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shankar1729 / jdftx

JDFTx: software for joint density functional theory
http://jdftx.org
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tutorial 1.3.1 oxide surface python script failed although i am using jdftx 1.7, #362

Open mmarchywka opened 1 month ago

mmarchywka commented 1 month ago

The python script, I don't know python,

https://jdftx.org/1.3.1/OxideSurfaces.html

appears to work but it needs parens around the print and grid size S appears to be wrong when I ran it with jdftx 1.7,

S = [ 56, 28, 160 ] #Sample count

grep size Vacuum.out Minimum fftbox size, Smin = [ 56 28 152 ] Chosen fftbox size, S = [ 56 28 160 ] Minimum fftbox size, Smin = [ 52 24 136 ] Chosen fftbox size, S = [ 54 24 140 ] Setting up double-sized grid for truncated Coulomb potentials: Chosen fftbox size, S = [ 56 28 320 ]

shankar1729 commented 1 month ago

Could you clarify what's the error you are getting with that code? (Apart from the print statement from python 2 needing to be updated with parentheses for python 3.)