[QE-users] the output of plot_num=21 with PP.x is empty, when increase the FFT with scf calculation involving in SCO
yhl1023 at 163.com
Fri Jan 11 15:59:46 CET 2019
Dear QE users,
All the time I can get the all-electron charge density with plot_num=21 with pp.x, no matter how I change the FFT grids, i.e. incease the parameters of nr1,nr2,nr3.
But this time I have encountered the problem to get just "NaN NaN NaN NaN NaN NaN" in the output of plot_num=21, what I have done is same with before except for considering SCO(spin orbit coupling) in scf calculation. Then I have checked that if I didn't increase the FFT grids with SCO, it worked normally. But for me, I need the all-electron charge density with a denser FFT grids. Do you know what's the problem? Any suggestion will be appreciated.
Hailong YANG (Ph.D. Candidate)
Matière Condensee et Nanosciences, Madirel
Physique et Sciences de la Matière-352
ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille, France
Tél: +33(0)6 31 62 32 05
E-mail:hailong.yang at etu.univ-amu.fr
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