Everyone,
I have calculated the charge density using postproccessing file as a following after scf calculation. After postproccessing, which outputfile can be used for visualization in the VESTA program? Thanks!
&INPUTPP
outdir = "./outdir/"
prefix = "KGeCl3_scf_cal"
plot_num = 9
/
&Plot
iflag = 3
output_format = 6
fileout = "myplot.rho"
e1(1)=1.0, e1(2)=0.0, e1(3)=1.0,
e2(1)=0.0, e2(2)=1.0, e2(3)=0.0,
e3(1)=0.0, e3(2)=0.0, e3(3)=1.0,
x0(1)=1.0, x0(2)=0.0, e0(3)=1.0,
nx=64, ny=64, nz=64
/
Hi,
As I understand, there is a mistake in your input file for pp.x, for the input fileout, instead of "myplot.rho" write 'myplot_rho.cube', this file can be visualized using VESTA, please let me know if it worked out for you.
--
Best Wishes
Vipul Kumar Ambasta
Vipul Kumar Ambasta thanks for your answer. I have run it as you suggested. I obtained tmp.pp file as a output file. And i attached screenshot this file. Everything is ok? Can i use this file for VESTA ?
Vipul Kumar Ambasta actually i didnt see myplot_rho.cube as a output file after run it
Hi Merve,
Can you share the updated input file? Also, try with plot_num = 0, but I dont think that should help in the generation of .cube file, as it is not showing up now. Just to mention, visualization of .cube file has to be done using Vesta, other file tmp.pp can not be visualized using Vesta.
Please find the representative input file for Charge density calculation using pp.x module in QE. I hope it helps. Please let me know if it worked for you.
Here I used plot_num=0, but you can use plot_num=9, please let me know if this worked for you.
Happy to help.
--
Thanks & Regards
Vipul Kumar Ambasta
Vipul Kumar Ambasta thank you again. Actually i obtained output .cube file using this postproccessing as a following. But i upload this file in the VESTA. I get this image in the attachment. Do you comment for this failure?
&INPUTPP
outdir = "./outdir/"
prefix = "KGeCl3_scf_cal"
filplot = "file.cube"
plot_num = 0
/
&Plot
iflag = 3
output_format = 6
fileout = "myplot_rho.cube"
e1(1)=1.0, e1(2)=0.0, e1(3)=0.0,
e2(1)=0.0, e2(2)=1.0, e2(3)=0.0,
e3(1)=0.0, e3(2)=0.0, e3(3)=1.0,
x0(1)=0.0, y0(2)=0.0, z0(3)=0.0,
nx=64, ny=64, nz=64
Hi Merve,
Unfortunately, I cant comment on the error, but I would like to know about how the selection of parameters e1, e2, e3, x0, y0 and zo were done?
Vipul Kumar Ambasta so these parameters were adjusted for cubic symmetry. Maybe this vesta emage can be arise from these parameters. I am not sure
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