[Pw_forum] How to read the output of pp.x?
xiaochuan Ge
ustc.scgyer at gmail.com
Sat Dec 20 12:36:16 CET 2014
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 <ffyuyuzaoa at 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.giannozzi at uniud.it
> <javascript:_e(%7B%7D,'cvml','paolo.giannozzi at 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 at pwscf.org <javascript:_e(%7B%7D,'cvml','Pw_forum at 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
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>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
--
===================
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory
===================
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