******** WARNING AND DISCLAIMER *********
The following list is comprehensive of all the pseudopotentials provided in the present extended library package. In each case, the reported ECUT value has to be intended only as the MINIMAL plane-wave cut-off needed to get meaningful results. In case of non-linear core corrections (NLCC) the keyword NLCC must be included in the CPMD input file, section &ATOMS ... &END on the line where the PP is written. Example: *Mg_MT_HCTH_NLCC.psp KLEINMAN-BYLANDER NLCC LMAX=P LOC=S ...
A legend for the short-hand notations used to name the pseudopotentials is given at the bottom of the present file.
ELEMENT PP TYPE NAME USAGE REFERENCES
H LDA BHS H_BHS_LDA.psp LMAX=S LOC=S ECUT=25 Ry [1]
H LDA MT (Ballone) H_MT_LDA.psp LMAX=S LOC=S ECUT=25 Ry [2]
H BP MT (Boero) H_MT_BP.psp LMAX=S LOC=S ECUT=25 Ry [15]
H PW91 MT (Boero-Rousseau) H_MT_PW91.psp LMAX=S LOC=S ECUT=25 Ry
H BLYP MT (Boero) H_MT_BLYP.psp LMAX=S LOC=S ECUT=25 Ry [3]
H PBE MT (Rousseau) H_MT_PBE.psp LMAX=S LOC=S ECUT=25 Ry [4]
H revPBE MT (Boero) H_MT_revPBE.psp LMAX=S LOC=S ECUT=25 Ry
H HCTH MT (Boero) H_MT_HCTH.psp LMAX=S LOC=S ECUT=25 Ry [5]
H OLYP MT (Boero) H_MT_OLYP.psp LMAX=S LOC=S ECUT=25 Ry
H XLYP MT (Hutter) H_MT_XLYP.psp LMAX=S LOC=S ECUT=25 Ry
H LDA GTH (Goedecker) H_GTH_LDA.psp LMAX=S LOC=S ECUT=30 Ry [6]
H BLYP GTH (Goedecker) H_GTH_BLYP.psp LMAX=S LOC=S ECUT=30 Ry [6]
H PBE CVB (Giannozzi) H_CVB_PBE.psp LMAX=S LOC=S ECUT=20 Ry
H HCTH CVB H_CVB_HCTH.psp LMAX=S LOC=S ECUT=20 Ry
H BLYP CVB (Giannozzi) H_SPRIK_BLYP.psp LMAX=S LOC=S ECUT=20 Ry [7]
H PBE USPP-Vanderbilt (Ikeda) 001-H-gpbe-bm.uspp LMAX=S LOC=S ECUT=18 Ry
H BLYP USPP-Vanderbilt (Boero) H_blyp_ps.uspp LMAX=S LOC=S ECUT=18 Ry
H BLYP USPP-Vanderbilt(Ikeda-Boero)H_VDB_BLYP.psp LMAX=S LOC=S ECUT=18 Ry
H LDA (Giannozzi special use only) H_MT_PZ075-UPF.psp LMAX=S LOC=S ECUT=20 Ry [60]
H LDA (Giannozzi special use only) H_MT_PZ125-UPF.psp LMAX=S LOC=S ECUT=20 Ry [60]
H PBE (Boero special use only) H_MT_PBE075.psp LMAX=S LOC=S ECUT=20 Ry [61]
H PBE (Boero special use only) H-q1_GTH_PBE.psp LMAX=S LOC=S ECUT=40 Ry
He PBE GTH (Ikeda-Boero) He-q2_GTH_PBE.psp LMAX=S LOC=S ECUT=40 Ry
He revPBE GTH (Ikeda-Boero) He-q2_GTH_revPBE.psp LMAX=S LOC=S ECUT=40 Ry
He BLYP GTH (Ikeda-Boero) He-q2_GTH_BLYP.psp LMAX=S LOC=S ECUT=40 Ry
He HCTH GTH (Ikeda-Boero) He-q2_GTH_HCTH.psp LMAX=S LOC=S ECUT=40 Ry
Li LDA SGS Li_SGS_LDA.psp LMAX=S LOC=S ECUT=35 Ry [1]
Li LDA MT NLCC (Giannozzi) Li_MT_GIA_NLCC.psp LMAX=S LOC=S ECUT=35 Ry [8]
Li Becke Only NLCC (Rousseau) Li_MT_BONLY_NLCC.psp LMAX=S LOC=S ECUT=15 Ry [9]
Li BLYP MT NLCC (Boero-Oshikiri) Li_MT_BLYP_NLCC.psp LMAX=S LOC=S ECUT=35 Ry [10]
Li LDA GTH (Goedecker) Li_GTH_LDA.psp LMAX=S LOC=S ECUT=35 Ry [6]
Li PBE GTH (Krack) Li_GTH_PBE.psp LMAX=S LOC=S ECUT=35 Ry [9]
Li BLYP GTH (Krack) Li_GTH_BLYP.psp LMAX=S LOC=S ECUT=35 Ry [9]
Be LDA SGS Be_SGS_LDA.psp LMAX=P LOC=P ECUT=25 Ry [1]
Be LDA GTH (Goedecker) Be_GTH_LDA.psp LMAX=P LOC=P ECUT=30 Ry [6]
Be BLYP GTH (Goedecker) Be_GTH_BLYP.psp LMAX=P LOC=P ECUT=30 Ry [6]
B LDA SGS B_SGS_LDA.psp LMAX=P LOC=P ECUT=20 Ry [1]
B BP MT (Boero) B_MT_BP.psp LMAX=P LOC=P ECUT=25 Ry [11]
B PBE MT (Boero) B_MT_PBE.psp LMAX=P LOC=P ECUT=25 Ry [11]
B revPBE MT (Boero) B_MT_revPBE.psp LMAX=P LOC=P ECUT=25 Ry [11]
B BLYP MT (Boero) B_MT_BLYP.psp LMAX=P LOC=P ECUT=25 Ry [11]
B HCTH MT (Boero) B_MT_HCTH.psp LMAX=P LOC=P ECUT=25 Ry
B OLYP MT (Boero) B_MT_OLYP.psp LMAX=P LOC=P ECUT=25 Ry
B LDA GTH (Goedecker) B_GTH_LDA.psp LMAX=P LOC=P ECUT=30 Ry [6]
B BLYP GTH (Goedecker) B_GTH_BLYP.psp LMAX=P LOC=P ECUT=30 Ry [6]
C LDA SGS C_SGS_LDA.psp LMAX=P LOC=P ECUT=30 Ry [1]
C LDA MT (Giannozzi-Dal Corso) C_MT_GIA.psp LMAX=P LOC=P ECUT=35 Ry [12]
C BP MT (Giannozzi) C_MT_GIA_BP.psp LMAX=P LOC=P ECUT=35 Ry [13]
C BP MT (Boero) C_MT_BP.psp LMAX=P LOC=P ECUT=35 Ry
C BLYP MT (Giannozzi) C_MT_GIA_BLYP.psp LMAX=P LOC=P ECUT=35 Ry [15]
C BLYP MT "hard" (Boero) C_MT_BLYP_1.psp LMAX=P LOC=P ECUT=40 Ry
C BLYP MT "soft" (Boero) C_MT_BLYP_2.psp LMAX=P LOC=P ECUT=30 Ry
C PW91 MT (Boero) C_MT_PW91.psp LMAX=P LOC=P ECUT=40 Ry
C PBE MT (Boero) C_MT_PBE.psp LMAX=P LOC=P ECUT=40 Ry
C revPBE MT (Boero) C_MT_revPBE.psp LMAX=P LOC=P ECUT=40 Ry
C HCTH MT (Boero) C_MT_HCTH.psp LMAX=P LOC=P ECUT=40 Ry [5]
C OLYP MT (Boero) C_MT_OLYP.psp LMAX=P LOC=P ECUT=40 Ry
C XLYP MT (Boero) C_MT_XLYP.psp LMAX=P LOC=P ECUT=40 Ry
C LDA GTH (Goedecker) C_GTH_LDA.psp LMAX=P LOC=P ECUT=40 Ry [6]
C PBE GTH (Goedecker) C_GTH_PBE.psp LMAX=P LOC=P ECUT=40 Ry [6]
C BLYP GTH (Goedecker) C_GTH_BLYP.psp LMAX=P LOC=P ECUT=40 Ry [6]
C LDA MT-derived soft (Kunc) C_SOFT_Kunc_LDA.psp LMAX=P LOC=P ECUT=24 Ry [14]
C PBE USPP-Vanderbilt (Ikeda) 006-C-gpbe-bm.uspp LMAX=P LOC=P ECUT=24 Ry
C BLYP USPP-Vanderbilt (Boero) C_blyp_ps.uspp LMAX=P LOC=P ECUT=24 Ry
C BLYP USPP-Vanderbilt(Ikeda-Boero)C_VDB_BLYP.psp LMAX=P LOC=P ECUT=24 Ry
