[Pw_forum] How to read the output of pp.x?
Jing Wang
ffyuyuzaoa at gmail.com
Tue Dec 23 21:39:54 CET 2014
Thank you so much! I'll try that.
> On Dec 22, 2014, at 11:52, xiaochuan Ge <ustc.scgyer at gmail.com> 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 <ffyuyuzaoa at gmail.com> 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 <ustc.scgyer at 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 <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>:
>>>>>
>>>>> 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
>>>>> > 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 at 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 at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>
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