000000E-01 21 147 0 24.0<br>
1.000000000000E+00 6.000000000000E-01-6.__<u></u>000000000000E-01 22 149 0 12.0<div><br>
6.000000000000E-01 0.000000000000E+00 0.000000000000E+00 23 147 0 6.0<br></div>
7.000000000000E-01 1.000000000000E-01-1.__<u></u>000000000000E-01 24 144 0 24.0<br>
8.000000000000E-01 2.000000000000E-01-2.__<u></u>000000000000E-01 25 142 0 24.0<div><br>
etc...<br>
<br>
It is interesting to note that when I run the same case with LSDA, it works.<br>
Also when I run NiO (which I previously did with LSDA) using PBE, the following error appears:<br>
<br>
"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.<br>
Thanks,<br>
<br>
Oliver<br>
<br>
<br></div>
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------------------------------<u></u>__-----------<div><br>
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-- <br>
------------------------------<u></u>-----------<br>
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Inst. Materials Chemistry, TU Vienna<br>
Getreidemarkt 9, A-1060 Vienna, Austria<br>
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