Dear developers and users, I have a few quick questions about the output relating to pp.x:
si.pot.in ------------------------------- &inputPP prefix='silicon' outdir='./tmp', plot_num=1 filplot = 'si.pot' / &plot nfile=1, iflag=3, filepp(1)='si.pot', output_format=3, nx=30, ny=30, nz=30 / -------------------------------- the output si.pot contains potential V data defined on a FFT grid instead of xyz grid, right? Also, the grid density in si.pot is defined by the ecut value in the preceding scf run? Inside the standard output file si.pot.out , the data after BEGIN_BLOCK_DATAGRID_3D 3D_PWSCF DATAGRID_3D_UNKNOWN are the potential V data that are Fourier transformed onto the xyz grid defined by nx, ny, nz in the si.pot.in. Am I right about all these? Thanks a lot for your help! -- Thanks, Bo Qiu -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130426/93745307/attachment.html
