[Pw_forum] Error in routine exx_n_plane_waves (1): you must initialize the grid first

[Mohammed Khalafalla]

Dear Anjali,
I had also suffered from same error. I was using the following ultrasoft
pesudopotentials (PPs):
ba_pbe_v1.uspp.F.UPF (for Ba) and f_pbe_v1.4.uspp.F.UPF (for F).
But I have just managed to sort out the problem after simply replacing them
with:
Ba.pz-hgh.UPF (for Ba) and F.pz-hgh.UPF (for F)
By the way I simply modified and used the EXX script provided in the
EXX-example package of QE v.5.2.0.
As I have little experience with the technicalities, I have no idea why the
problem was ruled out simply by exchanging different types of PPs.
Regards,
Mohammed Khalafalla
Assistant Prof
Taybah University
Physics department (Yanbu Branch)
Saudi Arabia, Yanbu

>* On Monday, November 30, 2015 04:54:38 PM Anjali Singh wrote:
*>* > Hello Everyone,
*>* >
*>* > I am trying to do projrcted density of states (PDoS) calculation on the
*>* top
*>* > of HSE calculation which is giving me following error:
*>* >
*>* > *Error in routine exx_n_plane_waves (1): **you must initialize the grid
*>* > first*
*>* >
*>* > Can somebody help me in fixing this error?
*>* >
*>* > Regards,
*>* > Anjali Singh
*>* > PhD student
*>* > Material Theory Group
*>* > Theoretical Science Unit
*>* > Jawaharlal Nehru Centre for Advanced Scientific Research
*>* > Jakkur,Bangalore 560 064
*>* > India*
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