Dear wien2k users and programmers,
I am trying to run hartree-fock calculations in a monoclinic cell. I am using the following system : -wien2k v14.2 -compiled with intel ifort and intel mkl -on a cluster with intel xeon processors -running on a single core In fact, I want to do screened exchange calculations in a somewhat large cell, but for the sake of clarity I reproduced the issue on a simpler test case. The struct file is the following : Title CXZ LATTICE,NONEQUIV.ATOMS: 141_C2cb MODE OF CALC=RELA unit=ang 7.558908 7.558908 5.669181 90.000000 90.000000 100.00000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 V NPT= 781 R0=0.00005000 RMT= 2.35 Z: 23.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 or the same in fcc symmetry : (I also tried hexagonal symmetry) Title F LATTICE,NONEQUIV.ATOMS: 141_C2cb MODE OF CALC=RELA unit=ang 7.558908 7.558908 5.669181 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 V NPT= 781 R0=0.00005000 RMT= 2.35 Z: 23.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 In both cases, the calculations runs correctly if I include the full Brillouin zone for the HF part (run_lapw -hf) However, with the reduced Brillouin zone (run_lapw -hf -redklist) option, while the fcc case runs properly, I get the following error message as soon as I enter the hf part in monoclinic symmetry : *** Error in `/cluster/apps/wien2k/14.2/hf': free(): corrupted unsorted chunks: 0x0000000000a45e40 *** ======= Backtrace: ========= /usr/lib64/libc.so.6(+0x7cfe1)[0x2b06ac097fe1] /cluster/apps/wien2k/14.2/hf[0x4f66a6] /cluster/apps/wien2k/14.2/hf[0x49b09d] /cluster/apps/wien2k/14.2/hf[0x49ec7f] /cluster/apps/wien2k/14.2/hf[0x40361e] /usr/lib64/libc.so.6(__libc_start_main+0xf5)[0x2b06ac03cb15] /cluster/apps/wien2k/14.2/hf[0x403529] Is this a problem with my installation, or did others have the same issue before me ? Best regards, Pascal Delange
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