| Re: How to calculate LaMnO3? ( No.1 )|
- Date: 2016/05/13 18:56
- Name: Joao Amaral <firstname.lastname@example.org>
- I would also be interested in the basis set (VPS, PAO) for La, and also Gd.
| Re: How to calculate LaMnO3? ( No.2 )|
- Date: 2016/05/15 11:03
- Name: T. Ozaki
One way is to generate those vps and pao by yourself.
We are also planning to develop those of lanthanoid elements,
while it may take some time.
| Re: How to calculate LaMnO3? ( No.3 )|
- Date: 2016/05/15 23:37
- Name: Hiroya <email@example.com>
Thank you for comments, and answers.
Indeed, making the basis set by my self
But, honestly, I'am new comer in openMX,
and I have no idea how to make
the basis set by my self.
Is there any guideline to make
the basis set by ourselves?
Thank you for your kinds helps again.
| Re: How to calculate LaMnO3? ( No.4 )|
- Date: 2016/05/17 21:19
- Name: T. Ozaki
A couple of guideline or prescriptions can be found in the manual of ADPACK.
Though generating a good pseudopotential may require a dozen experiences, I would say
that a good pseudopotential should fulfill the following conditions:
(1) good agreement of all logarithmic derivatives with those of all-electron calculation
(2) smooth shape of all semilocal potentials
(3) generation of a proper partial core correction charge of which magnitude is comparable to valence charge
(4) good agreement of band structures with those of all-electron calculations
(5) good agreement of structural properties with those of all-electron calculations
As well, the basis functions need to be variationally optimized for a set of trial systems.
In general, it will take a week to generate good pseudopotentials and basis functions for an element.
| Re: How to calculate LaMnO3? ( No.5 )|
- Date: 2016/05/17 23:12
- Name: hiroya <firstname.lastname@example.org>