N LDA SGS N_SGS_LDA.psp LMAX=P LOC=P ECUT=40 Ry [1]
N LDA MT (Giannozzi) N_MT_GIA.psp LMAX=P LOC=P ECUT=40 Ry
N BP MT (Giannozzi) N_MT_BP.psp LMAX=P LOC=P ECUT=40 Ry
N BLYP MT (Raugei) N_MT_BLYP.psp LMAX=P LOC=P ECUT=40 Ry
N PBE MT (Boero) N_MT_PBE.psp LMAX=P LOC=P ECUT=40 Ry
N revPBE MT (Boero) N_MT_revPBE.psp LMAX=P LOC=P ECUT=40 Ry
N HCTH MT (Boero) N_MT_HCTH.psp LMAX=P LOC=P ECUT=40 Ry [38]
N OLYP MT (Boero) N_MT_OLYP.psp LMAX=P LOC=P ECUT=40 Ry
N LDA GTH (Goedecker) N_GTH_LDA.psp LMAX=P LOC=P ECUT=70 Ry [6]
N PBE GTH (Goedecker) N_GTH_PBE.psp LMAX=P LOC=P ECUT=70 Ry [6]
N BLYP GTH (Goedecker) N_GTH_BLYP.psp LMAX=P LOC=P ECUT=70 Ry [6]
N PBE USPP-Vanderbilt (Ikeda) 007-N-gpbe-bm.uspp LMAX=P LOC=P ECUT=30 Ry
N BLYP USPP-Vanderbilt (Boero) N_blyp_ps.uspp LMAX=P LOC=P ECUT=30 Ry
O LDA SGS O_SGS_LDA.psp LMAX=P LOC=P ECUT=70 Ry
O LDA MT (Giannozzi) O_MT_GIA.psp LMAX=P LOC=P ECUT=70 Ry
O LDA MT O_MT_LDA.psp LMAX=P LOC=P ECUT=70 Ry
O BLYP MT (Sprik-Giannozzi) O_SPRIK_BLYP.psp LMAX=P LOC=P ECUT=70 Ry [8]
O revPBE MT (Boero) O_MT_revPBE.psp LMAX=P LOC=P ECUT=70 Ry
O HCTH MT (Boero) O_MT_HCTH.psp LMAX=P LOC=P ECUT=70 Ry [5]
O PBE MT (Boero) O_MT_PBE.psp LMAX=P LOC=P ECUT=70 Ry
O BP MT (Hutter) O_MT_BP.psp LMAX=P LOC=P ECUT=70 Ry
O PW91 MT (Boero) O_MT_PW91.psp LMAX=P LOC=P ECUT=70 Ry
O OLYP MT (Boero) O_MT_OLYP.psp LMAX=P LOC=P ECUT=70 Ry
O XLYP MT (Hutter) O_MT_XLYP.psp LMAX=P LOC=P ECUT=70 Ry
O GGA MT (Boero) O_MT_GGA.psp LMAX=P LOC=P ECUT=70 Ry [36]
O LDA GTH (Goedecker) O_GTH_LDA.psp LMAX=P LOC=P ECUT=70 Ry [6]
O PBE GTH (Goedecker) O_GTH_PBE.psp LMAX=P LOC=P ECUT=70 Ry [6]
O BLYP GTH (Goedecker) O_GTH_BLYP.psp LMAX=P LOC=P ECUT=70 Ry [6]
O PBE USPP-Vanderbilt (Boero) 008-O-gpbe-bm.uspp LMAX=P LOC=P ECUT=40 Ry
O BLYP USPP-Vanderbilt (Boero) O_blyp_ps.uspp LMAX=P LOC=P ECUT=40 Ry
O BLYP USPP-Vanderbilt(Ikeda-Boero)O_VDB_BLYP.psp LMAX=P LOC=P ECUT=40 Ry
F LDA SGS F_SGS_LDA.psp LMAX=P LOC=P ECUT=60 Ry
F BLYP MT (Raugei) F_MT_BLYP.psp LMAX=P LOC=P ECUT=60 Ry
F BLYP MT (Boero-Grubmueller) F_MT_BLYP2.psp LMAX=D LOC=D ECUT=60 Ry
F HCTH MT (Boero-Grubmueller) F_MT_HCTH.psp LMAX=D LOC=D ECUT=60 Ry
F PBE MT (Boero-Grubmueller) F_MT_PBE.psp LMAX=D LOC=D ECUT=60 Ry
F OLYP MT (Boero ) F_MT_OLYP.psp LMAX=D LOC=D ECUT=60 Ry
F LDA GTH (Goedecker) F_GTH_LDA.psp LMAX=P LOC=P ECUT=60 Ry [6]
F BLYP GTH (Goedecker) F_GTH_BLYP.psp LMAX=P LOC=P ECUT=60 Ry [6]
Ne LDA SGS Ne_SGS_LDA.psp LMAX=P LOC=P ECUT=40 Ry
Na LDA SGS Na_SGS_LDA.psp LMAX=S LOC=S ECUT=50 Ry
Na LDA MT NLCC (Boero) Na_MT_NLCC.psp LMAX=S LOC=S ECUT=60 Ry
Na BLYP MT SEMI (Ramaniah) Na_SEMI_BLYP.psp LMAX=P LOC=S ECUT=80 Ry [24]
Na HCTH MT SEMI (Boero-Costanzo) Na_MT_HCTH_SEMI.psp LMAX=P LOC=S ECUT=80 Ry [41]
Na PBE MT SEMI (Boero) Na_MT_PBE_SEMI.psp LMAX=P LOC=S ECUT=80 Ry
Na XLYP MT SEMI (Boero) Na_MT_XLYP_SEMI.psp LMAX=P LOC=S ECUT=80 Ry
Na PW91 MT SEMI (Boero) Na_MT_PW91_SEMI.psp LMAX=P LOC=S ECUT=80 Ry
Na LDA GTH (Goedecker) Na_GTH_LDA.psp LMAX=S LOC=S ECUT=80 Ry [6]
Na BLYP GTH (Goedecker) Na_GTH_BLYP.psp LMAX=S LOC=S ECUT=80 Ry [6]
Na PBE Vanderbilt-USPP (Boero) Na_USPP_PBE.psp LMAX=S LOC=S ECUT=40 Ry ! Old VDB format !
Mg LDA SGS Mg_SGS_LDA.psp LMAX=S LOC=S ECUT=40 Ry
Mg LDA HCTH Mg_SGS_HCTH.psp LMAX=S LOC=S ECUT=40 Ry
Mg HCTH MT NLCC (Boero) Mg_MT_HCTH_NLCC.psp LMAX=P LOC=S ECUT=40 Ry [5]
Mg BP MT NLCC (Boero) Mg_MT_BP_NLCC.psp LMAX=P LOC=S ECUT=40 Ry
Mg BLYP MT NLCC (Boero) Mg_MT_BLYP_NLCC.psp LMAX=P LOC=S ECUT=40 Ry
Mg BLYP MT NLCC soft (Boero) Mg_MT_BLYP_NLCC2.psp LMAX=P LOC=S ECUT=40 Ry
Mg BP MT SEMI (Boero) Mg_MT_BP_SEMI.psp LMAX=P LOC=P ECUT=80 Ry
Mg PBE MT SEMI (Boero) Mg_MT_PBE_SEMI.psp LMAX=P LOC=P ECUT=80 Ry
Mg revPBE MT SEMI (Boero-Ikeda) Mg_MT_revPBE_SEMI.psp LMAX=P LOC=P ECUT=80 Ry
Mg BLYP MT SEMI (Boero) Mg_MT_BLYP_SEMI.psp LMAX=P LOC=P ECUT=80 Ry
Mg HCTH MT SEMI (Boero) Mg_MT_HCTH_SEMI.psp LMAX=P LOC=P ECUT=80 Ry [5]
Mg XLYP MT SEMI (Boero) Mg_MT_XLYP_NLCC.psp LMAX=P LOC=P ECUT=80 Ry
Mg PBE GTH SEMI (Ikeda) Mg_GTH_PBE_SEMI.psp LMAX=P LOC=P ECUT=80 Ry
Mg PBE MT NLCC (Celino) Mg_MT_PBE_NLCC_FHI.psp LMAX=S LOC=S ECUT=40 Ry
Mg LDA GTH (Goedecker) Mg_GTH_LDA.psp LMAX=S LOC=S ECUT=70 Ry [6]
Mg BLYP GTH (Goedecker) Mg_GTH_BLYP.psp LMAX=S LOC=S ECUT=70 Ry [6]
Mg PBE USPP-Vanderbilt (Boero) 012-Mg-gpbe-bm.uspp LMAX=S LOC=S ECUT=20 Ry
Mg BLYP USPP-Vanderbilt (Boero) 012-Mg-blyp-bm.uspp LMAX=S LOC=S ECUT=20 Ry
Al LDA SGS Al_SGS_LDA.psp LMAX=P LOC=S ECUT=60 Ry
Al BLYP MT (Giannozzi) Al_MT_GIA_BLYP.psp LMAX=D LOC=S ECUT=60 Ry [59]
Al BLYP MT NLCC (Giannozzi) Al_MT_GIA_BLYP_NLCC.psp LMAX=D LOC=S ECUT=60 Ry [59]
Al PW91 MT (Brazdova) Al_MT_PW91.psp LMAX=P LOC=S ECUT=80 Ry [36]
Al GGA MT (Boero) Al_MT_GGA.psp LMAX=P LOC=S ECUT=80 Ry
Al HCTH MT (Boero) Al_MT_HCTH.psp LMAX=P LOC=S ECUT=80 Ry
Al XLYP MT (Boero) Al_MT_XLYP.psp LMAX=P LOC=S ECUT=80 Ry
Al PBE MT (Seitsonen) Al_MT_PBE.psp LMAX=P LOC=S ECUT=80 Ry
