On Wed, 2014-12-17 at 10:59 -0500, Jing Wang wrote: > I'm really confused about how can I read the local potential out > from the scf calculation. I used pp.x, plot_num=1 to extract the scf > potential of the the system, however I can't really understand the > output?
the "output" is not meant to be read by humans but by other codes. > Should it show the potential in cofficients of G-vectors? no, it is in real space, in the format explained here: http://www.quantum-espresso.org/wp-content/uploads/Doc//developer_man/developer_man.html#SECTION00080000000000000000 > Head of the output is like this: > 25 25 100 25 25 100 2 1 FFT maximum dimensions and grids (nr1x nr2x nr3x nr1 nr2 nr3), number of atoms, number of species > 4 4.64900000 0.00000000 4.00000000 > 0.00000000 0.00000000 0.00000000 ibrav, celldm(1-3) as given in scf input > 153.2912575334 4.0000000000 70.0000000000 1 Gmax in (2pi/a)^2 units, dual (ecutrho=dual*ecutwfc), cutoff (Ry) > 1 C 4.00 > 1 0.000000000 0.000000000 0.000000000 1 > 2 0.500000000 -0.288675135 0.000000000 1 atomic species and atomic positions. The plotted quantity in real space (array length nr1x*nr2x*nr3) follows Paolo > 3.248268856E+00 3.159870688E+00 2.515974539E+00 6.186557012E-01 > -2.154636042E+00 > -3.866568628E+00 -3.274420891E+00 -2.365272143E+00 -2.086628582E+00 > -1.945051309E+00 > -1.918992011E+00 -1.927145835E+00 -1.943940931E+00 -1.943940931E+00 > -1.927145835E+00 > -1.918992010E+00 -1.945051309E+00 -2.086628581E+00 -2.365272143E+00 > -3.274420890E+00 > -3.866568627E+00 -2.154636041E+00 6.186557014E-01 2.515974539E+00 > 3.159870688E+00 > 3.159870688E+00 3.159870688E+00 2.802339131E+00 1.452305376E+00 > -1.033031298E+00 > -3.409639826E+00 -3.654745566E+00 -2.575759384E+00 -2.021392120E+00 > -1.762140769E+00 > -1.637123367E+00 -1.599819700E+00 -1.588050229E+00 -1.591678304E+00 > -1.588050228E+00 > -1.599819700E+00 -1.637123366E+00 -1.762140768E+00 -2.021392119E+00 > -2.575759383E+00 > -3.654745566E+00 -3.409639826E+00 -1.033031298E+00 1.452305376E+00 > 2.802339131E+00 > 2.515974539E+00 2.794920980E+00 2.515974539E+00 1.452305376E+00 > -6.088327143E-01 > -2.976954364E+00 -3.787496708E+00 -2.827784418E+00 -2.048224903E+00 > -1.714196738E+00 > -1.488710208E+00 -1.380390580E+00 -1.313398615E+00 -1.296957599E+00 > -1.296957599E+00 > -1.313398615E+00 -1.380390580E+00 -1.488710208E+00 -1.714196738E+00 > -2.048224903E+00 > -2.827784418E+00 -3.787496708E+00 -2.976954363E+00 -6.088327142E-01 > 1.452305376E+00 > 6.186557014E-01 1.426203806E+00 1.426203806E+00 6.186557014E-01 > -1.033031298E+00 > -2.976954363E+00 -3.792558359E+00 -2.995197487E+00 -2.094921250E+00 > -1.698073457 > > > > Thanks. > > > Jing Wang > > Dept. of Physics > > Georgia Tech, GA, U.S.A > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum