Thank you so much! I'll try that.
> On Dec 22, 2014, at 11:52, xiaochuan Ge <[email protected]> wrote: > > Dear Jing, > If you are able to compile a simple Fortran code, I believe the piece of code > in the attachment can be helpful. This is a small piece of code used by > myself to do some simple calculation with the .cube file. After compiling and > running the code, you should have the wavefunction or potential stored in > wfcv, you can add your own code afterwards to do the analysis you wish to. > Hope this helps. > > =================== > Dr. Xiaochuan Ge (Giovanni) > Center for Functional Nanomaterials > Brookhaven national laboratory > =================== > >> On 20 December 2014 at 11:43, Jing Wang <[email protected]> wrote: >> 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 <[email protected]> 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 <[email protected]> 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 <[email protected]>: >>>>> >>>>> 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 >>>>> > [email protected] >>>>> > 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 >>>>> [email protected] >>>>> http://pwscf.org/mailman/listinfo/pw_forum >>> >>> >>> -- >>> =================== >>> Dr. Xiaochuan Ge (Giovanni) >>> Center for Functional Nanomaterials >>> Brookhaven national laboratory >>> =================== >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum > > <cube_pp.f90> > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
