[QE-users] Error using wannier90.x

[Elio Physics]

Dear all,

I am trying to obtain the bands for bulk MoS2 using Wannier functions. I was able to:


  1.  obtain the nnkp file by applying wannier90.x -pp mos2 (input win file)
  2.  obtain the "amn" "mmn" and "eig" files by applying pw2wannier90.x

However when applying wannier90.x again to get the "chk" file and the Wannier function spreads, the code runs but then crashes before finalizing the calculation with an error:

*** glibc detected *** /app/physics/qe-6.7/W90/wannier90.x: munmap_chunk(): invalid pointer: 0x00000000018656d0 ***
======= Backtrace: =========
/lib64/libc.so.6[0x38f0a760e6]
/app/physics/qe-6.7/W90/wannier90.x[0x4b7e8d]
/app/physics/qe-6.7/W90/wannier90.x[0x403ba1]
/app/physics/qe-6.7/W90/wannier90.x[0x4040e0]
/lib64/libc.so.6(__libc_start_main+0xfd)[0x38f0a1ecdd]
/app/physics/qe-6.7/W90/wannier90.x[0x402479]
======= Memory map: ========
00400000-0052d000 r-xp 00000000 00:17 14255705                           /app/physics/qe-6.7/W90/wannier90.x
0072c000-0072d000 rw-p 0012c000 00:17 14255705                           /app/physics/qe-6.7/W90/wannier90.x
.
.
..
.
Program received signal SIGABRT: Process abort signal.

Backtrace for this error:
#0  0x7F1262BD2B97
#1  0x7F1262BD1D90
#2  0x38F0A3291F
#3  0x38F0A328A5
#4  0x38F0A34084
#5  0x38F0A707B6
#6  0x38F0A760E5
#7  0x4B7E8C in __w90_wannierise_MOD_wann_main
#8  0x403BA0 in MAIN__ at wannier_prog.F90:0
Aborted (core dumped)

I tried to use the executable on the copper example in the W90 where the "amn" "mmn" and "eig" files were already produced  and it worked fine.
Any guess of what this error could be due to?

Regards

Elie A Moujaes
Adjunct professor
Federal University of Rondonia
Brazil


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