Al revPBE MT (Boero-Ikeda) Al_MT_revPBE.psp LMAX=D LOC=D ECUT=80 Ry
Al LDA GTH (Goedecker) Al_GTH_LDA.psp LMAX=P LOC=P ECUT=80 Ry [6]
Al BLYP GTH (Goedecker) Al_GTH_BLYP.psp LMAX=P LOC=P ECUT=80 Ry [6]
Al PBE USPP-Vanderbilt (Ikeda) 013-Al-gpbe-ike.uspp LMAX=P LOC=P ECUT=40 Ry
Al BLYP USPP-Vanderbilt (Boero) Al_blyp_ps.uspp LMAX=P LOC=P ECUT=40 Ry
Si LDA SGS Si_SGS_LDA.psp LMAX=P LOC=P ECUT=16 Ry [16]
Si PW CVB (Pasquarello-DalCorso) Si_CVB_PW.psp LMAX=D LOC=D ECUT=16 Ry [44]
Si LDA MT Si_MT_LDA.psp LMAX=D LOC=D ECUT=16 Ry [17]
Si BP MT Si_MT_BP.psp LMAX=D LOC=D ECUT=16 Ry [18]
Si BLYP MT (Boero-Ikeda) Si_MT_BLYP.psp LMAX=D LOC=D ECUT=16 Ry
Si PBE MT (Boero) Si_MT_PBE.psp LMAX=D LOC=D ECUT=16 Ry [19]
Si revPBE MT (Boero-Ikeda) Si_MT_revPBE.psp LMAX=D LOC=D ECUT=16 Ry
Si HCTH MT (Ikeda-Boero) Si_MT_HCTH.psp LMAX=D LOC=D ECUT=16 Ry
Si OLYP MT (Boero) Si_MT_OLYP.psp LMAX=D LOC=D ECUT=16 Ry
Si XLYP MT (Boero) Si_MT_XLYP.psp LMAX=D LOC=D ECUT=16 Ry
P LDA SGS P_SGS_LDA.psp LMAX=D LOC=S ECUT=40 Ry
P LDA MT (Trout) P_MT_LDA.psp LMAX=D LOC=S ECUT=40 Ry
P BLYP MT (Boero) P_MT_BLYP.psp LMAX=D LOC=S ECUT=40 Ry
P BLYP MT (Giannozzi) P_MT_GIA_BLYP.psp LMAX=D LOC=S ECUT=40 Ry
P PBE MT (Boero) P_MT_PBE.psp LMAX=D LOC=S ECUT=40 Ry
P revPBE MT (Boero) P_MT_revPBE.psp LMAX=D LOC=S ECUT=40 Ry
P HCTH MT (Sprik) P_MT_SPR_HCTH.psp LMAX=D LOC=S ECUT=40 Ry [20]
P OLYP MT (Boero) P_MT_OLYP.psp LMAX=D LOC=S ECUT=40 Ry
P XLYP MT (Boero) P_MT_XLYP.psp LMAX=D LOC=S ECUT=40 Ry
P LDA GTH (Goedecker) P_GTH_LDA.psp LMAX=P LOC=P ECUT=50 Ry [6]
P BLYP GTH (Goedecker) P_GTH_BLYP.psp LMAX=P LOC=P ECUT=50 Ry [6]
P PBE USPP-Vanderbilt (Boero) 015-P-gpbe-bm.uspp LMAX=P LOC=P ECUT=20 Ry
P BLYP USPP-Vanderbilt (Boero) 015-P-blyp-bm.uspp LMAX=P LOC=P ECUT=20 Ry
S LDA SGS S_SGS_LDA.psp LMAX=D LOC=D ECUT=35 Ry
S BP MT (Boero) S_MT_BP.psp LMAX=D LOC=D ECUT=35 Ry
S BLYP MT (Rousseau) S_MT_BLYP.psp LMAX=D LOC=D ECUT=35 Ry [4]
S PBE MT (Rousseau) S_MT_PBE.psp LMAX=D LOC=D ECUT=35 Ry
S revPBE MT (Boero) S_MT_revPBE.psp LMAX=D LOC=D ECUT=35 Ry
S HCTH MT (Ikeda) S_MT_HCTH.psp LMAX=D LOC=D ECUT=35 Ry
S OLYP MT (Boero-Ikeda) S_MT_OLYP.psp LMAX=D LOC=D ECUT=35 Ry
S LDA GTH (Rousseau) S_GTH_LDA.psp LMAX=P LOC=P ECUT=40 Ry
S PBE GTH (Rousseau) S_GTH_PBE.psp LMAX=P LOC=P ECUT=40 Ry
S PBE USPP-Vanderbilt(Ikeda-Boero) S_VDB_PBE.psp LMAX=P LOC=P ECUT=20 Ry
Cl LDA SGS Cl_SGS_LDA.psp LMAX=P LOC=P ECUT=40 Ry
Cl LDA MT (Ballone) Cl_MT_LDA.psp LMAX=P LOC=P ECUT=35 Ry [3]
Cl BP MT (Ballone) Cl_MT_BP.psp LMAX=P LOC=P ECUT=35 Ry
Cl BLYP MT (Boero) Cl_MT_BLYP.psp LMAX=D LOC=D ECUT=35 Ry [3]
Cl PBE MT (Boero) Cl_MT_PBE.psp LMAX=D LOC=D ECUT=35 Ry
Cl revPBE MT (Boero) Cl_MT_revPBE.psp LMAX=D LOC=D ECUT=35 Ry
Cl HCTH MT (Boero) Cl_MT_HCTH.psp LMAX=D LOC=D ECUT=35 Ry
Cl OLYP MT (Boero) Cl_MT_OLYP.psp LMAX=D LOC=D ECUT=35 Ry
Cl LDA GTH (Goedecker) Cl_GTH_LDA.psp LMAX=P LOC=P ECUT=50 Ry
Cl BLYP GTH (Goedecker) Cl_GTH_BLYP.psp LMAX=P LOC=P ECUT=50 Ry
Cl PBE USPP-Vanderbilt (Ikeda) 017-Cl-gpbe-ike.uspp LMAX=P LOC=P ECUT=24 Ry
Cl BLYP USPP-Vanderbilt (Boero) Cl_blyp_ps.uspp LMAX=P LOC=P ECUT=24 Ry
Ar LDA SGS Ar_SGS_LDA.psp LMAX=P LOC=P ECUT=35 Ry
Ar BLYP MT (Boero-Ikeda) Ar_MT_BLYP.psp LMAX=P LOC=P ECUT=35 Ry
Ar PBE MT (Boero) Ar_MT_PBE.psp LMAX=P LOC=P ECUT=35 Ry
Ar revPBE MT (Silvestrelli) Ar_MT_revPBE.psp LMAX=P LOC=P ECUT=35 Ry
Ar HCTH (Boero-Silvestrelli) Ar_MT_HCTH.psp LMAX=P LOC=P ECUT=35 Ry
K BLYP MT SEMI (Ramaniah-Boero) K_MT_BLYP_SEMI.psp LMAX=D LOC=D ECUT=80 Ry [25]
K HCTH MT SEMI (Boero-Ikeda) K_MT_HCTH_SEMI.psp LMAX=D LOC=D ECUT=80 Ry [40]
K PBE MT SEMI (Boero-Ikeda) K_MT_PBE_SEMI.psp LMAX=D LOC=D ECUT=80 Ry
K BP MT SEMI (Boero-Ikeda) K_MT_BP_SEMI.psp LMAX=D LOC=D ECUT=80 Ry
K XLYP MT SEMI (Boero) K_MT_XLYP_SEMI.psp LMAX=D LOC=D ECUT=80 Ry
K PW91 MT SEMI (Boero) K_MT_PW91_SEMI.psp LMAX=D LOC=D ECUT=80 Ry
K PBE GTH (Ikeda) K_GTH_PBE.psp LMAX=P LOC=P ECUT=70 Ry
K HCTH GTH (Ikeda) K_GTH_HCTH.psp LMAX=P LOC=P ECUT=70 Ry
K BLYP USPP-Vanderbilt (Boero) 019-K-blyp-bm.uspp LMAX=P LOC=P ECUT=20 Ry
Ca BLYP MT SEMI (Giannozzi) Ca_SEMI_BLYP_GIA.psp LMAX=D LOC=S ECUT=80 Ry
Ca BLYP MT SEMI (Boero) Ca_MT_BLYP_SEMI.psp LMAX=D LOC=S ECUT=80 Ry
Ca PW91 MT SEMI (Boero) Ca_MT_PW91_SEMI.psp LMAX=D LOC=S ECUT=80 Ry
Ca PBE MT SEMI (Boero) Ca_MT_PBE_SEMI.psp LMAX=D LOC=S ECUT=80 Ry
Ca HCTH MT SEMI (Ikeda) Ca_MT_HCTH_SEMI.psp LMAX=D LOC=S ECUT=80 Ry
Sc PBE GTH (Boero-Ikeda) Sc_GTH_PBE.psp LMAX=D LOC=D ECUT=80 Ry
Ti LDA MT NLCC (Ballone) Ti_MT_LDA_NLCC.psp LMAX=D LOC=S SKIP=P ECUT=40 Ry [3]
Ti PBE MT NLCC (Boero) Ti_MT_PBE_NLCC.psp LMAX=D LOC=S SKIP=P ECUT=40 Ry [3]
Ti BLYP MT NLCC (Boero) Ti_MT_BLYP_NLCC.psp LMAX=D LOC=S SKIP=P ECUT=40 Ry [3]
Ti HCTH MT NLCC (Boero) Ti_MT_BLYP_NLCC.psp LMAX=D LOC=S SKIP=P ECUT=40 Ry
Ti OLYP MT NLCC (Boero) Ti_MT_OLYP_NLCC.psp LMAX=D LOC=S SKIP=P ECUT=40 Ry
Ti BP GTH (Krack) Ti_GTH_BP.psp LMAX=D LOC=D ECUT=80 Ry [54]
