[Wien] error in HF calculation on monoclinic lattice with reduced Brillouin zone

[pascal delange]

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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