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yet... if plotrho interpolates data in a crazy way it would be
better to see on what it depends...<br>
can you send me the "pp" file and the input to plotrho ? is the one
you posted earlier?<br>
regards,<br>
stefano<br>
<br>
On 02/16/2011 06:10 PM, Claudia Loyola wrote:
<blockquote
cite="mid:AANLkTindWUCEaPdX82SjA2k02Z=VF6PW8DXhyLJNLbMK@mail.gmail.com"
type="cite">
<pre wrap="">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 <a class="moz-txt-link-rfc2396E" href="mailto:degironc@sissa.it"><degironc@sissa.it></a>wrote:
</pre>
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<pre wrap=""> 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 <a class="moz-txt-link-rfc2396E" href="mailto:degironc@sissa.it"><degironc@sissa.it></a> <a class="moz-txt-link-rfc2396E" href="mailto:degironc@sissa.it"><degironc@sissa.it></a>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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