Hi users,
I would like to compute < \psi_n | U^\dagger H U | \psi_m>, where H is the
KS Hamiltonian, \psi_n, \psi_m are the KS orbitals, and U is some unitary
operator, by modifying the source code (not done separately through a
separate Python script, for example), and wanted to ask for some
I am trying to make use of the wfcdir setting, but it seems that it does
nothing. For example, the code below works fine but wavefunction files are
saved to the outdir and not the wfcdir. I saw a post from 2011 that wfcdir
was working back then, but does anyone know if it's been deprecated?
Best,
G-vectors are written to (but not read from) file "charge-density.dat"
(default) or "charge-density.hdf5" (if HDF5 is enabled), together with the
charge density. Note that it's not G-vectors that are written but Miller
indices: G=i*b1+j*b2+k*b3, with b1,b2,b3 primitive reciprocal lattice
vectors.
Dear Sir
I performed vc-relax using optb86-vDW (with revPBE PPs) for a monolayer
system using QE-6.5.
I obtained the lattice parameters in good agreement with the literature.
Now for band structure (phonon/electronic) calculations, I want to use PBE
as obtb86-vDW is giving poor band gap.
I am
Hello, could you please help me solve a problem? I want to know if QE can
calculate the dipole moment of a two-dimensional material of a unit cell, and
if so how can I do that?Is there a tutorial?
I am looking forward to your reply.
Best wishes.___
Since the new format in QE, I am unable to find out where G vectors are
written, they used to be in the gvectors.dat file, however I cant find them
anywhere now. How can they be read in the new format?
Help would be greatly appreciated.
Kind Regards,
Nevensky,
—
Lijepi pozdrav,
Neven Golenić
