example/dot.vasputils in vasputils-0.0.12 vs example/dot.vasputils in vasputils-0.1.1
- old
+ new
@@ -1,125 +1,154 @@
--- # 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:
+ base:
+ SYSTEM: "Generated by VaspUtils::Incar"
+ PREC: "High"
+ NELM: 60
+ NELMIN: 2
+ EDIFF: 1.0e-05
+ VOSKOWN: 1
+ NBLOCK: 1
+ INIWAV: 1
+ ISTART: 1
+ ICHARG: 1
+ LWAVE: false
+ LCHARG: false
+ IALGO: 38
+ LREAL: "Auto"
+ ISMEAR: -5 #tetrahedron method with Blöchl corrections
+ singlepoint:
+ IBRION: -1
+ NSW: 0
+
+ inner_relax:
+ IBRION: 2
+ NSW: 100
+ ISIF: 2
+ EDIFFG: -0.02
+
+ full_relax:
+ IBRION: 2
+ NSW: 100
+ ISIF: 3
+ EDIFFG: -0.02
+
+ spin1:
+ ISPIN: 1
+
+ spin2:
+ ISPIN: 2
+
+ metal_geomopt:
+ ISMEAR: 1 #method of Methfessel-Paxton order 1
+ SIGMA: 0.1
+
+ non_metal_geomopt:
+ ISMEAR: 0 #Gaussian smearing
+ SIGMA: 0.1
+
+
potcar_dir: "/home/ippei/opt/vasp/potcar/potpaw_PBE.52"
+# recommended potential is shown in
+# http://cms.mpi.univie.ac.at/vasp/vasp/Recommended_PAW_potentials_DFT_calculations_using_vasp_5_2.html
+#Element (and appendix) default cutoff ENMAX (eV) valency
default_potcar:
- Ac: Ac # 11.0000000000000
- Ag: Ag_pv # 17.0000000000000
- Al: Al_sv_GW # 11.0000000000000
- Am: Am # 17.0000000000000
- Ar: Ar_GW # 8.00000000000000
- As: As_d # 15.0000000000000
- At: At_d # 17.0000000000000
- Au: Au_pv_GW # 17.0000000000000
- B : B # 3.00000000000000
- Ba: Ba_sv # 10.0000000000000
- Bi: Bi_d # 15.0000000000000
- Br: Br # 7.00000000000000
- C : C # 4.00000000000000
- Ca: Ca_sv # 10.0000000000000
- Cd: Cd_sv_GW # 20.0000000000000
- Ce: Ce # 12.0000000000000
- Cl: Cl # 7.00000000000000
- Cm: Cm # 18.0000000000000
- Co: Co_sv # 17.0000000000000
- Cr: Cr_sv # 14.0000000000000
- Cs: Cs_sv # 9.00000000000000
- Cu: Cu_pv # 17.0000000000000
- Dy: Dy # 20.0000000000000
- Er: Er # 22.0000000000000
- Eu: Eu # 17.0000000000000
- F : F # 7.00000000000000
- Fe: Fe_sv # 16.0000000000000
- Fr: Fr_sv # 9.00000000000000
- Ga: Ga_sv_GW # 21.0000000000000
- Gd: Gd # 18.0000000000000
- Ge: Ge_sv_GW # 22.0000000000000
- H : H # 1.00000000000000
- He: He # 2.00000000000000
- Hf: Hf_sv # 12.0000000000000
- Hg: Hg # 12.0000000000000
- Ho: Ho # 21.0000000000000
- I : I # 7.00000000000000
- In: In_d # 13.0000000000000
- Ir: Ir_sv_GW # 17.0000000000000
- K : K_sv # 9.00000000000000
- Kr: Kr # 8.00000000000000
- La: La # 11.0000000000000
- Li: Li_sv # 3.00000000000000
- Lu: Lu # 25.0000000000000
- Mg: Mg_sv # 10.0000000000000
- Mn: Mn_sv # 15.0000000000000
- Mo: Mo_sv # 14.0000000000000
- N : N # 5.00000000000000
- Na: Na_sv # 9.00000000000000
- Nb: Nb_sv # 13.0000000000000
- Nd: Nd # 14.0000000000000
- Ne: Ne # 8.00000000000000
- Ni: Ni_sv_GW # 18.0000000000000
- Np: Np # 15.0000000000000
- O : O # 6.00000000000000
- Os: Os_sv_GW # 16.0000000000000
- P : P # 5.00000000000000
- Pa: Pa # 13.0000000000000
