Thanks. There might be a minor bug in line 311-2 of fft_modules.F which are<div><br></div><div><div> call fftw3d_f77_mpi_create_plan(backward_plan, MPI_COMM_WORLD,&</div><div> N1, N2, N3, FFTW_FORWARD, FFTW_ESTIMATE)</div>
<div><br></div><div>FFTW_BACKWARD here is consistent with the earlier versions. The difference is small, in the last two digits of the PW's in case.vns.</div><div><br></div><div>There is a similar inconsistency in lapw2 although I do not see any difference in the result.</div>
<div><br></div><br><div class="gmail_quote">On Sat, Dec 1, 2012 at 3:18 AM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">In an "official WIEN2k installation (unsing siteconfig) Makefile is not used, but we<br>
use Makefile.orig. This does not use zfft3.o anymore.<br>
<br>
PS: The fftw4 interface was done by some student. Unfortunately it introduced severe<br>
problems, which I could not even solve so far for all possible combinations of<br>
<br>
fftpack/fftw2/fftw2 and sequential/parallel (at least not with the latest ifort compiler).<br>
<br>
I need a couple of silent hours to fix this, but its hard to find ...<br>
<br>
Am 01.12.2012 01:43, schrieb Laurence Marks:<br>
<div class="im">> Individual, downloaded (to check) ~20 mins ago.<br>
><br>
> Do you know who wrote the ffftw2/3 interface, it does not look like Peter's style. It has some entertaining matrix transformations which are avoidable by changing the<br>
> N1,N2,N3 order to N3,N2,N1.<br>
><br>
</div><div class="im">> On Nov 30, 2012 6:21 PM, "Gavin Abo" <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a> <mailto:<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>>> wrote:<br>
><br>
> Full or individual package? Wien2k version? My previous response assumed full 12.1.<br>
><br>
> On 11/30/2012 5:09 PM, Laurence Marks wrote:<br>
>> To correct my earlier response, the current web version does have zfft3.o in the Makefile, and I believe zfft3.F should be removed. (I don't want to predict which<br>
>> version a fortran compiler will pick from zfft3.f and zfft3.F.) Peter, can you please confirm?<br>
>><br>
>> --<br>
>> Professor Laurence Marks<br>
>> Department of Materials Science and Engineering<br>
>> Northwestern University<br>
</div>>> <a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> <<a href="http://www.numis.northwestern.edu" target="_blank">http://www.numis.northwestern.edu</a>> 1-847-491-3996<br>
<div class="im">>> "Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
>> Albert Szent-Gyorgi<br>
>><br>
>><br>
>> _______________________________________________<br>
>> Wien mailing list<br>
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<div class="im HOEnZb">><br>
><br>
><br>
> _______________________________________________<br>
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><br>
<br>
</div><span class="HOEnZb"><font color="#888888">--<br>
-----------------------------------------<br>
Peter Blaha<br>
Inst. Materials Chemistry, TU Vienna<br>
Getreidemarkt 9, A-1060 Vienna, Austria<br>
Tel: +43-1-5880115671<br>
Fax: +43-1-5880115698<br>
email: <a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a><br>
-----------------------------------------<br>
</font></span><div class="HOEnZb"><div class="h5">_______________________________________________<br>
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</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br>Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi<br>
</div>