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Sync pseudopotential database files with cp2k-data repository
Replace Na-q9 pseudopotential with a revised version
This commit is contained in:
Matthias Krack
parent
f529a546d8
commit
3204c26a83
4 changed files with 97 additions and 7 deletions
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@ -13,7 +13,7 @@
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# - Automatic update (16.12.2003, MK)
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# - PBE GTH-PPs for the Lanthanides added (30.11.2012, MK)
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# - Set default GTH PPs (12.08.2016, MK)
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# - Last update (26.06.2023, MK)
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# - Last update (02.04.2024, MK)
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#
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# Literature: - S. Goedecker, M. Teter, and J. Hutter,
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# Phys. Rev. B 54, 1703 (1996)
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@ -127,6 +127,13 @@ Na GTH-BLYP-q1
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0.89412359 1 0.32941028
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#
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Na GTH-BLYP-q9 GTH-BLYP
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3 6
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0.18000000 2 -8.89736724 3.95542446
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2
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0.14032741 1 38.64061548
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0.14772823 1 -7.58510197
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#
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Na GTH-BLYP-q9_old
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3 6
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0.23396502 2 -2.68948346 -0.50947770
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2
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@ -790,6 +797,13 @@ Na GTH-BP-q1
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0.87531990 1 0.49722485
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#
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Na GTH-BP-q9 GTH-BP
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3 6
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0.18000000 2 -8.85742877 3.94154982
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2
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0.14021499 1 38.68824949
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0.14800365 1 -7.53706805
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#
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Na GTH-BP-q9_old
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3 6
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0.21033221 2 1.69258850 0.50357981
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2
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@ -1283,6 +1297,13 @@ Na GTH-PADE-q1 GTH-LDA-q1
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0.85711928 1 0.47113258
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#
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Na GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA
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3 6
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0.18000000 2 -8.85370596 3.96307828
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2
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0.14013284 1 38.78472127
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0.14830373 1 -7.64734059
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#
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Na GTH-PADE-q9_old GTH-LDA-q9_old
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3 6
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0.24631780 2 -7.54559253 1.12599671
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2
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@ -3048,6 +3069,13 @@ Na GTH-PBE-q1
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0.88846911 1 0.50929900
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#
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Na GTH-PBE-q9 GTH-PBE
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3 6
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0.18000000 2 -8.87992393 3.94443828
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2
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0.14024412 1 38.69439882
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0.14800396 1 -7.53326705
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#
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Na GTH-PBE-q9_old
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3 6
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0.23652322 2 0.29510499 -0.91388488
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2
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@ -4513,7 +4541,7 @@ Lr GTH-PBE-q43
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#
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################################################################################
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#
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B GTH-PBESol-q3 GTH-PBESol
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B GTH-PBESOL-q3
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2 1
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0.42188166 2 -5.99194495 0.94658199
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2
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@ -8,7 +8,7 @@
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# -----------------------------------------------------
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#
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# History: - Creation (26.06.2023, Matthias Krack)
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# - Last update (30.06.2023, MK)
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# - Last update (02.04.2024, MK)
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#
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# Literature: - S. Goedecker, M. Teter, and J. Hutter,
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# Phys. Rev. B 54, 1703 (1996)
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@ -133,6 +133,14 @@ Na GTH-BLYP-q1
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0.00216182
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#
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Na GTH-BLYP-q9 GTH-BLYP
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3 6
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0.18000000 2 -8.89736724 3.95542446
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2 SOC
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0.14032741 1 38.64061548
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0.14772823 1 -7.58510197
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0.03191433
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#
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Na GTH-BLYP-q9_old
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3 6
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0.23396502 2 -2.68948346 -0.50947770
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2 SOC
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@ -999,6 +1007,14 @@ Na GTH-BP-q1
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0.00229808
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#
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Na GTH-BP-q9 GTH-BP
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3 6
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0.18000000 2 -8.85742877 3.94154982
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2 SOC
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0.14021499 1 38.68824949
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0.14800365 1 -7.53706805
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0.03171192
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#
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Na GTH-BP-q9_old
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3 6
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0.21033221 2 1.69258850 0.50357981
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2 SOC
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@ -1611,6 +1627,14 @@ Na GTH-PADE-q1 GTH-LDA-q1
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0.00262341
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#
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Na GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA
