Hi everyone! I have used denchar to get the wavefunctions for a system of 216 atoms, but I get the following error for the same system with 512 atoms:
alloc_err: allocate status error 41 alloc_err: array Haux requested by writewave alloc_err: dim, lbound, ubound: 1 188258898 alloc_err: allocate error Stopping Program from Node: 0 Did anyone ran into such a problem? The error is apparently related to the larger system size, but I can't figure out what exactly is going on. Also, without using the 'WriteWaveFunctions true' tag, there is no error (again for the large system). Any suggestions?! thanks, maria
