Dear Members, Would be thankful if somebody can have a look on
the problem. I want to apply U = 2 eV only on p-orbital of a particular atom. Kindly
have a look whether I have incorporated my need in the input file as
below or suggest correction. lda_plus_u = .true. Hubbard_U(2) = 2.
Dear users
For a cp run, how one can tune parameters such as emass , emass cutoff,
fnosep, fnoseh?
Kind regards
Ashkan Shekaari
Tell: +98 933 459 7122; +98 921 346 7384
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Dear Reza
Please add always your scientific affiliation beside your name to your
posts to this forum.
Regarding your question, a single Kohn-Sham orbital corresponds to
each eigenvalue. If you want to know the projection of the KS orbitals
on the lowdin atomic-centered basis set (i.e., the
Dear researchers
For BFGS relaxation of bilayer WS2..I have been using the following code...
&CONTROL
calculation = 'relax',
restart_mode = 'from_scratch',
outdir = 'D:\QuantumEspresso\Quantum ESPRESSO 64-bit
5.1.2-mpich2\WS2Bilayer\outdir',
prefix = 'WS2Bilayer',
Dear qe users
I have a cp calculation which has error : max number of iterations exceeded.
What does it mean?
Kind regards
Ashkan Shekaari
Tell: +98 933 459 7122; +98 921 346 7384
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