Parameters Action: PlotHf-EF CARDir: PbSnS2 EA: 0.43 EC: ED: 0.4075 EV: 0 Emax: 1.2 Emin: 0 HfKey: Hf0(Sn-rich) IsPrint: 1 NA: 0 ND: 1.03E+21 OutDOSCSV: dos.csv OutDefectDensityCSV: Nd-EF.csv OutHfCSV: Hf-EF.csv OutputCSV: out.csv SEPS: 1.00E+03 T: 600 Tmax: 300 Tmin: 220 Tstep: 20 nE: 101 nMaxIter: 300 xEPS: 1.00E-15 Defects V_S: q=0: : kB E0: 0 Hf0: 1.156741905 Hf0(S-rich): 1.870658164 Hf0(Sn-rich): 1.156741905 Hf00: 1.156741905 N0: 2.00E+22 Name: V_S Site: S dS: 10 q: 0 q=1: : kB E0: 0 Hf0: 0.651429288 Hf0(S-rich): 1.365345547 Hf0(Sn-rich): 0.651429288 Hf00: 0.651429288 N0: 2.00E+22 Name: V_S Site: S dS: 10 q: 1 q=2: : kB E0: 0 Hf0: -0.004288567 Hf0(S-rich): 0.709627692 Hf0(Sn-rich): -0.004288567 Hf00: -0.004288567 N0: 2.00E+22 Name: V_S Site: S dS: 10 q: 2 q=-1: : kB E0: 0 Hf0: 2.271483408 Hf0(S-rich): 2.985399667 Hf0(Sn-rich): 2.271483408 Hf00: 2.271483408 N0: 2.00E+22 Name: V_S Site: S dS: 10 q: -1 q=-2: : kB E0: 0 Hf0: 3.556999423 Hf0(S-rich): 4.270915682 Hf0(Sn-rich): 3.556999423 Hf00: 3.556999423 N0: 2.00E+22 Name: V_S Site: S dS: 10 q: -2 V_Sn: q=0: : kB E0: 0 Hf0: 2.240911688 Hf0(S-rich): 1.526316738 Hf0(Sn-rich): 2.240911688 Hf00: 2.240911688 N0: 9.98E+21 Name: V_Sn Site: Sn dS: 10 q: 0 q=-1: : kB E0: 0 Hf0: 2.675794871 Hf0(S-rich): 1.961199922 Hf0(Sn-rich): 2.675794871 Hf00: 2.675794871 N0: 9.98E+21 Name: V_Sn Site: Sn dS: 10 q: -1 q=-2: : kB E0: 0 Hf0: 2.852078336 Hf0(S-rich): 2.137483386 Hf0(Sn-rich): 2.852078336 Hf00: 2.852078336 N0: 9.98E+21 Name: V_Sn Site: Sn dS: 10 q: -2 V_Pb: q=0: : kB E0: 0 Hf0: 2.60049292 Hf0(S-rich): 1.887255352 Hf0(Sn-rich): 2.60049292 Hf00: 2.60049292 N0: 9.98E+21 Name: V_Pb Site: Pb dS: 10 q: 0 q=-1: : kB E0: 0 Hf0: 2.586518863 Hf0(S-rich): 1.873281295 Hf0(Sn-rich): 2.586518863 Hf00: 2.586518863 N0: 9.98E+21 Name: V_Pb Site: Pb dS: 10 q: -1 q=-2: : kB E0: 0 Hf0: 2.747795748 Hf0(S-rich): 2.03455818 Hf0(Sn-rich): 2.747795748 Hf00: 2.747795748 N0: 9.98E+21 Name: V_Pb Site: Pb dS: 10 q: -2 S_i: q=0: : kB E0: 0 Hf0: 1.868388425 Hf0(S-rich): 1.154472166 Hf0(Sn-rich): 1.868388425 Hf00: 1.868388425 N0: 3.99E+22 Name: S_i Site: i