Hi Zahra,
Thank you for your attention.
I can't download the source of WanT code, I think there is a problem about it.
ops, links from the want webpage are still pointing to qe-forge (now
down). Temporarily, here is a working link
http://userportal.max-centre.eu/sites/default/files/repository/want-2.6.0-beta.tar_.gz
In addition to pw_export, I used iotk tool and I have plane wave coefficients
and eigenvalues in xml format. But I have the previous
problem. How the G vectors are generated and which of them are chosen and
finally the coefficients are written according them?
If I find the answer of this question, my problem will be solved.
basically, there are three (with even more variants) formats currently
working to read QE data,
- pw_export (obsolete, I'd say)
- qexml (obsolescent, still supported but probably not for too long)
- qexsd (ie, the new schema-compliant xml + fortran or hdf5
binaries; long term support at the moment)
libraries able to read all of them are available (qexpt.f90 and
qexml.f90, surely in want, also in qe; qexsd.F in yambo and in the next
release of want)
here is a link with the last (beta!) release of yambo including qexsd
http://userportal.max-centre.eu/sites/default/files/repository/yambo-MaX-R3.tar__1.gz
(have a look in yambo/interfaces/p2y)
concerning the info you need, ie the mapping between the G vectors used to
represent wfcs at a given kpt and the global G vector set (normally used
to represent the charge density) is as follows:
- pw_export:
files stored in $prefix.export/
mgrid contains the integer compoenets (reciprocal lattice units) of
the density G vectors
grid.x (x=1,... nk) contains a map (the index array) that, for
each wcf G points to the corresponding vector in the density
grid,
it also contains the actual (integer) components of the g
vectors (grid array)
these files are iotk binaries, which can be either read as done in want
or yambo by qexpt_* routines, or converted to xml and read by other
means
as you probably know, to convert these files to xml fmt it is enough to
type
iokt convert file.dat file.xml
the iotk executable is distributed with all the above mentioned codes
(want, qe, yambo, just look into ./bin/)
- qexml:
files store in $prefix.save/
G vectors corresponding to the density stored in gvectors.dat (g array)
while wfc G-vectors in
/K00001/gkvectors.dat (for the first k-point and so on)
(index array; a 3D grid array is also provided)
- qexsd:
files stored in $prefix.save/
density grid is read from file charge-density.dat, wfc grids from files
wfcXX.dat XX=1,nkpts
format is either fortran binary or hdf5, you need to use a library
(such as qexsd.F) to read the data
examples provided at the links above
Andrea
In previous posts, you had suggested using the qexml library. I found this
library in ~/QE/Modules, but I don't know how can use it.
Thanks again
Zahra
On Fri, Jul 6, 2018 at 4:05 PM, Andrea Ferretti <[email protected]>
wrote:
Dear Zahra,
the pw_export format is read eg in WanT (www.wannier-transport.org).
If you download any recent version, and grep for routine starting with
qexpt_ in want/src/wannier/*f90
you'll see how grids are read (in particular see ggrids.f90 and
wfc_data.f90)
Sources of the qexpt library (readin pw_export data) can be found in
want/src/baselib/qexpt.f90
hope it helps
Andrea
I used pw_export to obtain wavefunction. The coefficients of
wavefunctions in k-space were written in wfc.* files.
But I'm confused about grid.* files. In fact I want to find the G
vectors ( of grid.* files) that the wavefunction
coefficients are written corresponding them.
I will be very appreciated if any one can explain more about them.
-------------------------
Zahra
IPM, Tehran, Iran
--
Andrea Ferretti, PhD
S3 Center, Istituto Nanoscienze, CNR
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322; Skype: andrea_ferretti
URL: http://www.nano.cnr.it
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users mailing list
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--
Andrea Ferretti, PhD
S3 Center, Istituto Nanoscienze, CNR
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322; Skype: andrea_ferretti
URL: http://www.nano.cnr.it
_______________________________________________
users mailing list
[email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
