[Pw_forum] Wrong ELF values
claudial.81 at gmail.com
Mon Feb 14 18:57:04 CET 2011
well I think that I am really missing something because I don't understand
what is the pp file that you mentioned. I am doing ELF in planes, so cube
file do not work here. I check the *.out file but with the xcrysden
output_format, I mean I have 3 files *.out, *.charge and *.xsf. In the *.out
file I have, of course, the same range that the visualization part (*.xsf).
When you told me about pp file, I really did not understand what you mean by
this, because I know that with the pp.x executable I can obtain 3 different
output_format files: contour.x (I made, and I obtained this range:
-0.173535, 0.879845, for plotting with contour.x executable), plotrho (I
made, and I obtained this range:-0.173535, 0.879845 for plotting with
plotrho.x executable) and finally XCRYSDEN.
I am sure that you do not mean pseudopotential file with pp file...
Well, this is one of the input file:
prefix = 'Ba-apt' ,
outdir = './restore' ,
filplot = 'Ba38_33_10.charge' ,
plot_num= 8 ,
nfile = 1 ,
filepp(1) = 'Ba38_33_10.charge' ,
weight(1) = 1.0 ,
iflag = 2 ,
output_format = 3 ,
fileout = 'ba.rho38_33_10.xsf' ,
x0(1) =0.0, x0(2)=0.0, x0(3) = 10.602,
e1(1) =38.218, e1(2)=0.0, e1(3) = 0.0,
e2(1) =0.0, e2(2)=33.108, e2(3) = 0.0,
So for the output_format I used: 1, 2, 3 and of course the fileout with
different names.. Whit this I obtain *.charge, output_format_file_name and
*.out (from pp.x).
Please I really want understand what I am doing wrong or what I'm not
understanding... :( if you can be more specific I really appreciate!! :D
Thanks in advance,
On Thu, Feb 10, 2011 at 1:55 AM, Giovanni La Penna <glapenna at iccom.cnr.it>wrote:
> On Wed, 9 Feb 2011, Claudia Loyola wrote:
>> first I obtained: [-0.2092:1.2504] and now [-0.1951:0.981], I ran the
>> scf and elf input file, but in different machines.
>> The range is the "thermometer" that shows xcrysden?, right? maybe I am
>> missing something... :(
> Please, check the data in the file (pp or cube), because
> the range provided by visualization packages is due to interpolations.
> Giovanni La Penna - National research council (Cnr)
> Institute for chemistry of organo-metallic compounds (Iccom)
> via Madonna del Piano 10,
> I-50019 Sesto Fiorentino, Firenze, Italy
> tel.: +39 055 522-5264, fax: +39 055 522-5203
> e-mail: glapenna at iccom.cnr.it - http://www.iccom.cnr.it/lapenna
> skype: giovannilapenna
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> Pw_forum at pwscf.org
Claudia Loyola Canales
Postdoc in Computational Physics
Iowa State University
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