5 PM
To: pascal.bou...@univ-amu.fr <mailto:pascal.bou...@univ-amu.fr>;
users@lists.quantum-espresso.org
<mailto:users@lists.quantum-espresso.org>
Subject: Re: [QE-users] Problem with SCF including spin-orbit coupling
Dear Pascal,
If the non-SOC calculation converged, try to replace
rg <mailto:users@lists.quantum-espresso.org>
> Subject: Re: [QE-users] Problem with SCF including spin-orbit coupling
>
> Dear Pascal,
>
> If the non-SOC calculation converged, try to replace sthe pseudos one
> by one with the relativistic ones - I know for example that the
&g
gt;;
> users@lists.quantum-espresso.org <mailto:users@lists.quantum-espresso.org>
> Subject: Re: [QE-users] Problem with SCF including spin-orbit coupling
>
> Dear Pascal,
>
> If the non-SOC calculation converged, try to replace sthe pseudos one
> by one with the relativist
-espresso.org
Subject: Re: [QE-users] Problem with SCF including spin-orbit coupling
Dear Pascal,
If the non-SOC calculation converged, try to replace sthe pseudos one
by one with the relativistic ones - I know for example that the
relativistic tungsten potential of the PS library had (has?) some
problems
n-scf calculation (calculation
='nscf') and you are restarting an other calculation
(restart_mode = 'restart'). Is this what you want?
Best,
Marko
From: users on behalf of
pboulet
Sent: Thursday, December 19, 2019 5:03:40 PM
To: Quantum Espresso users Forum
Subject: [
7;nscf') and you are restarting an other calculation (restart_mode =
> 'restart'). Is this what you want?
>
> Best,
> Marko
> From: users on behalf of pboulet
>
> Sent: Thursday, December 19, 2019 5:03:40 PM
> To: Quantum Espresso users Forum
> Subject
let
Sent: Thursday, December 19, 2019 5:03:40 PM
To: Quantum Espresso users Forum
Subject: [QE-users] Problem with SCF including spin-orbit coupling
Dear All,
I have some troubles with a SCF calculation using SOC (QE 6.1).
I have optimised a structure with non-SOC pseudopotentials and now I wa
Dear All,
I have some troubles with a SCF calculation using SOC (QE 6.1).
I have optimised a structure with non-SOC pseudopotentials and now I want to
perform a SCF calculation by including SOC to get the electronic band
structure. The problem is that the SCF diverges right away as you can see h
