Dear PWSCF users, I am trying to extract the real space wave functions that are computed from the program wfc2kr.x
I have some questions: 1- why the number of k points (nks) is 1, even if I have in the restart folder 8 k points ? the fact that in the code there is a cycle over nks suggests that I can have more k points, I do not understand. 2- in my case dffts%nnr = dffts%nr1x * dffts%nr2x * dffts%nr3x, does this mean that the total number of points in the real grid is equal to the total number of points in the FFT grid ? in particular I have nr1x=nr2x=nr3x=160, with nnr=4096000, while npwx=256119. The total number of points nnr is considerably higher than the number of plane waves, does this mean that the plane wave grid is supplemented with 4096000-256119=3839881 zeros, am I right ? 3- the real space wave function evc_r(:,1) that I obtain in output from the invfft routine can be reconstructed on the unit cell according to the following index notation: index = i + (j-1) * nr1x + (k-1) * nr2x * nr1x r_ijk(:) = (i-1)/nr1x * a_1(:) + (j-1)/nr2x * a_2(:) + (k-1)/nr3x * a_3(:) is this true or I am missing something ? I really appreciate any help about these questions. Many thanks in advance. Jacopo Simoni Los Alamos National Laboratory, Theoretical division.
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