- Pb: Pb_d # 14.0000000000000
- Pd: Pd_pv # 16.0000000000000
- Pm: Pm # 15.0000000000000
- Po: Po_d # 16.0000000000000
- Pr: Pr # 13.0000000000000
- Pt: Pt_sv_GW # 18.0000000000000
- Pu: Pu # 16.0000000000000
- Ra: Ra_sv # 10.0000000000000
- Rb: Rb_sv # 9.00000000000000
- Re: Re_sv_GW # 15.0000000000000
- Rh: Rh_sv_GW # 17.0000000000000
- Rn: Rn # 8.00000000000000
- Ru: Ru_sv # 16.0000000000000
- S : S # 6.00000000000000
- Sb: Sb_d_GW # 15.0000000000000
- Sc: Sc_sv # 11.0000000000000
- Se: Se # 6.00000000000000
- Si: Si_sv_GW # 12.0000000000000
- Sm: Sm # 16.0000000000000
- Sn: Sn_d # 14.0000000000000
- Sr: Sr_sv # 10.0000000000000
- Ta: Ta_sv_GW # 13.0000000000000
- Tb: Tb # 19.0000000000000
- Tc: Tc_sv # 15.0000000000000
- Te: Te # 6.00000000000000
- Th: Th # 12.0000000000000
- Ti: Ti_sv # 12.0000000000000
- Tl: Tl_d # 13.0000000000000
- Tm: Tm # 23.0000000000000
- U : U # 14.0000000000000
- V : V_sv # 13.0000000000000
- W : W_sv_GW # 14.0000000000000
- Xe: Xe # 8.00000000000000
- Y : Y_sv # 11.0000000000000
- Yb: Yb # 24.0000000000000
- Zn: Zn_sv_GW # 20.0000000000000
- Zr: Zr_sv # 12.0000000000000
+ H : H #250 1
+ He: He #479 2
+ Li: Li_sv #499 3
+ Be: Be #248 2
+ B : B #319 3
+ C : C #400 4
+ N : N #400 5
+ O : O #400 6
+ F : F #400 7
+ Ne: Ne #344 8
+ Na: Na_pv #260 7
+ Mg: Mg #200 2
+ Al: Al #240 3
+ Si: Si #245 4
+ P : P #255 5
+ S : S #259 6
+ Cl: Cl #262 7
+ Ar: Ar #266 8
+ K : K_sv #259 9
+ Ca: Ca_sv #267 10
+ Sc: Sc_sv #223 11
+ Ti: Ti_sv #275 12
+ V : V_sv #264 13
+ Cr: Cr_pv #266 12
+ Mn: Mn_pv #270 13
+ Fe: Fe #268 8
+ Co: Co #268 9
+ Ni: Ni #270 10
+ Cu: Cu #295 11
+ Zn: Zn #277 12
+ Ga: Ga_d #283 13
+ Ge: Ge_d #310 14
+ As: As #209 5
+ Se: Se #212 6
+ Br: Br #216 7
+ Kr: Kr #185 8
+ Rb: Rb_sv #220 9
+ Sr: Sr_sv #229 10
+ Y : Y_sv #203 11
+ Zr: Zr_sv #230 12
+ Nb: Nb_sv #293 13
+ Mo: Mo_sv #243 14
+ Tc: Tc_pv #264 13
+ Ru: Ru_pv #240 14
+ Rh: Rh_pv #247 15
+ Pd: Pd #251 10
+ Ag: Ag #250 11
+ Cd: Cd #274 12
+ In: In_d #239 13
+ Sn: Sn_d #241 14
+ Sb: Sb #172 5
+ Te: Te #175 6
+ I : I #176 7
+ Xe: Xe #153 8
+ Cs: Cs_sv #220 9
+ Ba: Ba_sv #187 10
+ La: La #219 11
+ Ce: Ce #273 12
+ Pr: Pr_3 #182 11
+ Nd: Nd_3 #183 11
+ Pm: Pm_3 #177 11
+ Sm: Sm_3 #177 11
+ Eu: Eu_2 # 99 8
+ Gd: Gd_3 #154 9
+ Tb: Tb_3 #156 9
+ Dy: Dy_3 #156 9
+ Ho: Ho_3 #154 9
+ Er: Er_3 #155 9
+ Tm: Tm_3 #149 9
+ Yb: Yb_2 #113 8
+ Lu: Lu_3 #155 9
+ Hf: Hf_pv #220 10
+ Ta: Ta_pv #224 11
+ W : W_pv #223 12
+ Re: Re #226 7
+ Os: Os #228 8
+ Ir: Ir #211 9
+ Pt: Pt #230 10
+ Au: Au #230 11
+ Hg: Hg #233 12
+ Tl: Tl_d #237 13
+ Pb: Pb_d #238 14
+ Bi: Bi_d #243 15
+ Po: Po_d #265 16
+ At: At_d #266 17
+ Rn: Rn #152 8
+ Fr: Fr_sv #215 9
+ Ra: Ra_sv #237 10
+ Ac: Ac #172 11
+ Th: Th #247 12
+ Pa: Pa #252 13
+ U : U #253 14
+ Np: Np #254 15
+ Pu: Pu #254 16
+ Am: Am #256 17
+ Cm: Cm #258 18