FW: [CPMD-list] La Pseudopotential

[Axel Kohlmeyer]

On Thu, 9 Jun 2005, Dai Ling wrote:

dear dai ling,

support for pseudopotentials in UPF format in CPMD is limited
to norm-conserving numerical pseudopotentials without NLCC.
so the ultra-soft pp you have been using will not work.

however, binary or formatted uspps - as generated with the 
vanderbilt code - can be read in directly. so if using 
ultra-soft pseudopotentials is an option for you (i.e. you
just need to do plain MD), i can provide you with a set of
potentials for La, Mn, and O for whatever functional that
is supported by the uspp code. since the plane wave cutoff
requirements are substantially lower than with corresponding
semi-core norm-conserving pseudopotentials, you'd be able
to run a pretty large system or a significantly longer
trajectory. 

there is a catch: with the exception of the oxygen 
pseudopotential, those potentials have not been thoroughly 
tested, so you'd have to confirm their applicability first.

best regards,
	axel.

DL> Dear Abraham,
DL> 
DL> Thanks for you reply. I am trying to take a look of oxygen ion diffusion
DL> inside of LaMnO3 bulk.
DL> For the PP you mentioned in PWSCF library, I tried to download and run
DL> it. However, it looks like the format is not recognized by CPMD. I did a
DL> very simple test for O only, the input and output are as following:

-- 
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Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
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If you make something idiot-proof, the universe creates a better idiot.