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<div class="moz-cite-prefix">The attached two patches were tested
with a TiC calculation, and the results were the same, but it was
not tested thoroughly on other cases. The previously reported
error for a MBJ calculation also went away. If you want to use
the fftpack library instead of FFTW2 or 3, you can try to use
them. Just place them in $WIENROOT/SRC_lapw0. Enter in a
terminal:<br>
<br>
patch -b fft_modules.F fft_modules.patch<br>
patch -b vresp.F vresp.patch<br>
<br>
The -b should create fft_modules.F.orig, a backup of the
fft_modules.F before the patch. Then, recompile. The patch is
for the files in WIEN2k_12.tar currently on the website.<br>
<br>
It is noted that TiC.output0 gave for the fftpack and fftw 2.1.5:<br>
<br>
v-mean, v0,u0 (4.569481054390656E-002,<font color="#ff0000">-4.067822355071745E-018</font>)<br>
(5.894205821050297E-003,-4.067822355071745E-018)<br>
(69.7518919071863,0.000000000000000E+000)<br>
(-3.980060472285626E-002,0.000000000000000E+000)<br>
<br>
fftw 3.3.2:<br>
<br>
v-mean, v0,u0 (4.569481047410750E-002,<font color="#ff0000">-1.113100404819184E-034</font>)<br>
(5.894205805621243E-003,-1.113100404819184E-034)<br>
(69.7518919071863,0.000000000000000E+000)<br>
(-3.980060466848626E-002,0.000000000000000E+000)<br>
<br>
The mkl fftw2 and mkl fftw3 both had the same result, but the
imaginary part was also different than the above cases. I don't
know why they are different or if they could significantly impact
any of the calculations.<br>
<br>
On 10/2/2012 1:27 AM, Peter Blaha wrote:<br>
</div>
<blockquote cite="mid:506A9754.6060300@theochem.tuwien.ac.at"
type="cite">So you find NANs for the WARPING lines, which hints
where the problems come from.
<br>
<br>
I suspect that case.vns will NOT contain readable numbers for the
fourier coefficients
<br>
(search for "PW" in this file and check).
<br>
<br>
In essence, lapw0 seems to have failed, and probably this is due
to problems with the fft-library.
<br>
<br>
There were postings on the mailing list about the problem with the
fftwpack library (i.e. in
<br>
case you are not using FFTW2 or FFTW3) and also a fix.
<br>
<br>
Am 02.10.2012 09:11, schrieb yedu kondalu:
<br>
<blockquote type="cite">Dear Prof. Blaha,
<br>
<br>
I have checked case.scf1 and case.output1 and observed that
no eigen values printed in case.scf1 after LAPW1 END and WARPING
= NaN instead of a finite value in case.output1,
<br>
which leads to fail the job without performing LAPW2 step in the
first iteration. How to rectify this problem ?
<br>
<br>
I didn't face this problem very few cases but most of the cases
(about 15 compounds) I come across this problem.
<br>
<br>
In the previous mail the matrix size is same in two versions of
the WIEN2k, its a typo error when I copied from the terminal
(sorry for the typo error).
<br>
<br>
Thanking you sir,
<br>
<br>
<br>
Regards
<br>
Yedukondalu
<br>
<br>
<br>
<br>
<br>
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</blockquote>
<br>
</blockquote>
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