Ti PBE GTH (Krack) Ti_GTH_PBE.psp LMAX=D LOC=D ECUT=80 Ry [54]
Ti BLYP GTH (Krack) Ti_GTH_BLYP.psp LMAX=D LOC=D ECUT=80 Ry [54]
V BLYP MT NLCC (Boero) V_MT_BLYP_NLCC.psp LMAX=D LOC=S SKIP=P ECUT=40 Ry
V BLYP MT NLCC (Giannozzi) V_MT_GIA_BLYP_NLCC.psp LMAX=D LOC=S ECUT=40 Ry
V PBE MT NLCC (Boero-Oshikiri) V_MT_PBE_NLCC.psp LMAX=D LOC=S ECUT=40 Ry [57]
V BLYP MT SEMI (Boero-Odelius) V_MT_SEMI_BLYP.psp LMAX=D LOC=D ECUT=80 Ry [21]
V HCTH MT SEMI (Boero) V_MT_SEMI_HCTH.psp LMAX=D LOC=D ECUT=80 Ry
V OLYP MT SEMI (Boero) V_MT_SEMI_OLYP.psp LMAX=D LOC=D ECUT=80 Ry
V PBE MT SEMI (Boero-Oshikiri) V_MT_SEMI_PBE.psp LMAX=D LOC=D ECUT=80 Ry
V GGA MT SEMI (Brazdova) V_MT_GGA_SEMI.psp LMAX=D LOC=D ECUT=80 Ry [36]
Cr PBE MT SEMI (Boero) Cr_MT_PBE_SEMI.psp LMAX=D LOC=D ECUT=90 Ry
Cr BLYP MT SEMI (Boero) Cr_MT_BLYP_SEMI.psp LMAX=D LOC=D ECUT=90 Ry
Cr HCTH MT SEMI (Boero) Cr_MT_HCTH_SEMI.psp LMAX=D LOC=D ECUT=90 Ry
Cr OLYP MT SEMI (Boero) Cr_MT_OLYP_SEMI.psp LMAX=D LOC=D ECUT=90 Ry
Cr PBE GTH (Ikeda) Cr_GTH_PBE.psp LMAX=D LOC=D ECUT=90 Ry
Cr PBE USPP-Vanderbilt (Boero) 024-Cr-gpbe-bm.uspp LMAX=D LOC=D ECUT=50 Ry
Mn PBE MT NLCC (Ardevol-Rovira) Mn_MT_PBE_NLCC.psp LMAX=D LOC=S ECUT=60 Ry
Mn BLYP MT NLCC (Ardevol-Boero) Mn_MT_BLYP_NLCC.psp LMAX=D LOC=S SKIP=P ECUT=60 Ry
Mn HCTH MT NLCC (Ardevol-Boero) Mn_MT_HCTH_NLCC.psp LMAX=D LOC=S SKIP=P ECUT=60 Ry
Mn BLYP MT SEMI Mn_MT_SEMI_BLYP.psp LMAX=D LOC=D or S ECUT=80 Ry
Fe LDA MT (Ballone) Fe_MT_LDA.psp LMAX=D LOC=S ECUT=70 Ry [22]
Fe BP MT NLCC (Ballone-Rovira) Fe_MT_BP_NLCC.psp LMAX=D LOC=S ECUT=70 Ry [22]
Fe PBE MT NLCC (Boero-Rovira) Fe_MT_PBE_NLCC.psp LMAX=D LOC=S ECUT=70 Ry [39]
Fe revPBE MT SEMI (Ikeda) Fe_MT_revPBE_SEMI.psp LMAX=D LOC=S ECUT=90 Ry
Fe BLYP MT NLCC (Massobrio) Fe_MT_BLYP_NLCC.psp LMAX=D LOC=S SKIP=P ECUT=80 Ry [23]
Fe HCTH MT NLCC (Boero-Rovira) Fe_MT_HCTH_NLCC.psp LMAX=D LOC=S SKIP=P ECUT=80 Ry
Fe BP GTH (Rousseau) Fe_GTH_BP.psp LMAX=D LOC=S ECUT=80 Ry
Fe PBE GTH (Ikeda) Fe_GTH_PBE.psp LMAX=D LOC=S ECUT=80 Ry
Fe BLYP GTH (Krack) Fe_GTH_BLYP_SEMI.psp LMAX=D LOC=S ECUT=80 Ry [54]
Fe PBE USPP-Vanderbilt (Ikeda-Boero)Fe_VDB_PBE_SEMI.psp LMAX=D LOC=S ECUT=40 Ry
Co BP MT NLCC (Ballone) Co_MT_BP_NLCC.psp LMAX=D LOC=S SKIP=P ECUT=80 Ry [42]
Co BLYP MT NLCC (Boero-Ballone) Co_MT_BLYP_NLCC.psp LMAX=D LOC=S SKIP=P ECUT=80 Ry
Co BLYP MT SEMI (Giannozzi) Co_MT_GIA_BLYP_SEMI.psp LMAX=D LOC=S ECUT=90 Ry
Co PBE MT NLCC (Boero-Rovira) Co_MT_PBE_NLCC.psp LMAX=D LOC=S SKIP=P ECUT=80 Ry
Co HCTH MT NLCC (Boero-Rovira) Co_MT_HCTH_NLCC.psp LMAX=D LOC=S SKIP=P ECUT=80 Ry
Co PBE GTH (Krack) Co_GTH_PBE_SEMI.psp LMAX=D LOC=S ECUT=90 Ry
Co BLYP GTH (Krack) Co_GTH_BLYP_SEMI.psp LMAX=D LOC=S ECUT=90 Ry
Ni BLYP MT NLCC (Weiss) Ni_MT_BLYP_NLCC.psp LMAX=D LOC=S (or P) ECUT=80 Ry
Ni PW91 MT NLCC (Boero-Weiss) Ni_MT_PW91_NLCC.psp LMAX=D LOC=S (or P) ECUT=80 Ry
Ni PBE MT NLCC (Boero-Weiss) Ni_MT_BLYP_NLCC.psp LMAX=D LOC=S (or P) ECUT=80 Ry
Ni HCTH MT NLCC (Boero-Weiss) Ni_MT_BLYP_NLCC.psp LMAX=D LOC=S (or P) ECUT=80 Ry
Ni PBE GTH SEMI (Krack) Ni_GTH_PBE_SEMI.psp LMAX=D LOC=S (or P) ECUT=80 Ry
Ni BLYP GTH SEMI (Krack) Ni_GTH_BLYP_SEMI.psp LMAX=D LOC=S (or P) ECUT=80 Ry
Cu BP MT NLCC (Ballone) Cu_MT_BP_NLCC.psp LMAX=D LOC=S SKIP=P ECUT=70 Ry
Cu BLYP MT NLCC (Boero-Massobrio) Cu_MT_BLYP_NLCC.psp LMAX=D LOC=S ECUT=70 Ry [34]
Cu PW91 MT NLCC (Boero-Oda) Cu_MT_BLYP_NLCC.psp LMAX=D LOC=S ECUT=70 Ry
Cu OLYP MT NLCC (Boero) Cu_MT_OLYP_NLCC.psp LMAX=D LOC=S ECUT=70 Ry
Cu LDA MT SEMI (Kohlmeyer) Cu_MT_LDA_SEMI.psp LMAX=D LOC=S ECUT=80 Ry
Cu PW91 MT SEMI (Kohlmeyer) Cu_MT_PW91_SEMI.psp LMAX=D LOC=S ECUT=80 Ry
Cu BP MT SEMI (Kohlmeyer) Cu_MT_BP_SEMI.psp LMAX=D LOC=S ECUT=80 Ry
Cu PBE MT SEMI (Kohlmeyer) Cu_MT_PBE_SEMI.psp LMAX=D LOC=S ECUT=80 Ry
Cu PBE MT SEMI (MPI-Polymerforsch.) Cu_MT_PBE_SEMI_2.08.psp LMAX=D LOC=S ECUT=80 Ry [51]
Cu revPBE MT SEMI (Kohlmeyer) Cu_MT_revPBE_SEMI.psp LMAX=D LOC=S ECUT=80 Ry
Cu BLYP MT SEMI (Kohlmeyer) Cu_MT_BLYP_SEMI.psp LMAX=D LOC=S ECUT=80 Ry [43]
Cu HCTH MT SEMI (Kohlmeyer) Cu_MT_HCTH_SEMI.psp LMAX=D LOC=S ECUT=80 Ry [43]
Cu PBE GTH (Goedecker-Rousseau) Cu_GTH_PBE.psp LMAX=D LOC=S ECUT=80 Ry
Cu BLYP GTH (Goedecker-Rousseau) Cu_GTH_BLYP.psp LMAX=D LOC=S ECUT=80 Ry
Zn LDA SGS Zn_SGS_LDA.psp LMAX=D LOC=S ECUT=70 Ry
Zn LDA MT SEMI (Kohlmeyer) Zn_MT_LDA_SEMI.psp LMAX=D LOC=S ECUT=80 Ry
Zn BP MT SEMI (Kohlmeyer) Zn_MT_BP_SEMI.psp LMAX=D LOC=S ECUT=80 Ry
Zn PW91 MT SEMI (Kohlmeyer) Zn_MT_PW91_SEMI.psp LMAX=D LOC=S ECUT=80 Ry
Zn PBE MT SEMI (Kohlmeyer) Zn_MT_PBE_SEMI.psp LMAX=D LOC=S ECUT=80 Ry
Zn revPBE MT SEMI (Kohlmeyer) Zn_MT_revPBE_SEMI.psp LMAX=D LOC=S ECUT=80 Ry
Zn BLYP MT SEMI (Kohlmeyer) Zn_MT_BLYP_SEMI.psp LMAX=D LOC=S ECUT=80 Ry [43]
Zn HCTH MT SEMI (Kohlmeyer) Zn_MT_HCTH_SEMI.psp LMAX=D LOC=S ECUT=80 Ry [43]
Zn PBE GTH (Krack-Ikeda-Boero) Zn-q12_GTH_PBE.psp LMAX=D LOC=D ECUT=90 Ry
Ga LDA SGS Ga_SGS_LDA.psp LMAX=D LOC=S ECUT=40 Ry
