yet... if plotrho interpolates data in a crazy way it would be better to
see on what it depends...
can you send me the "pp" file and the input to plotrho ? is the one you
posted earlier?
regards,
stefano
On 02/16/2011 06:10 PM, Claudia Loyola wrote:
> Hello!
>
> I am sorry, I did not answer b
Hello!
I am sorry, I did not answer before!
well I saw the "pp" file (the *.charge in my case) and how it is a large
file I have to use a big command line for see what are the minimum an
maximum values for the elf calculation, and the range was from 0 to 1, so
they are right! :) . How said Giovann
I see...
how large is your calculation? if it is not too big, would you mind send
me (at my email) one set of input and output to have a look ?
stefano
On 02/15/2011 04:42 PM, Claudia Loyola wrote:
> Hello!
>
> yes, you are right if I define the vectors in function of "a" and I define
> alat=a ,
Hello!
yes, you are right if I define the vectors in function of "a" and I define
alat=a , but let me show you how I define the vectors in the scf input file:
&SYSTEM
ibrav = 0 ,
celldm(1) =1.0 ,
.
.
.
CELL_PARAMETERS (alat=1.0)
19.109476287 -0.014917030 0.00953
-9.542147268 16.55
Dear Claudia,
I may not remember correctly what the format adopted by pp.x to
define planes is... but i think it is Cartesian coordinates in unit of
alat (aka celldm(1)).
so when you write
e1(1) =38.218, e1(2)=0.0, e1(3) = 0.0,
e2(1) =0.0, e2(2)=33.108, e2(3) = 0.0,
this means
On Feb 14, 2011, at 18:57 , Claudia Loyola wrote:
> Well, this is one of the input file:
not very useful without the scf part
> filplot = 'Ba38_33_10.charge'
> filepp(1) = 'Ba38_33_10.charge'
this is the "pp" file: the one containing raw data to be
plotted
P.
---
Paolo Giannozzi, Dep
Dear all,
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
On Wed, 9 Feb 2011, Claudia Loyola wrote:
> first I obtained: [-0.2092:1.2504] ?and now [-0.1951:0.981], I ran the same
> 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
Hello,
First, thanks for your answers. I tried in another machine (with the same
version 4.2.1) and the result are different, but are still out of range,
first I obtained: [-0.2092:1.2504] and now [-0.1951:0.981], I ran the same
scf and elf input file, but in different machines.
The range is the
this is very strange because the elf code define it as
d = fac / rho%of_r(i,1)**(5d0/3d0) *
(kkin(i)-0.25d0*tbos(i)/rho%of_r(i,1))
elf (i) = 1.0d0 / (1.0d0 + d**2)
which is by definition 0 Dear Q-Espresso team,
>
> I have a problem with ELF calculation. Let me explain it, I cal
values
close to 0 not, as far (rather near) as I know.
Paolo Giannozzi* giannozz at democritos.it
*Tue Feb 8 20:43:44 CET 2011*
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On Feb 8, 2011, at 18:42 , Claudia Loyola wrote:
> the problem is that the ELF values are between -0.2092 and 1.2504
> for one case and for the others is like the same, and not between 0
> and 1 as the theory goes. I do not understand what I am doing wrong...
maybe nothing: there have been other
Dear Q-Espresso team,
I have a problem with ELF calculation. Let me explain it, I calculated the
ELF (electron localization function), for four different structures, in
different planes of the structure, and with Xcrysden I visualized them, the
problem is that the ELF values are between -0.2092 an
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