example/dot.vasputils in vasputils-0.0.11 vs example/dot.vasputils in vasputils-0.0.12
- old
+ new
@@ -1,331 +1,125 @@
--- # vim: syntax=yaml
-incar_default:
- SYSTEM: "generated by VaspUtils::Incar"
- PREC: "High"
- IBRION: "2"
- NSW: "100"
- ISIF: "2"
- ENCUT: "400"
- NELM: "60"
- NELMIN: "2"
- EDIFF: "1.0e-05"
- EDIFFG: "-0.02"
- VOSKOWN: "1"
- NBLOCK: "1"
- ISPIN: "1"
- INIWAV: "1"
- ISTART: "1"
- ICHARG: "1"
- LWAVE: ".TRUE."
- LCHARG: ".TRUE."
- ISMEAR: "0"
- SIGMA: "0.1"
- IALGO: "38"
- LREAL: "Auto"
+#incar_default:
+# SYSTEM: "generated by VaspUtils::Incar"
+# PREC: "High"
+# IBRION: "2"
+# NSW: "100"
+# ISIF: "2"
+# ENCUT: "400"
+# NELM: "60"
+# NELMIN: "2"
+# EDIFF: "1.0e-05"
+# EDIFFG: "-0.02"
+# VOSKOWN: "1"
+# NBLOCK: "1"
+# ISPIN: "1"
+# INIWAV: "1"
+# ISTART: "1"
+# ICHARG: "1"
+# LWAVE: ".TRUE."
+# LCHARG: ".TRUE."
+# ISMEAR: "0"
+# SIGMA: "0.1"
+# IALGO: "38"
+# LREAL: "Auto"
-potcar_dir: /usr/local/calc/potcar/potpaw_PBE.52
-element_potcar:
+potcar_dir: "/home/ippei/opt/vasp/potcar/potpaw_PBE.52"
+
+default_potcar:
Ac: Ac # 11.0000000000000
Ag: Ag_pv # 17.0000000000000
- #Al: Al # 3.00000000000000
- #Al: Al_GW # 3.00000000000000
Al: Al_sv_GW # 11.0000000000000
Am: Am # 17.0000000000000
- #Ar: Ar # 8.00000000000000
Ar: Ar_GW # 8.00000000000000
- #As: As # 5.00000000000000
- #As: As_GW # 5.00000000000000
As: As_d # 15.0000000000000
- #At: At # 7.00000000000000
At: At_d # 17.0000000000000
- #Au: Au # 11.0000000000000
- #Au: Au_GW # 11.0000000000000
Au: Au_pv_GW # 17.0000000000000
B : B # 3.00000000000000
- #B : B_GW # 3.00000000000000
- #B : B_h # 3.00000000000000
- #B : B_s # 3.00000000000000
Ba: Ba_sv # 10.0000000000000
- #Ba: Ba_sv_GW # 10.0000000000000
- #Be: Be # 2.00000000000000
- #Be: Be_GW # 2.00000000000000
- #Be: Be_sv # 4.00000000000000
- #Be: Be_sv_GW # 4.00000000000000
- #Bi: Bi # 5.00000000000000
- #Bi: Bi_GW # 5.00000000000000
Bi: Bi_d # 15.0000000000000
- #Bi: Bi_d_GW # 15.0000000000000
Br: Br # 7.00000000000000
- #Br: Br_GW # 7.00000000000000
C : C # 4.00000000000000
- #C : C_GW # 4.00000000000000
- #C : C_GW_new # 4.00000000000000
- #C : C_h # 4.00000000000000
- #C : C_s # 4.00000000000000
- #Ca: Ca_pv # 8.00000000000000
Ca: Ca_sv # 10.0000000000000
- #Ca: Ca_sv_GW # 10.0000000000000
- #Cd: Cd # 12.0000000000000
- #Cd: Cd_GW # 12.0000000000000
- #Cd: Cd_pv_GW # 18.0000000000000
Cd: Cd_sv_GW # 20.0000000000000
Ce: Ce # 12.0000000000000
- #Ce: Ce_3 # 11.0000000000000
- #Ce: Ce_GW # 12.0000000000000
- #Ce: Ce_h # 12.0000000000000
Cl: Cl # 7.00000000000000
- #Cl: Cl_GW # 7.00000000000000
