I have calculated charge density using this postprocessing for materials with cubic symmetry. But I have obtain VESTA image using .cube output file. Any 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
Apparently, VESTA is not reading well the output of the post process. Indeed, it finds a Li atoms, in a unit cell of 1 Angstrom^3. So, I would first look at the output of the postprocess part before looking into VESTA.
Are you sure the post processing went well? Can you open the cube file with another visualisation programme?
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