number of basis functions = number of plane waves in the wave-function expansion SB
> On 19 Feb 2020, at 18:33, Ben Comer <[email protected]> wrote: > > Thanks for this! I'm not familiar with how this translates into basis > functions. How many total basis functions does this result in, and how would > I calculate the number? is it just 499x199x55 = 5,461,555? > > On 2/19/20 12:16 PM, Stefano de Gironcoli wrote: >> On 19/02/20 17:58, Ben Comer wrote: >>> sticks: dense smooth PW G-vecs: dense smooth PW >>> Sum 499 199 55 51837 13151 >>> 1677 >> >> there are 51837 G vectors such that ekin < ecutrho ... this is used to >> expand the density >> >> there are 131151 G-vectorse such that ekin < ecutwfc*4 ... this is used to >> apply the potential on a wfc >> >> there are 1677 G-vectrose such that ekin < ecutwfc ... this used to expand >> the wfcs >> >> - >> >> sticks refers to the fact that G-vectors are organized in z-oriented sticks. >> this affects the fft distribution >> >> 499 non empty sticks in the FFT up to ecutrho, 199 non empty sticks in the >> FFT up to ecutwfc*4, 55 non-empty sticks in the FFT up to Ecutwfc >> >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