- #Cl: Cl_h # 7.00000000000000
Cm: Cm # 18.0000000000000
- #Co: Co # 9.00000000000000
- #Co: Co_GW # 9.00000000000000
- #Co: Co_pv # 15.0000000000000
Co: Co_sv # 17.0000000000000
- #Co: Co_sv_GW # 17.0000000000000
- #Cr: Cr # 6.00000000000000
- #Cr: Cr_pv # 12.0000000000000
Cr: Cr_sv # 14.0000000000000
- #Cr: Cr_sv_GW # 14.0000000000000
Cs: Cs_sv # 9.00000000000000
- #Cs: Cs_sv_GW # 9.00000000000000
- #Cu: Cu # 11.0000000000000
- #Cu: Cu_GW # 11.0000000000000
Cu: Cu_pv # 17.0000000000000
- #Cu: Cu_pv_GW # 17.0000000000000
Dy: Dy # 20.0000000000000
- #Dy: Dy_3 # 9.00000000000000
Er: Er # 22.0000000000000
- #Er: Er_2 # 8.00000000000000
- #Er: Er_3 # 9.00000000000000
Eu: Eu # 17.0000000000000
- #Eu: Eu_2 # 8.00000000000000
- #Eu: Eu_3 # 9.00000000000000
F : F # 7.00000000000000
- #F : F_GW # 7.00000000000000
- #F : F_GW_new # 7.00000000000000
- #F : F_h # 7.00000000000000
- #F : F_s # 7.00000000000000
- #Fe: Fe # 8.00000000000000
- #Fe: Fe_GW # 8.00000000000000
- #Fe: Fe_pv # 14.0000000000000
Fe: Fe_sv # 16.0000000000000
- #Fe: Fe_sv_GW # 16.0000000000000
Fr: Fr_sv # 9.00000000000000
- #Ga: Ga # 3.00000000000000
- #Ga: Ga_GW # 3.00000000000000
- #Ga: Ga_d # 13.0000000000000
- #Ga: Ga_d_GW # 13.0000000000000
- #Ga: Ga_h # 13.0000000000000
- #Ga: Ga_pv_GW # 19.0000000000000
Ga: Ga_sv_GW # 21.0000000000000
Gd: Gd # 18.0000000000000
- #Gd: Gd_3 # 9.00000000000000
- #Ge: Ge # 4.00000000000000
- #Ge: Ge_GW # 4.00000000000000
- #Ge: Ge_d # 14.0000000000000
- #Ge: Ge_d_GW # 14.0000000000000
- #Ge: Ge_h # 14.0000000000000
Ge: Ge_sv_GW # 22.0000000000000
- #H : H.5 # 0.500000000000000
- #H : H.25 # 0.250000000000000
- #H : H.33 # 0.330000000000000
- #H : H.42 # 0.420000000000000
- #H : H.58 # 0.580000000000000
- #H : H.66 # 0.660000000000000
- #H : H.75 # 0.750000000000000
H : H # 1.00000000000000
- #H : H1.5 # 1.50000000000000
- #H : H1.25 # 1.25000000000000
- #H : H1.33 # 1.33000000000000
- #H : H1.66 # 1.66000000000000
- #H : H1.75 # 1.75000000000000
- #H : H_AE # 1.0000000000000000
- #H : H_GW # 1.00000000000000
- #H : H_h # 1.00000000000000
- #H : H_h_GW # 1.00000000000000
- #H : H_s # 1.00000000000000
He: He # 2.00000000000000
- #He: He_GW # 2.00000000000000
- #Hf: Hf # 4.00000000000000
- #Hf: Hf_pv # 10.0000000000000
Hf: Hf_sv # 12.0000000000000
- #Hf: Hf_sv_GW # 12.0000000000000
Hg: Hg # 12.0000000000000
Ho: Ho # 21.0000000000000
- #Ho: Ho_3 # 9.00000000000000
I : I # 7.00000000000000
- #I : I_GW # 7.00000000000000
- #In: In # 3.00000000000000
In: In_d # 13.0000000000000
- #In: In_d_GW # 13.0000000000000
- #Ir: Ir # 9.00000000000000
