 Re: How to calculate LaMnO3? ( No.1 ) |
- Date: 2016/05/13 18:56
- Name: Joao Amaral <jamaral@ua.pt>
- I would also be interested in the basis set (VPS, PAO) for La, and also Gd.
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| Re: How to calculate LaMnO3? ( No.2 ) |
- Date: 2016/05/15 11:03
- Name: T. Ozaki
- Hi,
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.
Regards,
TO
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| Re: How to calculate LaMnO3? ( No.3 ) |
- Date: 2016/05/15 23:37
- Name: Hiroya <hiroya.nakata.gt@kyocera.jp>
- Hi,
Thank you for comments, and answers.
Indeed, making the basis set by my self
looks attractive.
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.
Hiroya
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| Re: How to calculate LaMnO3? ( No.4 ) |
- Date: 2016/05/17 21:19
- Name: T. Ozaki
- Hi,
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.
Regards,
TO
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| Re: How to calculate LaMnO3? ( No.5 ) |
- Date: 2016/05/17 23:12
- Name: hiroya <hiroya.nakata.gt@kyocera.jp>
Thank you
Best,
Hiroya
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How to calculate LaMnO3?