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 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 >> >> > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110216/52988fd0/attachment.htm
