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Dear all,</div>
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I am trying to obtain the bands for bulk MoS2 using Wannier functions. I was able to:</div>
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<ol>
<li><span>obtain the nnkp file by applying wannier90.x -pp mos2 (input win file)</span></li><li><span>obtain the "amn" "mmn" and "eig" files by applying pw2wannier90.x <br>
</span></li></ol>
<div><span>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:</span></div>
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<div><span>*** glibc detected *** /app/physics/qe-6.7/W90/wannier90.x: munmap_chunk(): invalid pointer: 0x00000000018656d0 ***
<div>======= Backtrace: =========</div>
<div>/lib64/libc.so.6[0x38f0a760e6]</div>
<div>/app/physics/qe-6.7/W90/wannier90.x[0x4b7e8d]</div>
<div>/app/physics/qe-6.7/W90/wannier90.x[0x403ba1]</div>
<div>/app/physics/qe-6.7/W90/wannier90.x[0x4040e0]</div>
<div>/lib64/libc.so.6(__libc_start_main+0xfd)[0x38f0a1ecdd]</div>
<div>/app/physics/qe-6.7/W90/wannier90.x[0x402479]</div>
<div>======= Memory map: ========</div>
<div>00400000-0052d000 r-xp 00000000 00:17 14255705 /app/physics/qe-6.7/W90/wannier90.x</div>
<div>0072c000-0072d000 rw-p 0012c000 00:17 14255705 /app/physics/qe-6.7/W90/wannier90.x</div>
<div>.</div>
<div>.</div>
<div>..</div>
<div>.</div>
<div>Program received signal SIGABRT: Process abort signal.
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<div>Backtrace for this error:</div>
<div>#0 0x7F1262BD2B97</div>
<div>#1 0x7F1262BD1D90</div>
<div>#2 0x38F0A3291F</div>
<div>#3 0x38F0A328A5</div>
<div>#4 0x38F0A34084</div>
<div>#5 0x38F0A707B6</div>
<div>#6 0x38F0A760E5</div>
<div>#7 0x4B7E8C in __w90_wannierise_MOD_wann_main</div>
<div>#8 0x403BA0 in MAIN__ at wannier_prog.F90:0</div>
<div>Aborted (core dumped)</div>
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<div>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.
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<div>Any guess of what this error could be due to?</div>
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<div>Regards</div>
<div><br>
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<div>Elie A Moujaes</div>
<div>Adjunct professor</div>
<div>Federal University of Rondonia</div>
<div>Brazil <br>
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