dS: 10 q: 0 q=-1: : kB E0: 0 Hf0: 3.149204118 Hf0(S-rich): 2.43528786 Hf0(Sn-rich): 3.149204118 Hf00: 3.149204118 N0: 3.99E+22 Name: S_i Site: i dS: 10 q: -1 q=-2: : kB E0: 0 Hf0: 4.661277123 Hf0(S-rich): 3.947360865 Hf0(Sn-rich): 4.661277123 Hf00: 4.661277123 N0: 3.99E+22 Name: S_i Site: i dS: 10 q: -2 Sn_i: q=0: : kB E0: 0 Hf0: 2.130138912 Hf0(S-rich): 2.844733862 Hf0(Sn-rich): 2.130138912 Hf00: 2.130138912 N0: 3.99E+22 Name: Sn_i Site: i dS: 10 q: 0 q=1: : kB E0: 0 Hf0: 1.003692225 Hf0(S-rich): 1.718287175 Hf0(Sn-rich): 1.003692225 Hf00: 1.003692225 N0: 3.99E+22 Name: Sn_i Site: i dS: 10 q: 1 q=2: : kB E0: 0 Hf0: -0.03718903 Hf0(S-rich): 0.67740592 Hf0(Sn-rich): -0.03718903 Hf00: -0.03718903 N0: 3.99E+22 Name: Sn_i Site: i dS: 10 q: 2 Pb_i: q=0: : kB E0: 0 Hf0: 2.26112405 Hf0(S-rich): 2.974361618 Hf0(Sn-rich): 2.26112405 Hf00: 2.26112405 N0: 3.99E+22 Name: Pb_i Site: i dS: 10 q: 0 q=1: : kB E0: 0 Hf0: 1.169091173 Hf0(S-rich): 1.882328741 Hf0(Sn-rich): 1.169091173 Hf00: 1.169091173 N0: 3.99E+22 Name: Pb_i Site: i dS: 10 q: 1 q=2: : kB E0: 0 Hf0: 0.108585928 Hf0(S-rich): 0.821823496 Hf0(Sn-rich): 0.108585928 Hf00: 0.108585928 N0: 3.99E+22 Name: Pb_i Site: i dS: 10 q: 2 S_Sn: q=0: : kB E0: 0 Hf0: 3.733889243 Hf0(S-rich): 2.305378035 Hf0(Sn-rich): 3.733889243 Hf00: 3.733889243 N0: 9.98E+21 Name: S_Sn Site: Sn dS: 10 q: 0 q=1: : kB E0: 0 Hf0: 2.849877236 Hf0(S-rich): 1.421366028 Hf0(Sn-rich): 2.849877236 Hf00: 2.849877236 N0: 9.98E+21 Name: S_Sn Site: Sn dS: 10 q: 1 q=2: : kB E0: 0 Hf0: 2.674570411 Hf0(S-rich): 1.246059203 Hf0(Sn-rich): 2.674570411 Hf00: 2.674570411 N0: 9.98E+21 Name: S_Sn Site: Sn dS: 10 q: 2 q=-1: : kB E0: 0 Hf0: 4.231149356 Hf0(S-rich): 2.802638148 Hf0(Sn-rich): 4.231149356 Hf00: 4.231149356 N0: 9.98E+21 Name: S_Sn Site: Sn dS: 10 q: -1 q=-2: : kB E0: 0 Hf0: 4.839665801 Hf0(S-rich): 3.411154593 Hf0(Sn-rich): 4.839665801 Hf00: 4.839665801 N0: 9.98E+21 Name: S_Sn Site: Sn dS: 10 q: -2 S_Pb: q=0: : kB E0: 0 Hf0: 3.276413655 Hf0(S-rich): 1.849259828 Hf0(Sn-rich): 3.276413655 Hf00: 3.276413655 N0: 9.98E+21 Name: S_Pb Site: Pb dS: 10 q: 0 q=1: : kB E0: 0 