From d37f90665377df651efc5e710a52aae73556c44c Mon Sep 17 00:00:00 2001 From: Matthias Krack Date: Tue, 18 Mar 2003 14:11:40 +0000 Subject: [PATCH] GTH PPs for first-row transition metals added. svn-origin-rev: 1182 --- tests/QS/POTENTIAL | 138 +++++++++++++++++++++++++++++++++++++++++++-- 1 file changed, 133 insertions(+), 5 deletions(-) diff --git a/tests/QS/POTENTIAL b/tests/QS/POTENTIAL index c265201f4d..266287cba3 100644 --- a/tests/QS/POTENTIAL +++ b/tests/QS/POTENTIAL @@ -3,7 +3,8 @@ # Potential data base file for Quickstep # # History: - Creation (12.12.1999, Matthias Krack) -# - Electronic configurations added (11.05.2000, Matthias Krack) +# - Electronic configurations added (11.05.2000,MK) +# - GTH-PP for first-row transition metal added (18.03.2003,MK) # ################################################################################ # @@ -119,10 +120,10 @@ Br ALL-ELECTRON ALLELECTRON ALL # Pseudopotential of Goedecker, Teter and Hutter # ---------------------------------------------- # -# Literature: - S. Goedecker, M. Teter and J. Hutter, -# Phys. Rev. B, 54, 1703 (1996) -# - C. Hartwigsen, S. Goedecker, J. Hutter, -# Phys. Rev. B, 58, 3641 (1998) +# Literature: - 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). # # GTH-potential format: (Goedecker,Teter,Hutter) # @@ -318,6 +319,17 @@ K GTH-PADE GTH-LDA GTH 0.32235865 2 5.25670239 -0.39677748 0.93894690 # +Sc GTH-PADE GTH-LDA GTH + 8 12 1 + 4 6 1 + 0.38500000 2 7.42503638 -0.48985155 + 3 + 0.35970653 2 6.11958455 0.99282105 + -2.56345293 + 0.24323416 2 6.37661838 2.54239924 + -6.01641469 + 0.25294463 1 -8.02089177 +# Ti GTH-PADE GTH-LDA GTH 8 12 2 4 6 2 @@ -329,6 +341,84 @@ Ti GTH-PADE GTH-LDA GTH -6.28428053 0.24294750 1 -9.12589591 # +V GTH-PADE GTH-LDA GTH + 8 12 3 + 4 6 3 + 0.37500000 2 4.94129058 -0.09644336 + 3 + 0.32665112 2 7.65939048 1.50745391 + -3.89222925 + 0.24640748 2 4.25623049 2.51062024 + -5.94121187 + 0.24079150 1 -8.82851757 +# +Cr GTH-PADE GTH-LDA GTH + 7 12 5 + 3 6 5 + 0.37000000 2 5.11336166 -0.64681932 + 3 + 0.30601140 2 8.61783515 1.60252228 + -4.13769475 + 0.24108964 2 3.16158759 2.12679104 + -5.03290619 + 0.21957702 1 -11.15786828 +# +Mn GTH-PADE GTH-LDA GTH + 8 12 5 + 4 6 5 + 0.36500000 2 6.74868332 -0.57656899 + 3 + 0.28075266 2 9.37953150 2.15929667 + -5.57528002 + 0.25453567 2 0.37117568 1.78710271 + -4.22905690 + 0.22142210 1 -12.11538453 +# +Fe GTH-PADE GTH-LDA GTH + 8 12 6 + 4 6 6 + 0.36000000 2 5.39250667 -0.03006638 + 3 + 0.26926810 2 10.19372276 2.64717717 + -6.83498206 + 0.24768564 2 0.14561261 2.21217195 + -5.23495429 + 0.22302105 1 -12.02694100 +# +Co GTH-PADE GTH-LDA GTH + 8 12 7 + 4 6 7 + 0.35500000 2 3.41839093 0.48207820 + 3 + 0.25914047 2 11.19522589 3.03867482 + -7.84582466 + 0.25142451 2 -0.55146375 1.96043558 + -4.63923731 + 0.22166454 1 -12.07535366 +# +Ni GTH-PADE-q18 GTH-LDA-q18 GTH + 8 12 8 + 4 6 8 + 0.35000000 2 3.61031072 0.44963832 + 3 + 0.24510489 2 12.16113071 3.51625420 + -9.07892930 + 0.23474136 2 -0.82062357 2.54774737 + -6.02907069 + 0.21494950 1 -13.39506212 +# +Ni GTH-PADE-q10 GTH-LDA-q10 + 8 12 8 + 2 0 8 + 0.56000000 0 + 3 + 0.42539870 3 3.61965071 -1.19635099 0.74622158 + 3.08896496 -1.92673583 + 3.05859831 + 0.58408076 2 1.74222007 -0.16325873 + 0.38634067 + 0.27811348 1 -11.60842823 +# Cu GTH-PADE GTH-LDA GTH 7 12 10 1 0 10 @@ -365,6 +455,44 @@ Br GTH-PADE GTH-LDA GTH -0.63220188 0.55784727 1 0.55590294 # +Zr GTH-PADE GTH-LDA GTH + 10 18 12 + 4 6 2 + 0.47000000 2 6.34261837 -1.73217100 + 3 + 0.26250960 2 11.10177456 -3.71411721 + 9.58980939 + 0.28881376 2 3.44681955 -1.78708731 + 4.22902045 + 0.58825239 2 0.33463695 0.08621617 + -0.19551990 +# +Re GTH-PADE GTH-LDA GTH + 12 24 25 14 + 4 6 5 0 + 0.53000000 2 5.59266028 0.94395680 + 3 + 0.40325199 3 2.76072043 2.47732079 0.21194880 + -6.39641476 -0.54724946 + 0.86873158 + 0.44095069 2 -0.90054631 1.06118049 + -2.51121137 + 0.39039544 2 0.87525142 2.50135628 + -5.67254285 +# +Pt GTH-PADE GTH-LDA GTH + 11 24 29 14 + 3 6 9 0 + 0.50000000 2 5.44583159 1.15638204 + 3 + 0.40994150 3 2.99436565 2.88489700 1.03520925 + -7.44877202 -2.67289879 + 4.24309529 + 0.39865199 2 -0.22518140 1.59606293 + -3.77697426 + 0.36796397 2 0.63206655 2.53790667 + -5.75543134 +# ################################################################################ # # Pseudopotentials of Goedecker, Teter and Hutter (GTH)