======================================================= Calculate T dependence of semiconductor properties ======================================================= mode : T Files: dH input : input.xlsx Files: dH input : input.xlsx Output : input-out-A.txt Defects red from [input.xlsx] # of defect points: 2 # of defects : 8 Defect q N0(sites) Ndoped(cm^-3) dH0(eV) @ A dH0(eV) @ B V_Sr : 0.0 108 0 4.32985 9.74275 V_Sr : -1.0 108 0 4.89929 10.3122 V_Sr : -2.0 108 0 5.53111 10.944 V_O : 2.0 108 0 -0.212144 -5.62494 V_O : 1.0 108 0 2.89094 -2.52186 V_O : 0.0 108 0 6.2788 0.866 H_O : 1.0 108 0 5.84729 -4.97841 H_O : 0.0 108 0 11.2692 0.44345 To be analyzed for Point A VASP files : CAR dir : . INCAR : .\INCAR POSCAR : .\POSCAR CONTCAR : .\CONTCAR OUTCAR : .\OUTCAR Read [.\OUTCAR] Information in OUTCAR: ISPIN: 1 EF = 0.6243 eV corrected to 0 Read EV, EC, Eg from [.\EIGENVAL] k points in EIGENVAL: Crystal structure from [.\POSCAR] cell: 5.15199000 5.15199000 5.15199000 A 90.000000 90.000000 90.000000 volume: 136.749276 A^-3 Information in OUTCAR: ISPIN: 1 EF = 0.6243 eV corrected to 0 *** Read Total DOS from [.\DOSCAR] E range: -37.1993 - 14.9217, 0.1739999999999995 eV step Read EV, EC, Eg from [.\EIGENVAL] k points in EIGENVAL: *** Read Total DOS from [.\DOSCAR] DOS E range : -36.575 - 15.546, 0.1739999999999995 eV step DOS E range normalized to EV = 0: -36.123853000000004 - 15.997147, 0.1739999999999995 eV step *** Find band edges from eigenvalinf Band edges from EIGENVAL : EV= -0.451147 EC= 5.036355 Eg= 5.487502 EF0= 0.624300 eV Band edges normalized by EV = 0: EV= 0.000000 EC= 5.487502 Eg= 5.487502 EF0= 1.075447 eV EF dependence EF range: -0.2 - 5.687502, 0.05887502000000001 eV step T dependence T range: 300 - 600, 30.0 K step Integration configuration Integration E range: -3.0 - 3.0 eV, or EF+-6.0*kBT eV quad() parameters releps= 1e-05 nmaxdiv= 200 Calculate EF,eq with eps = 10000000000.0, nmaxiter = 0 EF,eq at 300 K = 1.43581 eV EF,eq at 300 K = 1.43581 eV ***point: V_Sr ( 0.0/ 0.0) EF= -0.2000 eV dH= 4.3299 eV iorder=0 idx=0 ***point: V_Sr ( 0.0/-1.0) EF= 0.5694 eV dH= 4.3299 eV iorder=0 idx=2 ***point: V_Sr ( 0.0/-2.0) EF= 0.6006 eV dH= 4.3299 eV iorder=1 idx=2 ***point: V_Sr (-1.0/-2.0) EF= 0.6318 eV dH= 4.2675 eV iorder=0 idx=2 ***point: V_Sr (-2.0/-2.0) EF= 5.6875 eV dH= -5.8439 eV iorder=0 idx=2 ***point: V_Sr ( 0.0/ 0.0) EF= -0.2000 eV dH= 4.3299 eV iorder=0 idx=0 ***point: V_Sr ( 0.0/-1.0) EF= 0.5694 eV dH= 4.3299 eV iorder=0 idx=2 ***point: V_Sr (-1.0/-2.0) EF= 0.6318 eV dH= 4.2675 eV iorder=0 idx=2 ***point: V_Sr (-2.0/-2.0) EF= 5.6875 eV dH= -5.8439 eV iorder=0 idx=2 ***point: V_O ( 2.0/ 2.0) EF= -0.2000 eV dH= -0.6121 eV iorder=0 idx=0 ***point: V_O ( 2.0/ 1.0) EF= 3.1031 eV dH= 5.9940 eV iorder=0 idx=2 ***point: V_O ( 2.0/ 0.0) EF= 3.2455 eV dH= 6.2788 eV iorder=1 idx=2 ***point: V_O ( 1.0/ 0.0) EF= 3.3879 eV dH= 6.2788 eV iorder=0 idx=2 ***point: V_O ( 0.0/ 0.0) EF= 5.6875 eV dH= 6.2788 eV iorder=0 idx=2 ***point: V_O ( 2.0/ 2.0) EF= -0.2000 eV dH= -0.6121 eV iorder=0 idx=0 ***point: V_O ( 2.0/ 1.0) EF= 3.1031 eV dH= 5.9940 eV iorder=0 idx=2 ***point: V_O ( 1.0/ 0.0) EF= 3.3879 eV dH= 6.2788 eV iorder=0 idx=2 ***point: V_O ( 0.0/ 0.0) EF= 5.6875 eV dH= 6.2788 eV iorder=0 idx=2 ***point: H_O ( 1.0/ 1.0) EF= -0.2000 eV dH= 5.6473 eV iorder=0 idx=0 ***point: H_O ( 1.0/ 0.0) EF= 5.4219 eV dH= 11.2692 eV iorder=0 idx=1 ***point: H_O ( 0.0/ 0.0) EF= 5.6875 eV dH= 11.2692 eV iorder=0 idx=1 ***point: H_O ( 1.0/ 1.0) EF= -0.2000 eV dH= 5.6473 eV iorder=0 idx=0 ***point: H_O ( 1.0/ 0.0) EF= 5.4219 eV dH= 11.2692 eV iorder=0 idx=1 ***point: H_O ( 0.0/ 0.0) EF= 5.6875 eV dH= 11.2692 eV iorder=0 idx=1 T(K) : EF(eV) ne(cm^-3) nh(cm^-3) V_Sr V_Sr V_Sr V_O V_O V_O H_O H_O 300: 1.43582 5.18831e-49 0 1.44391e-49 5.17553e-35 1.66136e-21 1.66067e-21 1.6276e-49 2.62281e-82 3.52591e-99 3.84545e-166 -1.38813e-24 330: 1.43582 4.2946e-43 0 5.91675e-43 1.00778e-29 1.91431e-17 1.91359e-17 6.59721e-43 1.01799e-72 4.67756e-88 6.23992e-149 -1.4541e-20 360: 1.43582 3.6484e-38 0 1.91661e-37 2.57758e-25 4.64127e-14 4.63965e-14 2.11774e-37 9.9668e-65 8.68913e-79 1.37101e-134 -3.23173e-17 390: 1.43582 5.37211e-34 0 8.81503e-33 1.38333e-21 3.39273e-11 3.39164e-11 9.66558e-33 5.75457e-58 6.05257e-71 1.87266e-122 -2.18068e-14 420: 1.50362 1.29781e-29 0 8.74611e-29 1.41715e-17 4.09744e-07 2.28045e-10 1.46343e-29 3.59375e-52 4.90782e-65 4.72332e-112 -8.19032e-07 450: 1.59858 1.63175e-25 3.22898e+06 2.54406e-25 8.53803e-14 0.0057357 2.9303e-10 4.14294e-27 3.78743e-47 3.21953e-60 4.888e-103 3.22898e+06 480: 1.69355 6.25411e-22 3.22898e+06 2.73071e-22 1.73348e-10 24.3568 3.6473e-10 5.78955e-25 9.40354e-43 5.27804e-56 3.77706e-95 3.22893e+06 510: 1.78853 9.0015e-19 3.22898e+06 1.28963e-19 1.43666e-07 38710.3 4.42433e-10 4.52468e-23 7.09882e-39 2.76254e-52 3.44488e-88 3.15156e+06 540: 1.83238 1.90797e-16 3.22898e+06 3.07272e-17 1.88119e-05 3.0142e+06 4.72688e-09 6.53567e-21 1.98703e-35 1.67504e-48 5.29492e-82 -2.79943e+06 570: 1.82446 7.94599e-15 3.87477e+07 4.11494e-15 0.000513872 1.80226e+07 3.24061e-07 1.60495e-18 2.412e-32 1.16511e-44 1.81683e-76 2.70249e+06 600: 1.82233 2.52517e-13 2.25412e+08 3.37691e-13 0.0112785 1.12728e+08 1.1637e-05 2.03234e-16 1.43924e-29 2.9913e-41 1.7427e-71 -44683.1