Hf0: 3.148905338 Hf0(S-rich): 1.721751512 Hf0(Sn-rich): 3.148905338 Hf00: 3.148905338 N0: 9.98E+21 Name: S_Pb Site: Pb dS: 10 q: 1 q=2: : kB E0: 0 Hf0: 3.206706773 Hf0(S-rich): 1.779552947 Hf0(Sn-rich): 3.206706773 Hf00: 3.206706773 N0: 9.98E+21 Name: S_Pb Site: Pb dS: 10 q: 2 q=-1: : kB E0: 0 Hf0: 4.344540208 Hf0(S-rich): 2.917386382 Hf0(Sn-rich): 4.344540208 Hf00: 4.344540208 N0: 9.98E+21 Name: S_Pb Site: Pb dS: 10 q: -1 q=-2: : kB E0: 0 Hf0: 4.976285183 Hf0(S-rich): 3.549131357 Hf0(Sn-rich): 4.976285183 Hf00: 4.976285183 N0: 9.98E+21 Name: S_Pb Site: Pb dS: 10 q: -2 Sn_S: q=0: : kB E0: 0 Hf0: 1.323456687 Hf0(S-rich): 2.751967895 Hf0(Sn-rich): 1.323456687 Hf00: 1.323456687 N0: 2.00E+22 Name: Sn_S Site: S dS: 10 q: 0 q=-1: : kB E0: 0 Hf0: 2.08629942 Hf0(S-rich): 3.514810629 Hf0(Sn-rich): 2.08629942 Hf00: 2.08629942 N0: 2.00E+22 Name: Sn_S Site: S dS: 10 q: -1 q=-2: : kB E0: 0 Hf0: 3.005995315 Hf0(S-rich): 4.434506524 Hf0(Sn-rich): 3.005995315 Hf00: 3.005995315 N0: 2.00E+22 Name: Sn_S Site: S dS: 10 q: -2 q=-3: : kB E0: 0 Hf0: 4.312578916 Hf0(S-rich): 5.741090125 Hf0(Sn-rich): 4.312578916 Hf00: 4.312578916 N0: 2.00E+22 Name: Sn_S Site: S dS: 10 q: -3 Pb_S: q=0: : kB E0: 0 Hf0: 1.543130935 Hf0(S-rich): 2.970284762 Hf0(Sn-rich): 1.543130935 Hf00: 1.543130935 N0: 2.00E+22 Name: Pb_S Site: S dS: 10 q: 0 q=-1: : kB E0: 0 Hf0: 2.426049328 Hf0(S-rich): 3.853203155 Hf0(Sn-rich): 2.426049328 Hf00: 2.426049328 N0: 2.00E+22 Name: Pb_S Site: S dS: 10 q: -1 q=-2: : kB E0: 0 Hf0: 3.417166463 Hf0(S-rich): 4.84432029 Hf0(Sn-rich): 3.417166463 Hf00: 3.417166463 N0: 2.00E+22 Name: Pb_S Site: S dS: 10 q: -2 q=-3: : kB E0: 0 Hf0: 4.730307224 Hf0(S-rich): 6.157461051 Hf0(Sn-rich): 4.730307224 Hf00: 4.730307224 N0: 2.00E+22 Name: Pb_S Site: S dS: 10 q: -3 Action [PlotHf-EF] Make Hf-EF data for plotting most stable charge states V_S: q=0: q=1: q=2: q=-1: q=-2: V_Sn: q=0: q=-1: q=-2: V_Pb: q=0: q=-1: q=-2: S_i: q=0: q=-1: q=-2: Sn_i: q=0: q=1: q=2: Pb_i: q=0: q=1: q=2: S_Sn: q=0: q=1: q=2: q=-1: q=-2: S_Pb: q=0: q=1: q=2: q=-1: q=-2: Sn_S: q=0: q=-1: q=-2: q=-3: Pb_S: q=0: q=-1: q=-2: q=-3: