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 > / > > _______________________________________________ > Pw_forum mailing listPw_forum at > pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing listPw_forum at > pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110216/81260be9/attachment.htm
