Dear Prof. Blaha, Thanks, the scf cycle runs correctly using -O2 or -O3 with the new files for the "fftpack" routines. However, the scf cycle of the TiC example does not converge with -O1 (in the lapw0 makefile) with wrong values in TiC.output0 such as the plane wave contribution. I don't know whether the problem is reproducible on another system.
It seems to be due to "IMPLICIT REAL*8 (A-H,O-Z)" not being in the PIMACH function at the end of the fortran file fftpack_helpers.f. This line is in the function in the old file zfft3d.F. Kind Regards, Gavin On Thu, Jul 26, 2012 at 1:42 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote: > 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 >> > -- > > 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/ > -------------------------------------------------------------------------- >