is there any way to turn off writing of wavefunction file?

brehmj · Post by **brehmj** » Wed Sep 19, 2012 7:37 pm

Many times my script hangs after reaching the convergence criteria and the logfile indicates that wavefunction file is trying to be written.... but nothing more happens after that (for hours). Is there any way to turn the writing of the wavefunctions off?

jzwanzig · Post by **jzwanzig** » Thu Sep 20, 2012 2:47 pm

see the input variables that begin with "prt". By default, the wavefunctions, density, and eigenvalues are written, you can change this behavior by "prtwf 0", "prtden 0", "prteig 0". The way you describe the problem, though, I'm not sure this is really the issue. But you can try this first.

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is there any way to turn off writing of wavefunction file?

is there any way to turn off writing of wavefunction file?

Re: is there any way to turn off writing of wavefunction fil