Dear all,
I'm using quantum espresso to plot the potential for hematite (Fe2O3) surface. I tried the 5.1, 5.1.1 and 5.2.0 version of qe. Only the 5.2.0 version can produce the final .xsf (as the fileout) result for me to plot the output file of potential (as filepp(1)). I used exactly the same input files for all the versions in the pw.x and pp.x steps. The message I got from the failed calculation output says: ...... Calling punch_plot, plot_num = 1 Writing data to file Fe2O3.potential Message from routine chdens: namelist plot not found or invalid, exiting POST-PROC : 1.48s CPU 2.28s WALL This run was terminated on: 3:18:37 4Sep2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Is the qe-5.2.0 the only version that can plot potential in xsf? Or is there anything in the pp.x input that I should change for older versions? I pasted the pp.x input below. Thank you, Xu Huang &inputpp prefix = 'Fe2O3' outdir='$temp/', filplot = 'Fe2O3.potential' plot_num = 1 / &plot nfile = 1 filepp(1) = 'Fe2O3.potential' weight(1) = 1.0 iflag = 3 output_format = 5 fileout = 'Fe2O3.pp.xsf' e1(1) =1.0, e1(2)=1.0, e1(3) = 0.0, e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0, nx=40, ny=40 /
_______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