Ir: Ir_sv_GW # 17.0000000000000
- #K : K_pv # 7.00000000000000
K : K_sv # 9.00000000000000
- #K : K_sv_GW # 9.00000000000000
Kr: Kr # 8.00000000000000
- #Kr: Kr_GW # 8.00000000000000
La: La # 11.0000000000000
- #La: La_s # 9.00000000000000
- #Li: Li # 1.00000000000000
- #Li: Li_AE_GW # 3.00000000000000
- #Li: Li_GW # 1.00000000000000
Li: Li_sv # 3.00000000000000
- #Li: Li_sv_GW # 3.00000000000000
Lu: Lu # 25.0000000000000
- #Lu: Lu_3 # 9.00000000000000
- #Mg: Mg # 2.00000000000000
- #Mg: Mg_GW # 2.00000000000000
- #Mg: Mg_pv # 8.00000000000000
- #Mg: Mg_pv_GW # 8.00000000000000
Mg: Mg_sv # 10.0000000000000
- #Mg: Mg_sv_GW # 10.0000000000000
- #Mn: Mn # 7.00000000000000
- #Mn: Mn_GW # 7.00000000000000
- #Mn: Mn_pv # 13.0000000000000
Mn: Mn_sv # 15.0000000000000
- #Mn: Mn_sv_GW # 15.0000000000000
- #Mo: Mo # 6.00000000000000
- #Mo: Mo_pv # 12.0000000000000
Mo: Mo_sv # 14.0000000000000
- #Mo: Mo_sv_GW # 14.0000000000000
N : N # 5.00000000000000
- #N : N_GW # 5.00000000000000
- #N : N_GW_new # 5.00000000000000
- #N : N_h # 5.00000000000000
- #N : N_s # 5.00000000000000
- #N : N_s_GW # 5.00000000000000
- #Na: Na # 1.00000000000000
- #Na: Na_pv # 7.00000000000000
Na: Na_sv # 9.00000000000000
- #Na: Na_sv_GW # 9.00000000000000
- #Nb: Nb_pv # 11.0000000000000
Nb: Nb_sv # 13.0000000000000
- #Nb: Nb_sv_GW # 13.0000000000000
Nd: Nd # 14.0000000000000
- #Nd: Nd_3 # 11.0000000000000
Ne: Ne # 8.00000000000000
- #Ne: Ne_GW # 8.00000000000000
- #Ne: Ne_GW_soft # 8.00000000000000
- #Ni: Ni # 10.0000000000000
- #Ni: Ni_GW # 10.0000000000000
- #Ni: Ni_pv # 16.0000000000000
Ni: Ni_sv_GW # 18.0000000000000
Np: Np # 15.0000000000000
- #Np: Np_s # 15.0000000000000
O : O # 6.00000000000000
- #O : O_GW # 6.00000000000000
- #O : O_GW_new # 6.00000000000000
- #O : O_h # 6.00000000000000
- #O : O_s # 6.00000000000000
- #O : O_s_GW # 6.00000000000000
- #Os: Os # 8.00000000000000
- #Os: Os_pv # 14.0000000000000
Os: Os_sv_GW # 16.0000000000000
P : P # 5.00000000000000
- #P : P_GW # 5.00000000000000
- #P : P_h # 5.00000000000000
Pa: Pa # 13.0000000000000
- #Pa: Pa_s # 11.0000000000000
- #Pb: Pb # 4.00000000000000
Pb: Pb_d # 14.0000000000000
- #Pb: Pb_d_GW # 14.0000000000000
- #Pd: Pd # 10.0000000000000
- #Pd: Pd_GW # 10.0000000000000
Pd: Pd_pv # 16.0000000000000
Pm: Pm # 15.0000000000000
- #Pm: Pm_3 # 11.0000000000000
- #Po: Po # 6.00000000000000
Po: Po_d # 16.0000000000000
Pr: Pr # 13.0000000000000
- #Pr: Pr_3 # 11.0000000000000
- #Pt: Pt # 10.0000000000000
- #Pt: Pt_GW # 10.0000000000000
- #Pt: Pt_pv # 16.0000000000000
- #Pt: Pt_pv_GW # 16.0000000000000
