[QE-users] the output of plot_num=21 with PP.x is empty, when increase the FFT with scf calculation involving in SCO

杨海龙 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.


Best regards,

Hailong YANG (Ph.D. Candidate) 
Matière Condensee et Nanosciences, Madirel
Physique et Sciences de la Matière-352 
Aix-Marseille Université
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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