Ga BP MT NLCC (Boero) Ga_MT_BP_NLCC.psp LMAX=D LOC=S ECUT=40 Ry
Ga BLYP MT (Giannozzi) Ga_MT_GIA_BLYP.psp LMAX=D LOC=S ECUT=40 Ry [35]
Ga BLYP MT NLCC (Giannozzi) Ga_MT_GIA_BLYP_NLCC.psp LMAX=D LOC=S ECUT=40 Ry [35]
Ga LDA GTH (Goedecker) Ga_GTH_LDA.psp LMAX=D LOC=P (or D) ECUT=50 Ry
Ga PBE GTH (Krack) Ga_GTH_PBE.psp LMAX=D LOC=P (or D) ECUT=50 Ry
Ga BLYP GTH (Krack) Ga_GTH_BLYP.psp LMAX=D LOC=P (or D) ECUT=50 Ry
Ge LDA SGS Ge_SGS_LDA.psp LMAX=D LOC=D ECUT=20 Ry
Ge PW CVB (Pasquarello-DalCorso) Ge_CVB_PW.psp LMAX=D LOC=D ECUT=20 Ry [44]
Ge PBE MT (Boero-Oshiyama) Ge_MT_PBE.psp LMAX=P LOC=P ECUT=20 Ry
Ge PBE MT NLCC (Boero-Oshiyama) Ge_MT_PBE_NLCC.psp LMAX=D LOC=D ECUT=20 Ry
Ge PBE MT (Boero-Bouzid) Ge_MT_PBEd.psp LMAX=D LOC=D ECUT=40 Ry
Ge BLYP MT (Vuillumier-Massobrio) Ge-MT-BLYP.psp LMAX=P LOC=P ECUT=20 Ry [49]
Ge BLYP MT (Boero-Bouzid) Ge_MT_BLYPd.psp LMAX=D LOC=D ECUT=40 Ry
Ge PBE GTH (Goedecker) Ge_GTH_PBE.psp LMAX=D LOC=D ECUT=40 Ry
Ge BLYP GTH (Krack) Ge_GTH_BLYP.psp LMAX=D LOC=D ECUT=40 Ry
As LDA SGS As_SGS_LDA.psp LMAX=D LOC=S ECUT=35 Ry [54]
As BLYP MT (Giannozzi) As_MT_GIA_BLYP.psp LMAX=D LOC=S ECUT=35 Ry [35]
As PBE MT (Boero-Massobrio) As_MT_PBE.psp LMAX=D LOC=D ECUT=35 Ry
As PBE GTH (Krack) As_GTH_PBE.psp LMAX=D LOC=D ECUT=40 Ry [54]
As BLYP GTH (Krack) As_GTH_BLYP.psp LMAX=D LOC=D ECUT=40 Ry [54]
Se LDA SGS Se_SGS_LDA.psp LMAX=D LOC=D ECUT=20 Ry [29]
Se PW CVB (Pasquarello-DalCorso) Se_CVB_PW.psp LMAX=D LOC=D ECUT=20 Ry [44]
Se LDA MT (Boero) Se_MT_LDA.psp LMAX=D LOC=D ECUT=20 Ry
Se OBE MT (Boero-Bouzid) Se_MT_PBE.psp LMAX=D LOC=D ECUT=20 Ry
Se BLYP MT (Boero) Se_MT_BLYP.psp LMAX=D LOC=D ECUT=20 Ry
Se BLYP MT (Vuillumier-Massobrio) Se_MT_BLYP2.psp LMAX=P LOC=P ECUT=20 Ry [49]
Se HCTH MT (Boero) Se_MT_HCTH.psp LMAX=D LOC=D ECUT=20 Ry
Se PBE GTH (Goedecker) Se_GTH_PBE.psp LMAX=D LOC=D ECUT=20 Ry
Se BLYP GTH (Boero-Ikeda) Se-q6_GTH_BLYP.psp LMAX=D LOC=D ECUT=20 Ry
Br LDA SGS Br_SGS_LDA.psp LMAX=P LOC=P ECUT=70 Ry
Br BLYP MT (Sprik-Ikeda) Br_MT_BLYP.psp LMAX=D LOC=D ECUT=70 Ry [27]
Br PBE MT (Ikeda) Br_MT_PBE.psp LMAX=D LOC=D ECUT=70 Ry [27]
Br revPBE MT (Ikeda) Br_MT_revPBE.psp LMAX=D LOC=D ECUT=70 Ry
Br HCTH MT (Boero-Ikeda) Br_MT_HCTH.psp LMAX=D LOC=D ECUT=70 Ry
Br OLYP MT (Boero-Ikeda) Br_MT_OLYP.psp LMAX=D LOC=D ECUT=70 Ry
Br XLYP MT (Boero-Ikeda) Br_MT_XLYP.psp LMAX=D LOC=D ECUT=70 Ry
Br BLYP GTH (Krack) Br_GTH_BLYP.psp LMAX=D LOC=D ECUT=70 Ry
Rb PBE GTH SEMI (Ikeda) Rb_GTH_PBE_SEMI.psp LMAX=D LOC=D ECUT=80 Ry [55]
Rb BLYP GTH SEMI (Ikeda) Rb_GTH_BLYP_SEMI.psp LMAX=D LOC=D ECUT=80 Ry [55]
Rb HCTH GTH SEMI (Ikeda) Rb_GTH_HCTH_SEMI.psp LMAX=D LOC=D ECUT=80 Ry [55]
Y PBE MT NLCC (Boero-Oshikiri) Y_MT_PBE_NLCC.psp LMAX=D LOC=S SKIP=P ECUT=70 Ry [57]
Y BLYP MT NLCC (Boero-Oshikiri) Y_MT_BLYP_NLCC.psp LMAX=D LOC=S SKIP=P ECUT=70 Ry [56]
Y BLYP MT SEMI (Boero-Oshikiri) Y_MT_BLYP_SEMI.psp LMAX=D LOC=D ECUT=80 Ry [56]
Y HCTH MT SEMI (Boero-Ikeda) Y_MT_HCTH_SEMI.psp LMAX=D LOC=D ECUT=80 Ry [32]
Y PBE MT SEMI (Boero) Y_MT_PBE_SEMI.psp LMAX=D LOC=D ECUT=80 Ry
Y PW91 MT SEMI (Boero) Y_MT_PW91_SEMI.psp LMAX=D LOC=D ECUT=80 Ry
Y XLYP MT SEMI (Boero) Y_MT_XLYP_SEMI.psp LMAX=D LOC=D ECUT=80 Ry
Zr BLYP SEMI (Giannozzi) Zr_SEMI_GIA.psp LMAX=D LOC=D ECUT=70 Ry [26]
Zr BLYP SEMI (Boero-Giannozzi) Zr_SEMI_BLYP.psp LMAX=D LOC=D ECUT=70 Ry
Zr PBE SEMI (Boero) Zr_MT_SEMI_PBE.psp LMAX=D LOC=D ECUT=70 Ry
Zr HCTH SEMI (Boero-Ikeda) Zr_MT_HCTH_SEMI.psp LMAX=D LOC=D ECUT=70 Ry
Zr PBE USPP-Vanderbilt (Boero) 040-Zr-gpbe-bm.uspp LMAX=D LOC=D ECUT=35 Ry
Mo BP MT SEMI (Hutter) Mo_MT_BP_SEMI.psp LMAX=D LOC=D ECUT=70 Ry
Mo PBE MT SEMI (Boero) Mo_MT_PBE_SEMI.psp LMAX=D LOC=D ECUT=70 Ry
Mo BLYP MT SEMI (Boero) Mo_MT_BLYP_SEMI.psp LMAX=D LOC=D ECUT=70 Ry
Mo HCTH MT SEMI (Boero) Mo_MT_HCTH_SEMI.psp LMAX=D LOC=D ECUT=70 Ry
Mo PBE GTH (Goedecker-Rousseau) Mo_GTH_PBE.psp LMAX=D LOC=D ECUT=90 Ry
Mo BLYP GTH (Boero-Ikeda)) Mo-q14_GTH_BLYP.psp LMAX=D LOC=D ECUT=90 Ry
Rh BLYP MT NLCC (Boero-Pichierri) Rh_MT_BLYP_NLCC.psp LMAX=D LOC=S ECUT=70 Ry
Rh BLYP MT SEMI (Boero-Pichierri) Rh_MT_BLYP_SEMI.psp LMAX=D LOC=D ECUT=90 Ry
Rh PBE MT NLCC (Boero-Pichierri) Rh_MT_PBE_NLCC.psp LMAX=D LOC=S ECUT=70 Ry
Rh HCTH MT NLCC (Boero-Pichierri) Rh_MT_HCTH_NLCC.psp LMAX=D LOC=S ECUT=70 Ry
Rh OLYP MT NLCC (Boero-Pichierri) Rh_MT_OLYP_NLCC.psp LMAX=D LOC=S ECUT=70 Ry
Pd BLYP MT NLCC (Boero-Ikeda) Pd_MT_BLYP_NLCC.psp LMAX=D LOC=S ECUT=100 Ry [46]
Pd PBE GTH SEMI (Krack) Pd_GTH_PBE.psp LMAX=D LOC=D ECUT=80 Ry [54]
Pd BLYP GTH SEMI (Krack) Pd_GTH_BLYP.psp LMAX=D LOC=D ECUT=80 Ry [54]
Ag BLYP MT SEMI (Pagliai) Ag_SEMI_BLYP.psp LMAX=D LOC=D ECUT=80 Ry [53]
Cd LDA SGS Cd_SGS_LDA.psp LMAX=D LOC=S ECUT=50 Ry [28]
Cd LDA HSC NLCC (Dal Corso) Cd_HSC_LDA_NLCC.psp LMAX=D LOC=S ECUT=24 Ry [28]
Cd LDA MT NLCC (Boero) Cd_MT_LDA_NLCC.psp LMAX=D LOC=P ECUT=24 Ry
Cd BLYP MT NLCC (Boero) Cd_MT_BLYP_NLCC.psp LMAX=D LOC=P ECUT=24 Ry
