[Wien] WIEN2k 12 fft_modules

[Peter Blaha]

Thank's for the report.

The problem concerns  lapw0, when compiled in sequential mode WITHOUT   -DFFTW2 or -DFFTW3
in the Makefile  (i.e. using the old "fftpack" routines instead of the new and faster fftw library).

The fix suggested in the mail below does not work. Instead, you have to replace the 3 attached
subroutines and recompile. (eramps.f, fft_modules.F fftpack_helpers.f)

A corrected version is on the web.

PB


Am 25.07.2012 23:21, schrieb Gavin Abo:
> Dear Prof. Blaha,
>
> When I run the TiC example with WIEN2k 12 "without" k-point or mpi parallelization, the program stops in lapw2 with the error shown below.  Here lapw2 cannot read the TiC.energy
> file, because it is missing data in it as lapw0 gives bad output such as a Density Integral with the value NaN in TiC.output0.
>
> The problem seems to be related to the new fft module.
>
> If lines 536-538 and 612-614 in SRC_lapw0/fft_modules.F:
>
> N2 = N+N
> DO 117 I=1,N2
>     C(I) = CH(I)
>
> are both changed to:
>
> DO 117 I=1,N
>     C(I) = CH(I)
>
> Then, the error goes way.  On my system, N was the number 64.  The array C had a size of 64, such that the loop is indexing outside the array (N2 = 128).
>
> In Wien2k 11, TiC.output0 had:
>
> PLANE WAVE CONTRIBUTION -0.235589
> :DEN  : DENSITY INTEGRAL  =          -754.35311720   (Ry)
>
> In Wien2k 12 with both changes made in fft_modules.F, TiC.output0 had:
>
> PLANE WAVE CONTRIBUTION -0.049778
> :DEN  : DENSITY INTEGRAL  =          -753.97972930   (Ry)
>
> The density integral value is about the same, but the plane wave contribution value may be significantly different.   So I'm not completely sure if my change is correct.
> Therefore, please let me know if a different change is needed.
>
> Thanks,
>
> Gavin
>
> forrtl: severe (59): list-directed I/O syntax error, unit 30, file /home/gavin/wien/wiendata/TiC/TiC.energy
> Image              PC                Routine Line        Source
> lapw2              000000000053676A  Unknown Unknown  Unknown
> lapw2              0000000000535266  Unknown Unknown  Unknown
> lapw2              00000000004DFA30  Unknown Unknown  Unknown
> lapw2              000000000049BDEF  Unknown Unknown  Unknown
> lapw2              000000000049B2F7  Unknown Unknown  Unknown
> lapw2              00000000004C10B3  Unknown Unknown  Unknown
> lapw2              0000000000437F93  fermi_tetra_ 516  fermi_tmp_.F
> lapw2              0000000000437423  fermi_ 111  fermi_tmp_.F
> lapw2              00000000004721BA  MAIN__ 278  lapw2_tmp_.F
> lapw2              0000000000403C9C  Unknown Unknown  Unknown
> libc.so.6          00002B3BE2AF5C8D  Unknown Unknown  Unknown
> lapw2              0000000000403B99  Unknown Unknown  Unknown
>
>
>
>
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>

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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