I hope you have changed the "0" with the atom-number you want to emphasisze.
And: For a large cell with rather delocalized electrons it might be that
you have to enlarge the size parameter considerable. Try, just for fun,
0.2 --> 5.0 and check if you see anything.
PS: I assume, that x spagh
I used number 2 for line switch, the problem of my band structure is that
in line
0 1 0.2 # jatom, jtype, size of heavier plotting
when I change the jatom or jtype or size of heavior plotting, my band
structure doesnt have any change and remain same as defult and s, p, d, f
characters not be shown,
I used number 2 for line switch, the problem of my band structure is that
in line
0 1 0.2 # jatom, jtype, size of heavier plotting
when I change the jatom or jtype or size of heavior plotting, my band
structure doesnt have any change and remain same as defult and s, p, d, f
characters not be
Dear Prof. Laurence Marks,
Thank you very much for your reply. So at the end I would like to ask you
that in my cases :MVORD are less than 1%. So I have to choose lowest energy
case.
Thanking you and with regards,
Santu Baidya
On 23 November 2015 at 20:33, Laurence Marks
wrote:
> With tho
With those values of :MVORD you are "OK", it is self-consistent. As my
email said large percentage values are an indication of convergence to a
trap.
On Mon, Nov 23, 2015 at 8:26 AM, Santu Baidya
wrote:
> Dear Prof. Laurence Marks,
>
> Thank you very much for your suggestion. I just checked
Dear Prof. Laurence Marks,
Thank you very much for your suggestion. I just checked "grep :MVORD
". It gives
:MVORD NDM 150 L1 2.800091E-06 % 5.2649E-02 when started from
collinear ground state.
Same estimate "grep :MVORD " gives
:MVORD NDM 150 L1 1.028089E-05 % 1.3122E-01 when
Let me add one small thing to what Peter said. Be careful to check that you
truly have a converged density. It is possible for the scf iterations to
converge to a trap where the density (:DIS etc) is converged but the
orbital terms (:MVORD) are not self-consistent. I would estimate that for a
self-
Dear Prof. Blaha,
Thank you very much for you reply on this. Actually I did relax the
structure under GGA+U approximation. Then took two approaches. In one case
I did SCF calculation under GGA+U with relaxed structure and added SOC
afterthat. In other case I took relaxed structure and did GGA+
It is well know that GGA+U calculations can end up in different states
(see previous posts).
If you have used the same parameters, you should use the total energies
of the two calculations and the one with lower energy should be the
better one (but not necessarily the best !)
In any case, I
Dear Prof. Blaha and wien2k users,
I use wien2k version WIEN2k_14.1. Recently I did spin-orbit coupling
calculation under GGA+U+SOC approximation with two different approaches-
one starting from collinear ground state and another starting from scratch
(random wavefunction). Two approaches giv
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