Cd HCTH MT NLCC (Boero) Cd_MT_HCTH_NLCC.psp LMAX=D LOC=P ECUT=24 Ry
Cd LDA CVB (Dal Corso) Cd_CVB_LDA.psp LMAX=P LOC=P ECUT=24 Ry [28]
Cd PBE GTH (Krack) Cd_GTH_PBE.psp LMAX=D LOC=D ECUT=90 Ry
In LDA SGS In_SGS_LDA.psp LMAX=D LOC=P ECUT=80 Ry
In BLYP MT NLCC (Boero-Oshikiri) In_MT_BLYP_NLCC.psp LMAX=D LOC=P ECUT=80 Ry [33]
In PBE MT NLCC (Boero-Oshikiri) In_MT_PBE_NLCC.psp LMAX=D LOC=P ECUT=80 Ry
In BLYP GTH (Boero-Ikeda) In-q13_GTH_BLYP.psp LMAX=F LOC=F ECUT=90 Ry
Sn BLYP MT NLCC (Boero-Oshikiri) Sn_MT_BLYP_NLCC.psp LMAX=D LOC=P ECUT=80 Ry
Sb LDA SGS Sb_SGS_LDA.psp LMAX=P LOC=P ECUT=50 Ry
Sb PBE GTH (Krack) Sb_GTH_PBE.psp LMAX=D LOC=S ECUT=40 Ry
Sb PBE MT (Boero-Bouzid) Sb_MT_PBE.psp LMAX=D LOC=P ECUT=40 Ry
Sb BLYP MT (Boero-Massobrio) Sb_MT_BLYP.psp LMAX=D LOC=P ECUT=40 Ry
Sb HCTH MT (Boero-Massobrio) Sb_MT_HCTH.psp LMAX=D LOC=P ECUT=40 Ry
Te LDA SGS Te_SGS_LDA.psp LMAX=D LOC=P ECUT=24 Ry [28]
Te PBE MT (Akola-Jones) Te_MT_PBE.psp LMAX=D LOC=D ECUT=40 Ry [50]
Te PBESol MT (Akola-Jones) Te_MT_PBESol.psp LMAX=D LOC=D ECUT=40 Ry [50]
Te BLYP MT (Boero-Micoulaut) Te_MT_BLYP.psp LMAX=D LOC=P ECUT=40 Ry
Te HCTH MT (Boero-Micoulaut) Te_MT_HCTH.psp LMAX=D LOC=P ECUT=40 Ry
Te BLYP GTH (Boero-Krack) Te_GTH_BLYP.psp LMAX=D LOC=D ECUT=40 Ry
I LDA SGS I_SGS_LDA.psp LMAX=D LOC=P ECUT=35 Ry
I PBE MT (Boero) I_MT_PBE.psp LMAX=P LOC=P ECUT=50 Ry
I BLYP MT (Boero) I_MT_BLYP.psp LMAX=P LOC=P ECUT=50 Ry
I PBE GTH (Ikeda-Boero) I_GTH_PBE.psp LMAX=D LOC=D ECUT=50 Ry
I BLYP GTH (Ikeda-Boero) I_GTH_BLYP.psp LMAX=D LOC=D ECUT=50 Ry
Xe LDA SGS Xe_SGS_LDA.psp LMAX=D LOC=P ECUT=35 Ry
Cs BLYP MT (Giannozzi) Cs_MT_GIA_BLYP_NLCC.psp LMAX=D LOC=P ECUT=50 Ry [8]
Cs BLYP MT SEMI (Giannozzi) Cs_MT_GIA_BLYP_SEMI.psp LMAX=D LOC=S ECUT=80 Ry [8]
Cs PBE GTH (Ikeda-Krack) Cs_GTH_PBE_SEMI.psp LMAX=F LOC=S ECUT=80 Ry [55]
Cs revPBE GTH (Ikeda) Cs_GTH_revPBE_SEMI.psp LMAX=D LOC=S ECUT=80 Ry
Cs BLYP GTH (Ikeda) Cs_GTH_BLYP_SEMI.psp LMAX=D LOC=S ECUT=80 Ry [55]
Cs HCTH GTH (Krack-Ikeda) Cs_GTH_HCTH_SEMI.psp LMAX=D LOC=S ECUT=80 Ry [55]
Ba BLYP MT NLCC (Boero) Ba_MT_BLYP_NLCC.psp LMAX=P LOC=S ECUT=50 Ry
Ba BLYP MT SEMI (Boero) Ba_MT_BLYP_SEMI.psp LMAX=P LOC=P ECUT=80 Ry
La PBE MT SEMI (Ikeda-Boero) La_MT_PBE_SEMI.psp LMAX=F LOC=D ECUT=90 Ry
La BLYP MT SEMI (Ikeda-Boero) La_MT_BLYP_SEMI.psp LMAX=F LOC=D ECUT=90 Ry
La HCTH MT SEMI (Ikeda-Boero) La_MT_HCTH_SEMI.psp LMAX=F LOC=D ECUT=90 Ry [32]
La PW91 MT SEMI (Boero) La_MT_PW91_SEMI.psp LMAX=F LOC=D ECUT=90 Ry
La XLYP MT SEMI (Boero) La_MT_PW91_SEMI.psp LMAX=F LOC=D ECUT=90 Ry
La PBE USPP-Vanderbilt (Ikeda) 057-La-gpbe-ike.uspp LMAX=D LOC=D ECUT=50 Ry
Ce PBE GTH (Boero-Ikeda) Ce-q12_GTH_PBE.psp LMAX=F LOC=S ECUT=80 Ry
Ce BLYP GTH (Boero-Ikeda) Ce-q12_GTH_BLYP.psp LMAX=F LOC=S ECUT=80 Ry
Ce HCTH GTH (Boero-Ikeda) Ce-q12_GTH_HCTH.psp LMAX=F LOC=S ECUT=80 Ry
Gd PBE GTH Ikeda-Boero) Gd_GTH_PBE.psp LMAX=F LOC=S ECUT=80 Ry
Gd BLYP GTH (Ikeda-Boero) Gd_GTH_BLYP.psp LMAX=F LOC=S ECUT=80 Ry
Tb BLYP GTH (Ikeda-Boero) Tb_BLYP_GTH.psp LMAX=F LOC=S ECUT=80 Ry
Hf PBE MT (Boero-Shiraishi) Hf_MT_PBE.psp LMAX=D LOC=S ECUT=70 Ry [37]
Hf BLYP MT (Boero-Shiraishi) Hf_MT_BLYP.psp LMAX=D LOC=S ECUT=70 Ry
Hf OLYP MT (Boero-Shiraishi) Hf_MT_OLYP.psp LMAX=D LOC=S ECUT=70 Ry
Hf HCTH MT (Boero) Hf_MT_HCTH.psp LMAX=D LOC=S ECUT=70 Ry
Hf XLYP MT (Boero) Hf_MT_XLYP.psp LMAX=D LOC=S ECUT=70 Ry
Ta BLYP MT (Boero-Ramaniah) Ta_MT_BLYP.psp LMAX=D LOC=S ECUT=40 Ry [30]
W LDA BHS (Baroni-Bungaro) W_BHS_LDA.psp LMAX=D LOC=P ECUT=28 Ry [31]
W BLYP MT NLCC (Oshikiri) W_MT_BLYP_NLCC.psp LMAX=D LOC=S ECUT=70 Ry
W BLYP GTH (Boero-Ikeda) W-q6-GTH_BLYP.psp LMAX=D LOC=D ECUT=90 Ry
W BLYP GTH (Boero-Ikeda) W-q14-GTH_BLYP.psp LMAX=D LOC=D ECUT=90 Ry
Re PBE GTH q7 Re-q7_GTH_PBE.psp LMAX=D LOC=D ECUT=90 Ry
Re PBE GTH q15 Re-q15_GTH_PBE.psp LMAX=D LOC=D ECUT=90 Ry
Re BLYP GTH q7 Re-q7_GTH_PBE.psp LMAX=D LOC=D ECUT=90 Ry
Re BLYP GTH q15 Re-q15_GTH_PBE.psp LMAX=D LOC=D ECUT=90 Ry
Pt BP MT SEMI (Giannozzi) Pt_MT_GIA_BP_SEMI.psp LMAX=D LOC=D ECUT=80 Ry [47]
Pt BLYP MT SEMI (Giannozzi) Pt_MT_GIA_BLYP_SEMI.psp LMAX=D LOC=D ECUT=80 Ry [48]
Pt PBE MT SEMI (Boero) Pt_MT_PBE_SEMI.psp LMAX=D LOC=D ECUT=80 Ry
Pt HCTH MT SEMI (Boero) Pt_MT_HCTH_SEMI.psp LMAX=D LOC=D ECUT=80 Ry
Pt PBE GTH SEMI (Krack) Pt_GTH_PBE.psp LMAX=D LOC=D ECUT=80 Ry
Au BP MT NLCC (Rousseau) Au_MT_BP_NLCC.psp LMAX=D LOC=P ECUT=90 Ry
Au BLYP MT NLCC (Boero-Rojas) Au_MT_BLYP_NLCC.psp LMAX=D LOC=P ECUT=90 Ry
Au LDA GTH (Goedecker-Koizumi) Au_GTH_LDA.psp LMAX=D LOC=P ECUT=90 Ry [6]
Au BP GTH (Goedecker) Au_GTH_BP.psp LMAX=F LOC=F ECUT=90 Ry [6]
Au PBE GTH (Goedecker) Au_GTH_PBE.psp LMAX=F LOC=F ECUT=90 Ry
Au PBE GTH (Rousseau) Au_GTH_PBE-new.psp LMAX=F LOC=F ECUT=90 Ry
Au BLYP GTH (Goedecker) Au_GTH_BLYP.psp LMAX=D LOC=P ECUT=90 Ry
Au PBE-q11 GTH (Ikeda-Koizumi) Au-q11_GTH_PBE.psp LMAX=D LOC=P ECUT=90 Ry
Au PBE-q19 GTH (Ikeda) Au-q19_GTH_PBE.psp LMAX=D LOC=P ECUT=90 Ry
