On Thu, Sep 17, 2020 at 3:36 PM Paolo Giannozzi wrote:
>
> Some time ago I wrote the attached piece of code that produces a simple
> readable output.
I excerpted some notes from
http://electron6.phys.utk.edu/phys250/modules/module%202/interpretation.htm,
as shown below:
The wave function has
Great, thank you!
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Great, thank you!
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Hello QE Users
Can someone guide me how to plot the Fermi surface in a special direction?
Any help would be appreciated.
Best regards
Mohaddeseh
--
-
Mohaddeseh Abbasnejad,
Assistant Professor of Physics,
Faculty of Physics,
Shahid Bahonar
Dear QE users,
I am using d3q code, embedded in QE for anharmonic phonon scattering
calculations with a 44 atom system. My university server has a limitation for
runtime to maximum 5 days if I use around 128 processors for the run. the
phonon calculations suggest that d3q will take a long
On Sat, Sep 19, 2020 at 11:54 AM Andrew Xu wrote:
Do you know if HDF5 format can also directly output wavefunctions in real
> space, or just in reciprocal space?
>
currently, just reciprocal space
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle
On Sat, Sep 19, 2020 at 12:40 PM Andrew Xu wrote:
In the eigenvectors coefficients, I'd like to clarify what each ordered
> pair represents.
>
Is each ordered pair one complex number with the real part in the first
> index, and imaginary part the second index?
>
yes
--
Paolo Giannozzi, Dip.
Dear users,
I ran a simple scf calculation (with pw2casino enabled) on silicon with
only the gamma point. Part of the output is excerpted below:
WAVE FUNCTION
-
Number of k-points
1
k-point # ; # of bands (up spin/down spin);k-point coords (au)
1 16 0
Dear users and/or Pietro,
Do you know if HDF5 format can also directly output wavefunctions in real
space, or just in reciprocal space?
Thanks!
Warm regards,
Andy
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users
On Fri, Sep 18, 2020 at 8:54 AM Andrew Xu wrote:
I know it encodes KS orbitals in real-space, but it's not human-readable.
>
humans don't read KS orbitals.
Alternatively, is there some program/option to turn it into a file with
> numbers in base 10?
>
there is a namelist variable "loctave"
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