From 7e903d82f7e8d76e8e371079ab074b80aaed8ad3 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Mon, 2 Oct 2023 20:16:22 +0200 Subject: [PATCH 1/3] add vasp potential files for vasp 6.4 --- vasp/potentials/potentials_vasp.csv | 1244 ++++++++--------- .../potentials_vasp_lda_default.csv | 4 +- .../potentials_vasp_pbe_default.csv | 4 +- 3 files changed, 603 insertions(+), 649 deletions(-) diff --git a/vasp/potentials/potentials_vasp.csv b/vasp/potentials/potentials_vasp.csv index 8befcc2..c93f0d3 100644 --- a/vasp/potentials/potentials_vasp.csv +++ b/vasp/potentials/potentials_vasp.csv @@ -15,649 +15,603 @@ 13,potpaw_PBE/As_d/POTCAR,gga-pbe,As_d-gga-pbe,['As'],15.0,288.651 14,potpaw_PBE/As_sv_GW/POTCAR,gga-pbe,As_sv_GW-gga-pbe,['As'],23.0,415.313 15,potpaw_PBE/At/POTCAR,gga-pbe,At-gga-pbe,['At'],7.0,161.43 -16,potpaw_PBE/At_d/POTCAR,gga-pbe,At_d-gga-pbe,['At'],17.0,266.251 -17,potpaw_PBE/At_d_GW/POTCAR,gga-pbe,At_d_GW-gga-pbe,['At'],17.0,266.251 -18,potpaw_PBE/At_sv_GW/POTCAR,gga-pbe,At_sv_GW-gga-pbe,['At'],25.0,328.529 -19,potpaw_PBE/Au/POTCAR,gga-pbe,Au-gga-pbe,['Au'],11.0,229.943 -20,potpaw_PBE/Au_GW/POTCAR,gga-pbe,Au_GW-gga-pbe,['Au'],11.0,248.344 -21,potpaw_PBE/Au_pv_GW/POTCAR,gga-pbe,Au_pv_GW-gga-pbe,['Au'],17.0,248.344 -22,potpaw_PBE/Au_sv_GW/POTCAR,gga-pbe,Au_sv_GW-gga-pbe,['Au'],19.0,306.658 -23,potpaw_PBE/B/POTCAR,gga-pbe,B-gga-pbe,['B'],3.0,318.614 -24,potpaw_PBE/B_GW/POTCAR,gga-pbe,B_GW-gga-pbe,['B'],3.0,318.614 -25,potpaw_PBE/B_h/POTCAR,gga-pbe,B_h-gga-pbe,['B'],3.0,700.0 +16,potpaw_PBE/At_d_GW/POTCAR,gga-pbe,At_d_GW-gga-pbe,['At'],17.0,266.251 +17,potpaw_PBE/At_sv_GW/POTCAR,gga-pbe,At_sv_GW-gga-pbe,['At'],25.0,328.529 +18,potpaw_PBE/Au/POTCAR,gga-pbe,Au-gga-pbe,['Au'],11.0,229.943 +19,potpaw_PBE/Au_GW/POTCAR,gga-pbe,Au_GW-gga-pbe,['Au'],11.0,248.344 +20,potpaw_PBE/Au_sv_GW/POTCAR,gga-pbe,Au_sv_GW-gga-pbe,['Au'],19.0,306.658 +21,potpaw_PBE/B/POTCAR,gga-pbe,B-gga-pbe,['B'],3.0,318.614 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-176,potpaw_PBE/Mg_sv_GW/POTCAR,gga-pbe,Mg_sv_GW-gga-pbe,['Mg'],10.0,429.893 -177,potpaw_PBE/Mn/POTCAR,gga-pbe,Mn-gga-pbe,['Mn'],7.0,269.864 -178,potpaw_PBE/Mn_GW/POTCAR,gga-pbe,Mn_GW-gga-pbe,['Mn'],7.0,278.466 -179,potpaw_PBE/Mn_pv/POTCAR,gga-pbe,Mn_pv-gga-pbe,['Mn'],13.0,269.864 -180,potpaw_PBE/Mn_sv/POTCAR,gga-pbe,Mn_sv-gga-pbe,['Mn'],15.0,387.187 -181,potpaw_PBE/Mn_sv_GW/POTCAR,gga-pbe,Mn_sv_GW-gga-pbe,['Mn'],15.0,384.627 -182,potpaw_PBE/Mo/POTCAR,gga-pbe,Mo-gga-pbe,['Mo'],6.0,224.584 -183,potpaw_PBE/Mo_pv/POTCAR,gga-pbe,Mo_pv-gga-pbe,['Mo'],12.0,224.584 -184,potpaw_PBE/Mo_sv/POTCAR,gga-pbe,Mo_sv-gga-pbe,['Mo'],14.0,242.676 -185,potpaw_PBE/Mo_sv_GW/POTCAR,gga-pbe,Mo_sv_GW-gga-pbe,['Mo'],14.0,344.914 -186,potpaw_PBE/N/POTCAR,gga-pbe,N-gga-pbe,['N'],5.0,400.0 -187,potpaw_PBE/N_GW/POTCAR,gga-pbe,N_GW-gga-pbe,['N'],5.0,420.902 -188,potpaw_PBE/N_GW_new/POTCAR,gga-pbe,N_GW_new-gga-pbe,['N'],5.0,420.902 -189,potpaw_PBE/N_h/POTCAR,gga-pbe,N_h-gga-pbe,['N'],5.0,700.0 -190,potpaw_PBE/N_h_GW/POTCAR,gga-pbe,N_h_GW-gga-pbe,['N'],5.0,755.582 -191,potpaw_PBE/N_s/POTCAR,gga-pbe,N_s-gga-pbe,['N'],5.0,279.692 -192,potpaw_PBE/N_s_GW/POTCAR,gga-pbe,N_s_GW-gga-pbe,['N'],5.0,296.495 -193,potpaw_PBE/Na/POTCAR,gga-pbe,Na-gga-pbe,['Na'],1.0,101.968 -194,potpaw_PBE/Na_pv/POTCAR,gga-pbe,Na_pv-gga-pbe,['Na'],7.0,259.561 -195,potpaw_PBE/Na_sv/POTCAR,gga-pbe,Na_sv-gga-pbe,['Na'],9.0,645.64 -196,potpaw_PBE/Na_sv_GW/POTCAR,gga-pbe,Na_sv_GW-gga-pbe,['Na'],9.0,372.853 -197,potpaw_PBE/Nb/POTCAR,gga-pbe,Nb-gga-pbe,['Nb'],13.0,293.235 -198,potpaw_PBE/Nb_pv/POTCAR,gga-pbe,Nb_pv-gga-pbe,['Nb'],11.0,208.608 -199,potpaw_PBE/Nb_sv/POTCAR,gga-pbe,Nb_sv-gga-pbe,['Nb'],13.0,293.235 -200,potpaw_PBE/Nb_sv_GW/POTCAR,gga-pbe,Nb_sv_GW-gga-pbe,['Nb'],13.0,353.872 -201,potpaw_PBE/Nd/POTCAR,gga-pbe,Nd-gga-pbe,['Nd'],14.0,253.189 -202,potpaw_PBE/Nd_3/POTCAR,gga-pbe,Nd_3-gga-pbe,['Nd'],11.0,182.619 -203,potpaw_PBE/Ne/POTCAR,gga-pbe,Ne-gga-pbe,['Ne'],8.0,343.606 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-274,potpaw_PBE/S_h/POTCAR,gga-pbe,S_h-gga-pbe,['S'],6.0,402.436 -275,potpaw_PBE/Sb/POTCAR,gga-pbe,Sb-gga-pbe,['Sb'],5.0,172.069 -276,potpaw_PBE/Sb_GW/POTCAR,gga-pbe,Sb_GW-gga-pbe,['Sb'],5.0,172.069 -277,potpaw_PBE/Sb_d_GW/POTCAR,gga-pbe,Sb_d_GW-gga-pbe,['Sb'],15.0,263.1 -278,potpaw_PBE/Sb_sv_GW/POTCAR,gga-pbe,Sb_sv_GW-gga-pbe,['Sb'],23.0,372.491 -279,potpaw_PBE/Sc/POTCAR,gga-pbe,Sc-gga-pbe,['Sc'],3.0,154.763 -280,potpaw_PBE/Sc_sv/POTCAR,gga-pbe,Sc_sv-gga-pbe,['Sc'],11.0,222.66 -281,potpaw_PBE/Sc_sv_GW/POTCAR,gga-pbe,Sc_sv_GW-gga-pbe,['Sc'],11.0,378.961 -282,potpaw_PBE/Se/POTCAR,gga-pbe,Se-gga-pbe,['Se'],6.0,211.555 -283,potpaw_PBE/Se_GW/POTCAR,gga-pbe,Se_GW-gga-pbe,['Se'],6.0,211.555 -284,potpaw_PBE/Se_sv_GW/POTCAR,gga-pbe,Se_sv_GW-gga-pbe,['Se'],24.0,469.344 -285,potpaw_PBE/Si/POTCAR,gga-pbe,Si-gga-pbe,['Si'],4.0,245.345 -286,potpaw_PBE/Si_GW/POTCAR,gga-pbe,Si_GW-gga-pbe,['Si'],4.0,245.345 -287,potpaw_PBE/Si_sv_GW/POTCAR,gga-pbe,Si_sv_GW-gga-pbe,['Si'],12.0,547.578 -288,potpaw_PBE/Sm/POTCAR,gga-pbe,Sm-gga-pbe,['Sm'],16.0,257.515 -289,potpaw_PBE/Sm_3/POTCAR,gga-pbe,Sm_3-gga-pbe,['Sm'],11.0,177.087 -290,potpaw_PBE/Sn/POTCAR,gga-pbe,Sn-gga-pbe,['Sn'],4.0,103.236 -291,potpaw_PBE/Sn_d/POTCAR,gga-pbe,Sn_d-gga-pbe,['Sn'],14.0,241.083 -292,potpaw_PBE/Sn_d_GW/POTCAR,gga-pbe,Sn_d_GW-gga-pbe,['Sn'],14.0,260.066 -293,potpaw_PBE/Sn_sv_GW/POTCAR,gga-pbe,Sn_sv_GW-gga-pbe,['Sn'],22.0,368.778 -294,potpaw_PBE/Sr/POTCAR,gga-pbe,Sr-gga-pbe,['Sr'],10.0,229.282 -295,potpaw_PBE/Sr_sv/POTCAR,gga-pbe,Sr_sv-gga-pbe,['Sr'],10.0,229.353 -296,potpaw_PBE/Sr_sv_GW/POTCAR,gga-pbe,Sr_sv_GW-gga-pbe,['Sr'],10.0,224.817 -297,potpaw_PBE/Ta/POTCAR,gga-pbe,Ta-gga-pbe,['Ta'],5.0,223.667 -298,potpaw_PBE/Ta_pv/POTCAR,gga-pbe,Ta_pv-gga-pbe,['Ta'],11.0,223.667 -299,potpaw_PBE/Ta_sv_GW/POTCAR,gga-pbe,Ta_sv_GW-gga-pbe,['Ta'],13.0,286.008 -300,potpaw_PBE/Tb/POTCAR,gga-pbe,Tb-gga-pbe,['Tb'],19.0,264.824 -301,potpaw_PBE/Tb_3/POTCAR,gga-pbe,Tb_3-gga-pbe,['Tb'],9.0,155.613 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+592,potpaw/Ti_sv_GW/POTCAR,lda,Ti_sv_GW-lda,['Ti'],12.0,383.48 +593,potpaw/Tl/POTCAR,lda,Tl-lda,['Tl'],3.0,90.239 +594,potpaw/Tl_d/POTCAR,lda,Tl_d-lda,['Tl'],13.0,237.001 +595,potpaw/Tl_d_GW/POTCAR,lda,Tl_d_GW-lda,['Tl'],15.0,237.001 +596,potpaw/Tl_sv_GW/POTCAR,lda,Tl_sv_GW-lda,['Tl'],21.0,316.502 +597,potpaw/U/POTCAR,lda,U-lda,['U'],14.0,252.603 +598,potpaw/U_s/POTCAR,lda,U_s-lda,['U'],14.0,209.218 +599,potpaw/V/POTCAR,lda,V-lda,['V'],5.0,192.706 +600,potpaw/V_pv/POTCAR,lda,V_pv-lda,['V'],11.0,263.722 +601,potpaw/V_sv/POTCAR,lda,V_sv-lda,['V'],13.0,263.722 +602,potpaw/V_sv_GW/POTCAR,lda,V_sv_GW-lda,['V'],13.0,382.093 +603,potpaw/W/POTCAR,lda,W-lda,['W'],6.0,223.126 +604,potpaw/W_sv/POTCAR,lda,W_sv-lda,['W'],14.0,223.126 +605,potpaw/W_sv_GW/POTCAR,lda,W_sv_GW-lda,['W'],14.0,316.943 +606,potpaw/Xe/POTCAR,lda,Xe-lda,['Xe'],8.0,153.021 +607,potpaw/Xe_GW/POTCAR,lda,Xe_GW-lda,['Xe'],8.0,179.528 +608,potpaw/Xe_sv_GW/POTCAR,lda,Xe_sv_GW-lda,['Xe'],26.0,400.581 +609,potpaw/Y_sv/POTCAR,lda,Y_sv-lda,['Y'],11.0,202.554 +610,potpaw/Y_sv_GW/POTCAR,lda,Y_sv_GW-lda,['Y'],11.0,339.94 +611,potpaw/Zn/POTCAR,lda,Zn-lda,['Zn'],12.0,276.847 +612,potpaw/Zn_GW/POTCAR,lda,Zn_GW-lda,['Zn'],12.0,328.312 +613,potpaw/Zn_sv_GW/POTCAR,lda,Zn_sv_GW-lda,['Zn'],20.0,401.745 +614,potpaw/Zr_sv/POTCAR,lda,Zr_sv-lda,['Zr'],12.0,230.037 +615,potpaw/Zr_sv_GW/POTCAR,lda,Zr_sv_GW-lda,['Zr'],12.0,346.437 diff --git a/vasp/potentials/potentials_vasp_lda_default.csv b/vasp/potentials/potentials_vasp_lda_default.csv index 3b08d91..9eb2dcf 100644 --- a/vasp/potentials/potentials_vasp_lda_default.csv +++ b/vasp/potentials/potentials_vasp_lda_default.csv @@ -5,7 +5,7 @@ Al,Al-lda Am,Am-lda Ar,Ar-lda As,As-lda -At,At_d-lda +At,At-lda Au,Au-lda B,B-lda Ba,Ba_sv-lda @@ -89,7 +89,7 @@ Tl,Tl_d-lda Tm,Tm_3-lda U,U-lda V,V_sv-lda -W,W_pv-lda +W,W_sv-lda Xe,Xe-lda Y,Y_sv-lda Yb,Yb_2-lda diff --git a/vasp/potentials/potentials_vasp_pbe_default.csv b/vasp/potentials/potentials_vasp_pbe_default.csv index 49ae642..72ac2ac 100644 --- a/vasp/potentials/potentials_vasp_pbe_default.csv +++ b/vasp/potentials/potentials_vasp_pbe_default.csv @@ -5,7 +5,7 @@ Al,Al-gga-pbe Am,Am-gga-pbe Ar,Ar-gga-pbe As,As-gga-pbe -At,At_d-gga-pbe +At,At-gga-pbe Au,Au-gga-pbe B,B-gga-pbe Ba,Ba_sv-gga-pbe @@ -89,7 +89,7 @@ Tl,Tl_d-gga-pbe Tm,Tm_3-gga-pbe U,U-gga-pbe V,V_sv-gga-pbe -W,W_pv-gga-pbe +W,W_sv-gga-pbe Xe,Xe-gga-pbe Y,Y_sv-gga-pbe Yb,Yb_2-gga-pbe From 34e210804a635df39d3b5909519600b3d94e2829 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Thu, 12 Oct 2023 11:52:49 +0200 Subject: [PATCH 2/3] Update test.yml --- .github/workflows/test.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 2f1b43c..ccb7ffa 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -9,7 +9,7 @@ jobs: name: Linux runs-on: ubuntu-latest env: - RELEASEVER: "0.0.24" + RELEASEVER: "0.0.25" SPHINXDFT_DATA_VER: "0.0.1" SPHINXDFT_DATA_BUILD: "0" GPAW_DATA_VER: "0.9.20000" From 88e61b3975a3b41825469f4790e7671c908a0f74 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Thu, 12 Oct 2023 11:53:04 +0200 Subject: [PATCH 3/3] Update deploy.yml --- .github/workflows/deploy.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/deploy.yml b/.github/workflows/deploy.yml index cfdaae8..453804e 100644 --- a/.github/workflows/deploy.yml +++ b/.github/workflows/deploy.yml @@ -9,7 +9,7 @@ jobs: name: Linux runs-on: ubuntu-latest env: - RELEASEVER: "0.0.24" + RELEASEVER: "0.0.25" SPHINXDFT_DATA_VER: "0.0.1" SPHINXDFT_DATA_BUILD: "0" GPAW_DATA_VER: "0.9.20000"