SeqQuest Atom Libraries

SeqQuest
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Overview

SeqQuest requires pseudopotentials and Gaussian basis sets for every atom type in a given calculation. These pseudopotentials are not generated within Quest itself, and the Gaussian basis sets are atom- and potential-specific and must be provided. Quest accesses the pseudopotentials and associated basis sets it uses from atom files that have been previously generated, and collected into libraries. This page summarizes the availability of atom files for the various functionals available in the code.

One should not mix different functionals in the atom pseudopotential generation and SeqQuest calculations. If necessary, it is probably safe to use PBE atoms in PW91 calculations given the close correspondence of these two functionals, but we recommend simply keeping to PBE calculations.

The code uses non-local ("semi-local" in common physics jargon) norm-conserving pseudopotentials (not "ultra-soft" nor "separable" potentials), and all the pseudopotentials currently in the libraries are either of the Hamann type or the Troullier/Martins type. For each atom of a given pseudopotential and given DFT functional, a Gaussian basis set must be developed.

The building of the atom libraries represents a significant effort, both in generating viable transferable pseudopotentials, and in the art of developing effective Gaussian basis sets. The LDA atom library was developed by Peter Schultz at Sandia, but the PBE (and future functionals/pseudopotentials) atom development has been done in collaboration with the Bill Goddard group at Caltech. A number of students and post-docs have contributed to atom development including Hyon-Jee Lee, Robert (Smith) Nielsen, Mustafa Uludogan, and others. Authorship of the basis set is reflected in the internal documentation of each atom file, and please acknowledge their effort when using the atom files in any published calculations.

SeqQuest LDA Atom Library

1
H 		2
He
3
Li 		4
Be 		5
B 		6
C 		7
N 		8
O 		9
F 		10
Ne
11
Na 		12
Mg 		13
Al 		14
Si 		15
P 		16
S 		17
Cl 		18
Ar
19
K 		20
Ca 		21
Sc 		22
Ti 		23
V 		24
Cr 		25
Mn 		26
Fe 		27
Co 		28
Ni 		29
Cu 		30
Zn 		31
Ga 		32
Ge 		33
As 		34
Se 		35
Br 		36
Kr
37
Rb 		38
Sr 		39
Y 		40
Zr 		41
Nb 		42
Mo 		43
Tc 		44
Ru 		45
Rh 		46
Pd 		47
Ag 		48
Cd 		49
In 		50
Sn 		51
Sb 		52
Te 		53
I 		54
Xe
55
Cs 		56
Ba 		57
La 		72
Hf 		73
Ta 		74
W 		75
Re 		76
Os 		77
Ir 		78
Pt 		79
Au 		80
Hg 		81
Tl 		82
Pb 		83
Bi 		84
Po 		85
At 		86
Rn
87
Fr 		88
Ra 		89
Ac
Legend: 31
Ga 		Available atom 54
Xe 		No atom file

All LDA atom file (pseudopotential and associated basis sets) are developed by Peter A. Schultz (Sandia),

All LDA potentials are Hamann type norm-conserving pseudopotentials, except for N,C,O,F,Ni,Cu,Zn, and Ga(d10) which use the Troullier/Martins type, and use of these atom files should cite the appropriate reference.

Also, alkali atoms, alkaline earths, and several early transition metals atoms and early main group atoms incorporate the partial core correction:

Return to Top or LDA atoms or PBE atoms or AM05 atoms or BLYP atoms

SeqQuest PBE Atom Library (PW91 calculations should use these)

1
H 		2
He
3
Li 		4
Be 		5
B 		6
C 		7
N 		8
O 		9
F 		10
Ne
11
Na 		12
Mg 		13
Al 		14
Si 		15
P 		16
S 		17
Cl 		18
Ar
19
K 		20
Ca 		21
Sc 		22
Ti 		23
V 		24
Cr 		25
Mn 		26
Fe 		27
Co 		28
Ni 		29
Cu 		30
Zn 		31
Ga 		32
Ge 		33
As 		34
Se 		35
Br 		36
Kr
37
Rb 		38
Sr 		39
Y 		40
Zr 		41
Nb 		42
Mo 		43
Tc 		44
Ru 		45
Rh 		46
Pd 		47
Ag 		48
Cd 		49
In 		50
Sn 		51
Sb 		52
Te 		53
I 		54
Xe
55
Cs 		56
Ba 		57
La 		72
Hf 		73
Ta 		74
W 		75
Re 		76
Os 		77
Ir 		78
Pt 		79
Au 		80
Hg 		81
Tl 		82
Pb 		83
Bi 		84
Po 		85
At 		86
Rn
87
Fr 		88
Ra 		89
Ac
Legend: 26
Fe 		Available atom 54
Xe 		No atom file


Note: The only PW91 atoms created thus far are for Pt and Al. While it is usually not healthy to use a PP built with one functional (PBE) in calculations using a different functional (PW91), if you must use PW91, use a PBE (rather than an LDA) PP. We recommend simply sticking to PBE calculations.

