f of Ari P
Seitsonen
Sent: Monday, May 23, 2016 7:18:16 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] vc-relax doesn't seem to converged.
Dear Amir,
Did you check your geometry, for example visually (XCrysDen, VESTA,
...)? To me it looks as if there are some Si atoms missing in the
structu
: Monday, May 23, 2016 7:18:16 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] vc-relax doesn't seem to converged.
Dear Amir,
Did you check your geometry, for example visually (XCrysDen, VESTA,
...)? To me it looks as if there are some Si atoms missing in the
structure, and thus there are dangling
Dear Amir,
Did you check your geometry, for example visually (XCrysDen, VESTA,
...)? To me it looks as if there are some Si atoms missing in the
structure, and thus there are dangling bonds on oxygens. Was this your
purpose?
In principle you can later change your k point sampling in the
Dear all QE users and developers,
So far I have been doing scf calculations on one unit cell of a specific type
of zeolite (which is called SOD) and I have been getting some good results.
However, recently I wanted to extend my calculations on more than one unit cell
(2x1x1 for instance). The