Au BLYP-q11 (Ikeda-Boero-Koizumi) Au-q11_GTH_BLYP.psp LMAX=D LOC=P ECUT=90 Ry
Au BLYP-q19 (Ikeda-Boero-Koizumi) Au-q19_GTH_BLYP.psp LMAX=D LOC=P ECUT=90 Ry
Au PBE USPP-Vanderbilt (Ikeda-Boero)Au_VDB_PBE.psp LMAX=F LOC=F ECUT=30 Ry
Hg LDA SEMI (Boero-Gygi) Hg_MT_LDA_SEMI.psp LMAX=D LOC=S ECUT=80 Ry [52]
Hg PBE SEMI (Boero-Gygi) Hg_MT_PBE_SEMI.psp LMAX=D LOC=S ECUT=80 Ry [52]
Hg BLYP SEMI (Boero-Gygi) Hg_MT_BLYP_SEMI.psp LMAX=D LOC=S ECUT=80 Ry [52]
Hg BLYP SEMI (Boero-Gygi) Hg_MT_HCTH_SEMI.psp LMAX=D LOC=S ECUT=80 Ry [52]
Pb PBE MT NLCC (Boero-Ikeda) Pb_MT_PBE_NLCC.psp LMAX=P LOC=P ECUT=80 Ry [45]
Pb BLYP MT NLCC (Boero-Ikeda) Pb_MT_BLYP_NLCC.psp LMAX=P LOC=P ECUT=80 Ry
Pb HCTH MT NLCC (Boero-Ikeda) Pb_MT_HCTH_NLCC.psp LMAX=P LOC=P ECUT=80 Ry
Pb BLYP MT SEMI (Boero-Andreoni) Pb_MT_BLYP_SEMI.psp LMAX=D LOC=D ECUT=90 Ry
Pb PBE GTH (Boero-Ikeda) Pb_GTH_PBE.psp LMAX=D LOC=D ECUT=90 Ry
Th PBE GTH (Boero-Ikeda) Th_GTH_PBE.psp LMAX=F LOC=S ECUT=100 Ry
U BP GTH (Rousseau) U_GTH_BP.psp LMAX=F LOC=S ECUT=100 Ry
U PBE GTH (Rousseau) U_GTH_PBE.psp LMAX=F LOC=S ECUT=100 Ry
U BLYP GTH (Rousseau) U_GTH_BLYP.psp LMAX=F LOC=S ECUT=100 Ry
Pu PBE GTH (Rousseau) Pu_GTH_PBE.psp LMAX=F LOC=S ECUT=120 Ry
Cm HCTH GTH (Boero-Rousseau) Cm_GTH_HCTH.psp LMAX=F LOC=S ECUT=120 Ry
SPECIAL PESUDOPOTENTIALS: these are pseudopotentials constructed with 1/2 hole in the 1s state and are intended to be used with the X-ray spectra routine of CPMD (see CPMD manual for details):
B GGA MT (Boero) B_MT_GGA_HOLE.psp
B PBE MT (Boero) B_MT_PBE_HOLE.psp
B revPBE MT (Boero) B_MT_revPBE_HOLE.psp
B BLYP MT (Boero) B_MT_BLYP_HOLE.psp
B OLYP MT (Boero) B_MT_OLYP_HOLE.psp
B HCTH MT (Boero) B_MT_HCTH_HOLE.psp
B XLYP MT (Boero) B_MT_XLYP_HOLE.psp
C GGA MT (Boero) C_MT_GGA_HOLE.psp
C PBE MT (Boero) C_MT_PBE_HOLE.psp
C revPBE MT (Boero) C_MT_revPBE_HOLE.psp
C BLYP MT (Boero) C_MT_BLYP_HOLE.psp
C OLYP MT (Boero) C_MT_OLYP_HOLE.psp
C HCTH MT (Boero) C_MT_HCTH_HOLE.psp
C XLYP MT (Boero) C_MT_XLYP_HOLE.psp
N GGA MT (Boero) N_MT_GGA_HOLE.psp
N PBE MT (Boero) N_MT_PBE_HOLE.psp
N revPBE MT (Boero) N_MT_revPBE_HOLE.psp
N BLYP MT (Boero) N_MT_BLYP_HOLE.psp
N OLYP MT (Boero) N_MT_OLYP_HOLE.psp
N HCTH MT (Boero) N_MT_HCTH_HOLE.psp
N XLYP MT (Boero) N_MT_XLYP_HOLE.psp
O GGA MT (Boero) O_MT_GGA_HOLE.psp
O PBE MT (Boero) O_MT_PBE_HOLE.psp
O revPBE MT (Boero) O_MT_revPBE_HOLE.psp
O BLYP MT (Boero) O_MT_BLYP_HOLE.psp
O OLYP MT (Boero) O_MT_OLYP_HOLE.psp
O HCTH MT (Ikeda) O_MT_HCTH_HOLE.psp
O XLYP MT (Boero) O_MT_XLYP_HOLE.psp
F PBE MT (Boero) F_MT_PBE_HOLE.psp
F BLYP MT (Boero) F_MT_BLYP_HOLE.psp
F HCTH MT (Boero) F_MT_HCTH_HOLE.psp
Si GGA MT (Boero) Si_MT_GGA_HOLE.psp
Si PBE MT (Boero) Si_MT_PBE_HOLE.psp
Si HCTH MT (Boero) Si_MT_HCTH_HOLE.psp
Si XLYP MT (Boero) Si_MT_XLYP_HOLE.psp
Optimized effective core potential for QM/MM linking:
C OECP BLYP (Tavernelli) C_GIA_DUM_AN_BLYP.oecp
C OECP PBE (Boero-Reich) C_GIA_DUM_AN_PBE.oecp
C OECP HCTH (Boero-Reich) C_GIA_DUM_AN_HCTH.oecp
C OECP PBE positive (Boero-Reich) CP_GIA_DUM_AN_PBE.oecp
C OECP PBE pos. s-p (Boero-Reich) CPS_GIA_DUM_AN_PBE.oecp
C OECP PBE negative (Boero-Reich) CM_GIA_DUM_AN_PBE.oecp
Note: These pseudopotentials are intended only for valence saturation on C sp3 bond cutting in hybrid QM/MM. The type and charge of the OECP must be carefully selected according to the partial charge of the C atom on which the cut is performed.
List of the short-hand notations used to identify the type of pseudopotential/functional and related references:
LDA = Local Density Approximation. J.P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
BP = Becke-Perdew Gradient Corrected. A.D. Becke, Phys. Rev. A 38, 3098 (1988); J.P. Perdew, Phys. Rev. B 33, 8822 (1986).
PW91 = Perdew-Wang. J.P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992)
GGA = Generalized Gradient Approximation. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
BLYP = Becke-Lee-Yang-Parr Gradient Corrected. A.D. Becke, Phys. Rev. A 38, 3098 (1988); C. Lee, W. Yang and R.G. Parr, Phys. Rev. B 37, 785 (1988).
PBE = Perdew-Burke-Ernzerhof Gradient Corrected. J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
revPBE = revised PBE. Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998).
HCTH = Hamprecht-Cohen-Tozer-Handy. F.A. Hamprecht, A.J. Cohen, D.J. Tozer and N.C. Handy, J. Chem. Phys. 109, 6264 (1998).
OLYP = OPTX of Handy + LYP. N.C. Handy and A.J. Cohen, J. Chem. Phys. 116, 5411 (2002).
XLYP = Exchange=(0.722 B88 + 0.347 PW91), correlation=LYP. X. Xu and W.A. Goddard III, Proc. Nat. Ac. Sci. 101, 2673 (2004).
BHS = Bachelet-Hamann-Schlueter. G. B. Bachelet, D. R. Hamann and M. Schluter, Phys. Rev. B 26, 4199 (1982).
SGS = Stumpf-Gonze-Schaeffler. X. Gonze, R. Stumpf, and M. Scheffler, Phys. Rev. B 44, 8503 (1991)
HSC = Hamann-Schlueter-Chang. D. R. Hamann, M. Schluter, and C. Chiang, Phys. Rev. Lett. 43, 1494 (1979).
