FW: [CPMD-list] La Pseudopotential

[Axel Kohlmeyer]

>>> "RD" == Reinaldo Pis Diez <pis_diez at yahoo.com.ar> writes:

RD> Axel Kohlmeyer wrote:
>> 
>> 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.
>> 

RD> 	Dear Axel and cpmd list,

RD> 		I understand that only some preliminary test on known molecules 
RD> could provide an answer, but, is it safe to use psp without non linear 
RD> core corrections for d and f metals?

dear reinaldo,

please note, that i was only referring to 
pseudpotentials in the UPF format, as it is
used, e.g., by PWScf.

if you use pseudopotentials in the native CPMD format, 
or vanderbilt uspps in binary or formatted form, you can
certainly have and use NLCC with CPMD. whether you actually
_need_ NLCC depends very much on the element, and it 
usually does not hurt, you just have the extra effort.
so i agree, it is safer.

regards,
        axel.


RD> 		Regards,

RD> 						Reinaldo

	

	
		
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--

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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.