Hello!<div><br></div><div>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:</div><div><br></div><div><div>&SYSTEM</div>
<div> ibrav = 0 ,</div><div> celldm(1) =1.0 ,</div></div><div>.</div><div>.</div><div>.</div><div>CELL_PARAMETERS (alat=1.0)</div><div><div> 19.109476287 -0.014917030 0.000000953</div><div> -9.542147268 16.554932043 0.000000170</div>
<div> 0.000000706 0.000000344 14.136501037</div></div><div><br></div><div>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.</div>
<div><br></div><div>Thank you very much for your comments :)</div><div><br></div><div>regards,</div><div>Claudia Loyola</div><div><br></div><div><div><div class="gmail_quote">On Tue, Feb 15, 2011 at 2:01 AM, Stefano de Gironcoli <span dir="ltr"><<a href="mailto:degironc@sissa.it" target="_blank">degironc@sissa.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Claudia,<br>
I may not remember correctly what the format adopted by pp.x to<br>
define planes is... but i think it is Cartesian coordinates in unit of<br>
alat (aka celldm(1)).<br>
<br>
so when you write<br>
<div> e1(1) =38.218, e1(2)=0.0, e1(3) = 0.0,<br>
e2(1) =0.0, e2(2)=33.108, e2(3) = 0.0,<br>
</div>this means presumably 38 x 33 UNIT CELLS, sampled with 100x100 points<br>
(that is about 2-3 points in each unit cell). No surprise the FFT<br>
interpolation used gets confused.<br>
<br>
I think you should use more sensible values for e1(1) and e2(2)... what<br>
is your value of celldm(1)?<br>
<br>
At least this is my guess.<br>
<font color="#888888"><br>
stefano<br>
</font><div><br>
<br>
On 02/14/2011 06:57 PM, Claudia Loyola wrote:<br>
> Well, this is one of the input file:<br>
><br>
> &inputpp<br>
</div><div>> &plot<br>
> nfile = 1 ,<br>
> filepp(1) = 'Ba38_33_10.charge' ,<br>
> weight(1) = 1.0 ,<br>
> iflag = 2 ,<br>
> output_format = 3 ,<br>
> fileout = 'ba.rho38_33_10.xsf' ,<br>
> x0(1) =0.0, x0(2)=0.0, x0(3) = 10.602,<br>
> e1(1) =38.218, e1(2)=0.0, e1(3) = 0.0,<br>
> e2(1) =0.0, e2(2)=33.108, e2(3) = 0.0,<br>
> nx=100, ny=100<br>
> /<br>
<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>Claudia Loyola Canales<br>Postdoc in Computational Physics<br>Iowa State University<br>Iowa, USA<br>http://<a href="http://www.lpmd.cl/claudial" target="_blank">www.lpmd.cl/claudial</a><div>
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