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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120725/66d8084a/attachment.htm>