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- From: Pascal Boulet <pascal.boulet@univ-provence.fr>
- To: forum@abinit.org
- Subject: [abinit-forum] Goedeker-Hutter-Tetter pseudopotential
- Date: Sun, 10 May 2009 17:33:36 +0200
Dear all,
I have two GHT pseudopotentials for C an H suitable for CPMD and I would like to "translate" them into ABINIT format. Does anyone know how to do it? I give the pseudo below.
Thank you in advance for your help,
Pascal
for H:
&ATOM
Z = 1.000000
ZV = 1.00000000000000000
XC = 1134 .666666667
TYPE = NORMCONSERVING GOEDECKER
&END
&INFO
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
> H SG_PBE_DCACP C6H6 CCSD(T) H2 CI
> Phys. Rev. B, 75, 205131 (2007)
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
&END
&POTENTIAL
GOEDECKER
4 LMAX
0.2000000000000000 RC
2 -4.178900438000000 0.7244633130000000 #C C1 C2
0.0000000000000000 0 H(s) no projector
0.0000000000000000 0 H(p) no projector
0.0000000000000000 0 H(d) no projector
2.472726741171555 1 4.9986697820673376E-005 H(f) 11 12 22
&END
for C:
&ATOM
Z = 6.000000
ZV = 4.00000000000000000
XC = 1134 .6666666667
TYPE = NORMCONSERVING GOEDECKER
&END
&INFO
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
> C SG_PBE_DCACP / C6H6 CCSD(T) H2 CI
> Phys. Rev. B, 75, 205131 (2007)
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
&END
&POTENTIAL
GOEDECKER
4 LMAX
0.338471240000000 RC
2 -8.80367397600000 1.33921085500000 #C C1 C2
0.302575747000000 1 9.62248665500000 H(s) 11 12 22
0.291506936000000 0 H(p) no projector
0.00000000000000D+000 0 H(d) no projector
2.840503122591976 1 -5.7944014197151077E-004 H(f) 11 12 22
&END
--
Dr. Pascal Boulet, Computational Chemist
University Aix-Marseille I
Laboratoire Chimie Provence, UMR6264
Centre Saint-Jerome, Bat. MADIREL
F-13397 MARSEILLE Cedex 20, France
Tel. +33 (0) 491 63 71 17 Fax. +33 (0) 491 63 71 11
courriel: pascal.boulet@univ-provence.fr
http://www.lc-provence.fr
http://allos.up.univ-mrs.fr/boulet
- [abinit-forum] Goedeker-Hutter-Tetter pseudopotential, Pascal Boulet, 05/10/2009
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