Thanks for reply,
First of all, I am new to this forum and I couldn't see reply until
searching with similar Topic :). Thanks for the reply.
Looks like I made lots of mistake!!!
Can anybody please give me the procedure to get bands structrue with some
example. so that I can follow it.
Thank yo
Dear All,
It would be very helpful if someone can inform me as how to convert or define a
crystal structure in the combination of ibrav = 0 and CELL_PARAMETERS in bhor
rather than the normally used combination of ibrav = 0 and CELL_PARAMETERS in
alat.
As I what to use phononpy for the calculat
Dear Ghadiyali Mohammed Kader,
alat is what you have defined as either the parameter A or the parameter
celldm(1) under the &system namelist. celldm(1) is in bohr and A is in
angstrom.
If you have celldm(1):
multiply the entries in CELL_PARAMETERS by celldm(1)
remove the parameter celldm(1) from
If anybody can give me the simplest example for silicon Energy band
dispersion ( for a single unit cell).
I couldn't find a manual on how to write a code for Quantum Espresso. I
followed some tutorial example and tried with it.
I may be completely wrong to do it.
Can anybody tell me or direct
If anybody can give me the simplest example for silicon Energy band
dispersion ( for a single unit cell).
I couldn't find a manual on how to write a code for Quantum Espresso. I
followed some tutorial example and tried with it.
I may be completely wrong to do it.
Can anybody tell me or direct
Which K_POINTS did you choose when you did your bands calculation with pw.x?
Andrew Supka
PhD Student - Science of Advanced Materials
Central Michigan University
On Sep 3, 2016 5:31 AM, "Santosh Chiniwar" wrote:
> If anybody can give me the simplest example for silicon Energy band
> dispersion
Dear Santosh,
Can you try to plot using plotband.x ?
It does the job properly, if you have problem of overlapping line using
in the bands calculation noroverlap= .true., you will also resolve that
problem
But can you try to use plotband.x ??
Il 03/09/2016 10:28, Santosh Chiniwar
Dear QE experts,
I am trying to calculate the Gibbs free energy of a NO2 gas molecule via
the following steps,
1) pw.x to "relax" a NO2 gas molecule in a cube box
2) pw.x to calculate the "scf" energy with the relaxed NO2 gas geometry,
using only 1 K-point at 0 0 0. (NO2_scf.in)
3) ph.x to
Dear QE experts,
plotproj.x needs input files and parameters which I do not know how to provide
them. Below is what it ask for
" This small program is used to select the band eigenvalues whose
! wavefunctions projected on atomic wavefunctions have projections larger
! than a given threshold.