[QE-users] plotting spin polarization with pp.x

Michal Krompiec michal.krompiec at gmail.com
Fri May 24 10:52:55 CEST 2019


Hello,
I'm struggling with plotting of spin density with pp.x, from a PAW SCF
calculation. This is my input to pp.x:
&INPUTPP
 prefix='Si_slab_mo_40',
 plot_num=6,
/
&PLOT
 iflag = 3 ,
 output_format = 6,
 fileout = 'spin.cube'
 nx=64
 ny=64
 nz=64
/
And this is the error I'm getting:
     Calling punch_plot, plot_num =   6
     Writing data to file  tmp.pp
     Message from routine chdens:
     namelist plot not found or invalid, exiting

I'd be very grateful for any advice.

Best regards,
Michal Krompiec
Merck KGaA and University of Southampton
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