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3 6
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0.18000000 2 -8.85370596 3.96307828
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2 SOC
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0.14013284 1 38.78472127
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0.14830373 1 -7.64734059
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0.03137689
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#
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Na GTH-PADE-q9_old GTH-LDA-q9_old
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3 6
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0.24631780 2 -7.54559253 1.12599671
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2 SOC
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@ -4017,6 +4041,14 @@ Na GTH-PBE-q1
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0.00191745
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#
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Na GTH-PBE-q9 GTH-PBE
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3 6
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0.18000000 2 -8.87992393 3.94443828
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2 SOC
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0.14024412 1 38.69439882
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0.14800396 1 -7.53326705
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0.03168706
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#
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Na GTH-PBE-q9_old
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3 6
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0.23652322 2 0.29510499 -0.91388488
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2 SOC
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@ -6058,7 +6090,7 @@ Lr GTH-PBE-q43
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#
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################################################################################
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#
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B GTH-PBESol-q3 GTH-PBESol
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B GTH-PBESOL-q3
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2 1
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0.42188166 2 -5.99194495 0.94658199
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2 SOC
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@ -13,7 +13,7 @@
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# - Automatic update (16.12.2003, MK)
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# - PBE GTH-PPs for the Lanthanides added (30.11.2012, MK)
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# - Set default GTH PPs (12.08.2016, MK)
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# - Last update (26.06.2023, MK)
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# - Last update (02.04.2024, MK)
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#
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# Literature: - S. Goedecker, M. Teter, and J. Hutter,
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# Phys. Rev. B 54, 1703 (1996)
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@ -127,6 +127,13 @@ Na GTH-BLYP-q1
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0.89412359 1 0.32941028
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#
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Na GTH-BLYP-q9 GTH-BLYP
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3 6
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0.18000000 2 -8.89736724 3.95542446
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2
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0.14032741 1 38.64061548
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0.14772823 1 -7.58510197
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#
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Na GTH-BLYP-q9_old
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3 6
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0.23396502 2 -2.68948346 -0.50947770
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2
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@ -790,6 +797,13 @@ Na GTH-BP-q1
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0.87531990 1 0.49722485
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#
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Na GTH-BP-q9 GTH-BP
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3 6
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0.18000000 2 -8.85742877 3.94154982
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2
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0.14021499 1 38.68824949
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0.14800365 1 -7.53706805
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#
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Na GTH-BP-q9_old
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3 6
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0.21033221 2 1.69258850 0.50357981
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2
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@ -1283,6 +1297,13 @@ Na GTH-PADE-q1 GTH-LDA-q1
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0.85711928 1 0.47113258
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#
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Na GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA
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3 6
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0.18000000 2 -8.85370596 3.96307828
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2
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0.14013284 1 38.78472127
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0.14830373 1 -7.64734059
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#
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Na GTH-PADE-q9_old GTH-LDA-q9_old
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3 6
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0.24631780 2 -7.54559253 1.12599671
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2
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@ -3048,6 +3069,13 @@ Na GTH-PBE-q1
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0.88846911 1 0.50929900
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#
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Na GTH-PBE-q9 GTH-PBE
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3 6
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0.18000000 2 -8.87992393 3.94443828
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2
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0.14024412 1 38.69439882
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0.14800396 1 -7.53326705
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#
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Na GTH-PBE-q9_old
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3 6
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0.23652322 2 0.29510499 -0.91388488
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2
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@ -4513,7 +4541,7 @@ Lr GTH-PBE-q43
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#
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################################################################################
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#
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B GTH-PBESol-q3 GTH-PBESol
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B GTH-PBESOL-q3
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2 1
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0.42188166 2 -5.99194495 0.94658199
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2
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@ -41,7 +41,9 @@
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&END COORD
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&KIND Na
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BASIS_SET DZVP-GTH-PADE
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POTENTIAL GTH-PADE-q9
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# Old, unreliable GTH pseudopotential for Na-q9
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# only retained for compatibility reasons
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POTENTIAL GTH-PADE-q9_old
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&END KIND
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&END SUBSYS
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&END FORCE_EVAL
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