[Pw_forum] Wrong ELF values
Claudia Loyola
claudial.81 at gmail.com
Wed Feb 16 18:10:53 CET 2011
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 Giovanni, xcrysden interpolates the data, for
this reason, the values were out of range. Probably contour and
plotrho output_format
do the same.
Thanks for help me! :)
best regards,
Claudia Loyola
On Tue, Feb 15, 2011 at 10:16 AM, Stefano de Gironcoli <degironc at sissa.it>wrote:
> 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 , 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 0.000000953
> -9.542147268 16.554932043 0.000000170
> 0.000000706 0.000000344 14.136501037
>
> so in this case the vector basis are the real large in bohr, and the alat is
> 1.0 like celldm(1). Indeed, the value of the vectors for pp.x are in
> function of alat, but my alat is 1.0, so I can write directly in bohr the
> values of the planes that I take, in fact I take "two replicates" in each
> direction. I think this is correct too.
>
> Thank you very much for your comments :)
>
> regards,
> Claudia Loyola
>
> On Tue, Feb 15, 2011 at 2:01 AM, Stefano de Gironcoli <degironc at sissa.it> <degironc at sissa.it>wrote:
>
>
> 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 presumably 38 x 33 UNIT CELLS, sampled with 100x100 points
> (that is about 2-3 points in each unit cell). No surprise the FFT
> interpolation used gets confused.
>
> I think you should use more sensible values for e1(1) and e2(2)... what
> is your value of celldm(1)?
>
> At least this is my guess.
>
> stefano
>
>
> On 02/14/2011 06:57 PM, Claudia Loyola wrote:
>
> Well, this is one of the input file:
>
> &inputpp
> &plot
> 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,
> nx=100, ny=100
> /
>
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--
Claudia Loyola Canales
Postdoc in Computational Physics
Iowa State University
Iowa, USA
http://www.lpmd.cl/claudial
<http://www.lpmd.cl/claudial>http://www.lpmd.cl
http://cosmic.mse.iastate.edu/
http://www.gnm.cl
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