Users should check internal documentation of atom files for basis author.

All PBE pseudopotentials (with the notable exceptions of Si and H) were generated using the Fritz-Haber Institute fhi98PP code:

and either employ the Hamann type of norm-conserving pseudopotential, or the Troullier/Martins type, For silicon and hydrogen pseudopotentials, P.A. Schultz used D.R Hamann's new method for generating pseudopotentials (especially developed to handle the pathologies that GGA functionals inject into pseudopotentials) that Don Hamann very generously provided: Also, alkali atoms, alkaline earths, and several early transition metals atoms and early main group atoms incorporate the partial core correction: Please check internal documentation of atom files, and cite the appropriate references in any publications.

Return to Top or LDA atoms or PBE atoms or AM05 atoms or BLYP atoms

SeqQuest AM05 Atom Library

1
H 		2
He
3
Li 		4
Be 		5
B 		6
C 		7
N 		8
O 		9
F 		10
Ne
11
Na 		12
Mg 		13
Al 		14
Si 		15
P 		16
S 		17
Cl 		18
Ar
19
K 		20
Ca 		21
Sc 		22
Ti 		23
V 		24
Cr 		25
Mn 		26
Fe 		27
Co 		28
Ni 		29
Cu 		30
Zn 		31
Ga 		32
Ge 		33
As 		34
Se 		35
Br 		36
Kr
37
Rb 		38
Sr 		39
Y 		40
Zr 		41
Nb 		42
Mo 		43
Tc 		44
Ru 		45
Rh 		46
Pd 		47
Ag 		48
Cd 		49
In 		50
Sn 		51
Sb 		52
Te 		53
I 		54
Xe
55
Cs 		56
Ba 		57
La 		72
Hf 		73
Ta 		74
W 		75
Re 		76
Os 		77
Ir 		78
Pt 		79
Au 		80
Hg 		81
Tl 		82
Pb 		83
Bi 		84
Po 		85
At 		86
Rn
87
Fr 		88
Ra 		89
Ac
Legend: 8
O 		Available atom 54
Xe 		No atom file

Users should check internal documentation of atom files for basis author.

All AM05 pseudopotentials are generated using the Fritz-Haber Institute fhi98PP code:

and either employ the Hamann type of norm-conserving pseudopotential, or the Troullier/Martins type, Also, alkali atoms, alkaline earths, and several early transition metals atoms and early main group atoms incorporate the partial core correction: Please check internal documentation of atom files, and cite the appropriate references in any publications.

Return to Top or LDA atoms or PBE atoms or BLYP atoms or BLYP atoms

SeqQuest BLYP Atom Library

1
H 		2
He
3
Li 		4
Be 		5
B 		6
C 		7
N 		8
O 		9
F 		10
Ne
11
Na 		12
Mg 		13
Al 		14
Si 		15
P 		16
S 		17
Cl 		18
Ar
19
K 		20
Ca 		21
Sc 		22
Ti 		23
V 		24
Cr 		25
Mn 		26
Fe 		27
Co 		28
Ni 		29
Cu 		30
Zn 		31
Ga 		32
Ge 		33
As 		34
Se 		35
Br 		36
Kr
37
Rb 		38
Sr 		39
Y 		40
Zr 		41
Nb 		42
Mo 		43
Tc 		44
Ru 		45
Rh 		46
Pd 		47
Ag 		48
Cd 		49
In 		50
Sn 		51
Sb 		52
Te 		53
I 		54
Xe
55
Cs 		56
Ba 		57
La 		72
Hf 		73
Ta 		74
W 		75
Re 		76
Os 		77
Ir 		78
Pt 		79
Au 		80
Hg 		81
Tl 		82
Pb 		83
Bi 		84
Po 		85
At 		86
Rn
87
Fr 		88
Ra 		89
Ac
Legend: 8
O 		Available atom 54
Xe 		No atom file

Users should check internal documentation of atom files for basis author.

All BLYP pseudopotentials are generated using the Fritz-Haber Institute fhi98PP code:

and either employ the Hamann type of norm-conserving pseudopotential, or the Troullier/Martins type, Also, alkali atoms, alkaline earths, and several early transition metals atoms and early main group atoms incorporate the partial core correction: Please check internal documentation of atom files, and cite the appropriate references in any publications.

Return to Top or LDA atoms or PBE atoms or AM05 atoms or BLYP atoms or Quest Home Page

Send questions and comments to: Peter Schultz at paschul@sandia.gov
Last updated: April 18, 2008