MT = Martins-Trouiller. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
CVB = Von Barth-Car. U. von Barth and R. Car (unpublished)
GTH = Goedecker-type. S. Goedecker, M. Teter, and J. Hutter Phys. Rev. B 54, 1703 (1996). C. Hartwigsen, S. Goedecker, and J. Hutter, Phys. Rev. B 58, 3641 (1998) M. Krack, Theor. Chem. Acc. 114, 145 (2005)
NLCC = Non-Linear Core Corrections. S. G. Louie, F. Froyen and M. L. Cohen, Phys. Rev. B 26, 1738 (1982).
SEMI = Semicore States included
uspp = New Vanderbilt Ultrasoft pseudopotential (WARNING: binary files only ! If they do not work on your machine, you have to regenerate them using the uspp code and related input files)
In ( ) is indicated the person who has generated the pseudopotential ...if known.
Known Original References (KOR), i.e. where the above listed pseudopotentials have been used for the first time. Several pseudopotentials have been used in many more publications not listed here for space reasons and some of them have been either tested but not used in published papers or tested and used in unpublished works. This is the case of e.g. the extensively used analytical Car-von Barth Hydrogen originally built by P. Giannozzi. PLEASE NOTE THAT DUE TO THE DIFFICULTY IN TRACING BACK THE ORIGINAL CONSTRUCTION AND FIRST USE OF SEVERAL PSEUDOPOTENTIALS, MANY REFERENCES ARE STILL MISSING OR INCORRECTLY CITED. YOU ARE KINDLY ASKED TO NOTIFY US ERRORS AND OMISSISONS.
KOR List:
[1] X. Gonze, R. Stumpf, M. Scheffler, Phys. Rev. B 44, 8503 (1991). G.B. Bachelet, D.R. Hamann, M. Schlüter, Phys. Rev. B 26, 4199 (1982).
[2] O. Pfaffenzeller, D. Hohl, P. Ballone Phys. Rev. Lett. 74, 2599 (1995).
[3] M. Boero, M. Parrinello, K. Terakura J. Am. Chem. Soc. 120, 2746 (1998).
[4] R. Rousseau, M. Boero, M. Bernasconi, M. Parrinello, K. Terakura Phys. Rev. Lett. 83, 2218 (1999).
[5] M. Boero, K. Terakura, M. Tateno J. Am. Chem. Soc. 124, 8949 (2002).
[6] S. Goedecker, M. Teter, J. Hutter Phys. Rev. B 54, 1703 (1996).
[7] M. Sprik, J. Hutter, M. Parrinello J. Chem. Phys. 105, 1142 (1996).
[8] W. Andreoni, P. Giannozzi, J.F. Armbruster, M. Knupfer, J. Fink Europhys. Lett. 34, 699 (1996).
[9] R. Rousseau, D. Marx Chem. Eur. J. 6, 2982 (2000). [ 10] M. Oshikiri, F. Aryasetiawan, M. Boero Mat. Res. Soc. Symp. Proc. 654, AA5.10.1 (2001).
[11] W. Andreoni, A. Curioni, M. Boero, European Phys. Soc. 10th General Conference - Symposium on Fullerenes, Sevilla (Spain) 1996.
[12] F. Favot, A. Dal Corso, Phys. Rev. B 60, 11427 (1999).
[13] W. Andreoni, D. Scharf, P. Giannozzi, Chem. Phys. Lett. 173, 449 (1990).
[14] A. Simunek, J. Vackár, K. Kunc, J. Hutter, Eur. Phys. J. B 14, 245 (2000).
[15] M. Boero, W. Andreoni, Chem. Phys. Lett. 265, 24 (1997).
[16] R. Car, M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
[17] J. Sarnthein, A. Pasquarello, R. Car, Phys. Rev. Lett. 74, 4682 (1995).
[18] A. Pasquarello, Appl. Surf. Sci. 166, 451 (2000).
[19] D. Donadio, M. Bernasconi, M. Boero, Phys. Rev. Lett. 87, 195504 (2001).
[20] N. L. Doltsinis, M. Spirk, Phys. Chem. Chem. Phys. 5, 2612 (2003).
[21] M. Boero, K. Terakura, M. Parrinello, Int. J. Mol. Sci. 3, 395 (2002).
[22] C. Rovira, M. Parrinello Int. J. Quantum Chem. 70, 387 (1998)
[23] I. M. L. Billas, C. Massobrio, M. Boero, T. P. Martin, Comput. Mat. Sci. 17, 191 (2000).
[24] L. M. Ramaniah, M. Bernasconi, M. Parrinello, J. Chem. Phys. 109, 6839 (1998).
[25] L. M. Ramaniah, M. Bernasconi, M. Parrinello, J. Chem. Phys. 111, 1587 (1999).
[26] G. Stapper, M. Bernasconi, N. Nicoloso, M. Parrinello, Phys. Rev. B 59, 797 (1999).
[27] T. Ikeda, M. Sprik, K. Terakura, M. Parrinello, J. Chem. Phys. 111, 1595 (1999).
[28] A. Dal Corso, R. Resta, S. Baroni, Phys. Rev. B 47, 16252 (1993).
[29] A. Dal Corso and R. Resta, Phys. Rev. B 50, 4327 (1994).
[30] L. M. Ramaniah, M. Boero, M. Laghate, Phys. Rev. B 70, 035411 (2004).
[31] C. Bungaro, S. de Gironcoli S, S. Baroni, Phys. Rev.Lett. 77, 2491 (1996).
[32] T. Ikeda, M. Hirata, T. Kimura, J. Chem. Phys. 122, 024510 (2005).
[33] M. Oshikiri, M. Boero, J. Ye, Z. Zou, G. Kido, J. Chem. Phys. 117, 7313 (2002).
[34] N. Troullier, J. L. Martins, Phys. Rev. B 43, 1993 (1991).
[35] A. A. Bonapasta, M. Capizzi, P. Giannozzi, Phys. Rev. B 57, 12923 (1998).
[36] V. Brazdova, M.V. Granduglia-Pirovano, J. Sauer, Phys. Rev. B 69, 165420 (2004).
[37] N. Umezawa, K. Shiraishi, T. Ohno, M. Boero, H. Watanabe, T. Chikyow, K. Torii, K. Yamabe, K. Yamada, Y. Nara Physica B 376-377, 392 (2006).
[38] F. L. Gervasio, M. Boero, M. Parrinello, Angew. Chem. Int. Ed. 45, 5606 (2006).
[39] C. Rovira, M. Parrinello, Biophys. J. 78, 93 (2000).
[40] M. Boero, T. Ikeda, E. Ito, K. Terakura, J. Am. Chem. Soc. 128, 16798 (2006).
[41] T. Ikeda, M. Boero, K. Terakura, J. Chem. Phys. 126, 034501 (2007).
[42] C. Rovira, K. Kunc, J. Hutter, M. Parrinello, Inorg. Chem. 40, 11 (2001).
[43] J. Blumberger, I. Tavernelli, M. L. Klein, Abstr. Papers Am. Chem. Soc. 230 U2880 234-Phys (2005)
[44] A. DalCorso, A. Pasquarello, A. Baldereschi, R. Car, Phys. Rev. B. 53, 1180 (1996)
[45] L. C. Balbas, J. L. Martins, Phys. Rev. B 54, 2937 (1996)
[46] F. Aguilera-Granja, J. Ferrer, A. Vega, Phys. Rev. B 74, 174416 (2006)
[47] P. Carloni, M. Sprik, W. Andreoni, J. Phys. Chem. B 104, 823 (2000)
[48] E.-G. Kim, K. Schmidt, W. R. Caseri, T. Kreouzis, N. Stingelin-Stutzmann and J. L. Bredas, Adv. Mater. 18, 2039 (2006)
[49] C. Massobrio, A. Pasquarello, Phys. Rev. B 77, 144207 (2008)
[50] J. Akola, R. O. Jones, S. Kohara, T. Usuki and E. Bychov, Phys. Rev. B 81, 094202 (2010)
[51] L. M. Ghiringhelli, L. Delle Site, J. Am. Chem. Soc. 130, 2634 (2008)
[52] http://fpmd.ucdavis.edu/potentials/Hg/index.htm
[53] M. Pagliai, M. Muniz-Miranda, G. Cardini, V. Schettino J. Phys. Chem. A 113, 15198 (2009)
[54] M. Krack, Theor. Chem. Acc. 114, 145 (2005)
[55] T. Ikeda and M. Boero, J. Chem. Phys. 137, 041101 (2012)
[57] M. Oshikiri, J. Ye, M. Boero, J. Phys. Chem. C 118, 8331 (2014)
[58] M. Oshikiri, J. Ye, M. Boero, J. Phys. Chem. C 118, 12845 (2014)
[59] U. Rothlisberger, W. Andreoni, P.Giannozzi, J. Chem. Phys. 96, 1248 (1992)
[60] T. Nakano, Y. Harashima , K. Chokawa, K. Shiraishi, A. Oshiyama, Y. Kangawa , S. Usami, N.aMayama, K. Toda, A. Tanaka, Y. Honda, H. Amano, Appl. Phys. Lett. 117, 012105 (2020)
[61] M. Boero, K. M. Bui, K. Shiraishi, K. Ishisone, Y. Kangawa, A. Oshiyama, Apppl. Surf. Sci. 599, 153935 (2022)
Present update: 15 November 2023
DISCLAIMER: the present pseudopotential library is supplied (freely) "as is". All the pseudopotentials have been extensively tested and most of them already used in published works... however, as usual, NO GUARANTEE ON ANYTHING.