Dear Mubeen,
The number of bands or nbnd represents the number of orbitals and its value
depends on the number of electrons. The number of electrons considered in a
particular pseudopotential file can be found from the SCF calculation.
Suppose in the SCF calculation output file there are 32
I made the required changes in the input file and set occupations as fixed.
kindly tell about nbnd
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Dear all;
I am doing Hubbard calculations on lithium niobate; specifically, I am
simulating the Nb antisite (that sits in a Li site) with charge state +5.
How do we simulate this situation in QE?
I have set tot_charge=5 and also set the initial occupations of the Nb d
orbitals to zero; however
Many thanks, Giuseppe. In fact I have downloaded the complete
sg15_oncv_upf_2020-02-06.tar.gz file, as I might need other pseudos with
spin-orbit
José C. Conesa
El 09/08/2020 a las 13:34, Giuseppe Mattioli escribió:
Dear José
You may try here, FR stands for "fully relativistic"
Dear José
You may try here, FR stands for "fully relativistic"
http://www.quantum-simulation.org/potentials/sg15_oncv/upf/
HTH
Giuseppe
Quoting José Carlos Conesa Cegarra :
Hi all,
Could anyone provide a norm-conserving pseudopotential for Pb which
has been computed including spinorbit
Hi all,
Could anyone provide a norm-conserving pseudopotential for Pb which has
been computed including spinorbit coupling?
--
José C. Conesa
Research Professor
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie, 2; Campus de Cantoblanco
28028 Madrid (Spain)
Telef. +34 915854766
First you need to specify what type of material you are interested. If its
a metal and there will be smearing it won't show any band gap.
For band gap put occupation as fixed and define nbnd in system namelist..
On Sun 9 Aug, 2020, 2:39 PM Mubeen Jamal,
wrote:
>
>
Dear QE user and experts,
AS per previous suggestions, I changed my ecutwfc to 50 and also conv_thr
10^-9 and also10^-11, but still the same convergence issue I am facing. I
am attaching the same with this mail. Please have a look. I myself tried
many attempts but not get success. Is there
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