WAVECAR header corrupted after wavefunction rotation
Posted: Tue Jul 20, 2010 4:52 am
Greetings all, here's my predicament:
I'm trying to do a (gallium) dimer calculation and I'm following the VASP guide (dated 23 April 2009), which advises using constant velocity MD (i.e. IBRION=0, SMASS=-2) for this purpose. I'm using VASP 5.2 and it consistently crashes after the 10th MD step with the following error:
--------------------------------------------------------------------------------
positions are collinear
bond charge predicted
prediction of wavefunctions
wavefunctions rotated
writing wavefunctions
wavefunctions on file TMPCAR rotated
ERROR: while reading WAVECAR, header is corrupt
--------------------------------------------------------------------------------
Obviously, something goes wrong during the wavefunction rotation, it seems this rotation is hard-coded to be every 10 MD steps. Now, the punchline is: I DO NOT get this error in VASP 4.6 with exactly the same INCAR, POTCAR, POSCAR and KPOINTS.
I tried changing the mesh in KPOINTS, the constant velocity in POSCAR and tried two different POTCARs for gallium, but the error persists. I can't make much sense out of WAVECAR because it's a binary, so I don't have a clue what 'corrupt' could mean. I'm also not very familiar with the source code, and am a complete newbie in DFT, so I though I'd ask if anybody else has encountered / resolved the same problem. Let me know if I should post more info. Any help would be appreciated.
I'm trying to do a (gallium) dimer calculation and I'm following the VASP guide (dated 23 April 2009), which advises using constant velocity MD (i.e. IBRION=0, SMASS=-2) for this purpose. I'm using VASP 5.2 and it consistently crashes after the 10th MD step with the following error:
--------------------------------------------------------------------------------
positions are collinear
bond charge predicted
prediction of wavefunctions
wavefunctions rotated
writing wavefunctions
wavefunctions on file TMPCAR rotated
ERROR: while reading WAVECAR, header is corrupt
--------------------------------------------------------------------------------
Obviously, something goes wrong during the wavefunction rotation, it seems this rotation is hard-coded to be every 10 MD steps. Now, the punchline is: I DO NOT get this error in VASP 4.6 with exactly the same INCAR, POTCAR, POSCAR and KPOINTS.
I tried changing the mesh in KPOINTS, the constant velocity in POSCAR and tried two different POTCARs for gallium, but the error persists. I can't make much sense out of WAVECAR because it's a binary, so I don't have a clue what 'corrupt' could mean. I'm also not very familiar with the source code, and am a complete newbie in DFT, so I though I'd ask if anybody else has encountered / resolved the same problem. Let me know if I should post more info. Any help would be appreciated.