[Pw_forum] Magnetism in carbon structures - technical issues

[Marcos Verissimo Alves]

Hi all,

Maybe this is off-topic, but... I want to perform some studies on
magnetism on carbon structures using pwscf. In the pdf file included with
the espresso package, regarding the generation of pseudopotentials (PSP
for short), it is mentioned that PSP for magnetic system must include
nonlinear core corrections (NLCC for laziness). My questions are:

1) Is this really mandatory for all magnetic systems? And in the
particular case of Carbon and Oxygen, would NLCC be mandatory, too?

2) Instead of nonlinear core corrections, could the 1s electrons be
included in Vanderbilt or RKKJ ultrasoft PSPs? Would the computational
cost be much larger in this case, as compared to NLCC? This study would
require up to about ~128 atoms, Oxygen included.

3) Would anyone have good USPPs for Carbon and Oxygen, using NLCC and
GGA-PBE - or be so kind as to send me an input file to generate them?
Troullier-Martins PSPs I can generate, but I don't know much (actually,
almost nothing) about USPP.

Thanks in advance,

Marcos


-- 
Dr. Marcos Verissimo Alves
Post-Doctoral Fellow - Condensed Matter and Statistical Physics Group
International Centre for Theoretical Physics
Strada Costiera, 11
Room 230, Main Building
Trieste, Italy - 34014
Telephone: +39 040 2240 357

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