Pt: Pt_sv_GW # 18.0000000000000
Pu: Pu # 16.0000000000000
- #Pu: Pu_s # 16.0000000000000
Ra: Ra_sv # 10.0000000000000
- #Rb: Rb_pv # 7.00000000000000
Rb: Rb_sv # 9.00000000000000
- #Rb: Rb_sv_GW # 9.00000000000000
- #Re: Re # 7.00000000000000
- #Re: Re_pv # 13.0000000000000
Re: Re_sv_GW # 15.0000000000000
- #Rh: Rh # 9.00000000000000
- #Rh: Rh_GW # 9.00000000000000
- #Rh: Rh_pv # 15.0000000000000
- #Rh: Rh_pv_GW # 15.0000000000000
Rh: Rh_sv_GW # 17.0000000000000
Rn: Rn # 8.00000000000000
- #Ru: Ru # 8.00000000000000
- #Ru: Ru_pv # 14.0000000000000
- #Ru: Ru_pv_GW # 14.0000000000000
Ru: Ru_sv # 16.0000000000000
- #Ru: Ru_sv_GW # 16.0000000000000
S : S # 6.00000000000000
- #S : S_GW # 6.00000000000000
- #S : S_h # 6.00000000000000
- #Sb: Sb # 5.00000000000000
- #Sb: Sb_GW # 5.00000000000000
Sb: Sb_d_GW # 15.0000000000000
- #Sc: Sc # 3.00000000000000
Sc: Sc_sv # 11.0000000000000
- #Sc: Sc_sv_GW # 11.0000000000000
Se: Se # 6.00000000000000
- #Se: Se_GW # 6.00000000000000
- #Si: Si # 4.00000000000000
- #Si: Si_GW # 4.00000000000000
Si: Si_sv_GW # 12.0000000000000
Sm: Sm # 16.0000000000000
- #Sm: Sm_3 # 11.0000000000000
- #Sn: Sn # 4.00000000000000
Sn: Sn_d # 14.0000000000000
- #Sn: Sn_d_GW # 14.0000000000000
Sr: Sr_sv # 10.0000000000000
- #Sr: Sr_sv_GW # 10.0000000000000
- #Ta: Ta # 5.00000000000000
- #Ta: Ta_pv # 11.0000000000000
Ta: Ta_sv_GW # 13.0000000000000
Tb: Tb # 19.0000000000000
- #Tb: Tb_3 # 9.00000000000000
- #Tc: Tc # 7.00000000000000
- #Tc: Tc_pv # 13.0000000000000
Tc: Tc_sv # 15.0000000000000
- #Tc: Tc_sv_GW # 15.0000000000000
Te: Te # 6.00000000000000
- #Te: Te_GW # 6.00000000000000
Th: Th # 12.0000000000000
- #Th: Th_s # 10.0000000000000
- #Ti: Ti # 4.00000000000000
- #Ti: Ti_pv # 10.0000000000000
Ti: Ti_sv # 12.0000000000000
- #Ti: Ti_sv_GW # 12.0000000000000
- #Tl: Tl # 3.00000000000000
Tl: Tl_d # 13.0000000000000
Tm: Tm # 23.0000000000000
- #Tm: Tm_3 # 9.00000000000000
U : U # 14.0000000000000
- #U : U_s # 14.0000000000000
- #V : V # 5.00000000000000
- #V : V_pv # 11.0000000000000
V : V_sv # 13.0000000000000
- #V : V_sv_GW # 13.0000000000000
- #W : W # 6.00000000000000
- #W : W_pv # 12.0000000000000
W : W_sv_GW # 14.0000000000000
Xe: Xe # 8.00000000000000
- #Xe: Xe_GW # 8.00000000000000
Y : Y_sv # 11.0000000000000
- #Y : Y_sv_GW # 11.0000000000000
Yb: Yb # 24.0000000000000
- #Yb: Yb_2 # 8.00000000000000
- #Zn: Zn # 12.0000000000000
- #Zn: Zn_GW # 12.0000000000000
- #Zn: Zn_pv_GW # 18.0000000000000
Zn: Zn_sv_GW # 20.0000000000000
Zr: Zr_sv # 12.0000000000000
- #Zr: Zr_sv_GW # 12.0000000000000