Problems running VASP: crashes, internal errors, "wrong" results.
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tanmoy_paul
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#1
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by tanmoy_paul » Thu Apr 24, 2025 12:54 pm
Recently I am performing wannerization on a system(Here it's SnS2) with VASP2WANNIER90 interface with VASP 6.5.0. version (also faced same issue with previous fers. I abled to generate required files for wannerization (e.g. wannier90.up.nnkp, wannier90.mmn, wannier90.eig etc..) with LWANNIER90=TRUE tag. But at the last crucial step when I'm trying to execute 'wannier90.x wannier90' after loading wannier90 3.1.0 version module , every time I am facing a particular error in wannier90.wout file,
Error reading wannier90.mmn: 2 1 26 0 0 0 0
Exiting.......
Neighbour not found
In below I have attached regarding input files for this calculation. Couln't upload WAVECAR and wannier90.mmn for size constraint.
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fabien_tran1
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#2
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by fabien_tran1 » Mon Apr 28, 2025 2:18 pm
Hi,
The error message is due to the fact that the k-points of the full Brillouin zone listed in the wannier90.win file that you provided are not the correct (they are probably from another calculation). If you delete the wannier90.win file from your directory and run VASP, a new wannier90.win file with a different (and correct) k-point list will be generated.
Note that the recommendation is to specify everything in INCAR using the WANNIER90_WIN tag such that the wannier90.win does not need to be manually created or modified. You can find several examples of such calculations in the VASP testsuite directory (e.g., mlwf_lif_scdm, mlwf_mos2_wannier90 or mlwf_si_scdm).