Thanks. Okay, let me make sure I understand that, so all the data shown in the file are potentials at nth position and I have to calculate the corresponding real space coordinate myself. Right? And I've actually got another relevant question for my situation: is it possible to convert fildv files made during ph.x calculation into human readable files like pw2casino does to the wavefunction in pw.x pw2casino <input> output precess?
Thanks. > On Dec 20, 2014, at 6:36, xiaochuan Ge <ustc.scg...@gmail.com> wrote: > > Nop, the first three columns are not coordinates. The coordinates are > implicitly given. you have the size of the cell, and the number of grids at > the first few lines, then you should be able to have a formula to calculate > the coordinate of the n-th data. > > >> On Saturday, December 20, 2014, Jing Wang <ffyuyuz...@gmail.com> wrote: >> Thanks for the very detailed explanation of the output file. I read the >> format explanation in the link you gave again and again and I still can't >> figure out what the five columns are. For example in the main part of the >> data file (shown as below), if the first three columns are the coordinates >> in the real r space with the unit in alat, then what are the left two >> columns recording? Which column is the potential? How does the datafile >> represent the Vscf(r) function in real space? >> ..... >> ..... >> 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 >> ..... >> ..... >> >> Thank you. >> >> Jing Wang >> Dept. of Physics, >> Georgia Tech, GA >> >> 2014-12-19 11:42 GMT-05:00 Paolo Giannozzi <paolo.gianno...@uniud.it>: >>> >>> 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 > > > -- > =================== > Dr. Xiaochuan Ge (Giovanni) > Center for Functional Nanomaterials > Brookhaven national laboratory > =================== > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
_______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
