fft box

Total energy, geometry optimization, DFT+U, spin....

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phialberta
Posts: 6
Joined: Sun Sep 29, 2013 2:45 pm

fft box

Post by phialberta » Fri Feb 14, 2014 1:23 pm

How to modifie the ratio between the wavefunction plane wave sphere radius and the radius of the sphere in the fft box within abinit code ( in the case of pw not paw) i try by reduced boxcutmin , it doesn't work!!! Is it possible by changing the ecut ?? i reduced it but the problem still on.
when I execute it does not continue and not show me an error but I find this in the log file:


getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
ecut(hartree)= 30.000 => boxcut(ratio)= 2.17960

ewald : nr and ng are 1 and 25

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