======================================================= Calculate T dependence of semiconductor properties ======================================================= mode : T Files: dH input : input.xlsx Files: dH input : input.xlsx Output : input-out-B.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 B 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 = 5.30141 eV EF,eq at 300 K = 5.30141 eV ***point: V_Sr ( 0.0/ 0.0) EF= -0.2000 eV dH= 9.7428 eV iorder=0 idx=0 ***point: V_Sr ( 0.0/-1.0) EF= 0.5694 eV dH= 9.7428 eV iorder=0 idx=2 ***point: V_Sr ( 0.0/-2.0) EF= 0.6006 eV dH= 9.7428 eV iorder=1 idx=2 ***point: V_Sr (-1.0/-2.0) EF= 0.6318 eV dH= 9.6804 eV iorder=0 idx=2 ***point: V_Sr (-2.0/-2.0) EF= 5.6875 eV dH= -0.4310 eV iorder=0 idx=2 ***point: V_Sr ( 0.0/ 0.0) EF= -0.2000 eV dH= 9.7428 eV iorder=0 idx=0 ***point: V_Sr ( 0.0/-1.0) EF= 0.5694 eV dH= 9.7428 eV iorder=0 idx=2 ***point: V_Sr (-1.0/-2.0) EF= 0.6318 eV dH= 9.6804 eV iorder=0 idx=2 ***point: V_Sr (-2.0/-2.0) EF= 5.6875 eV dH= -0.4310 eV iorder=0 idx=2 ***point: V_O ( 2.0/ 2.0) EF= -0.2000 eV dH= -6.0249 eV iorder=0 idx=0 ***point: V_O ( 2.0/ 1.0) EF= 3.1031 eV dH= 0.5812 eV iorder=0 idx=2 ***point: V_O ( 2.0/ 0.0) EF= 3.2455 eV dH= 0.8660 eV iorder=1 idx=2 ***point: V_O ( 1.0/ 0.0) EF= 3.3879 eV dH= 0.8660 eV iorder=0 idx=2 ***point: V_O ( 0.0/ 0.0) EF= 5.6875 eV dH= 0.8660 eV iorder=0 idx=2 ***point: V_O ( 2.0/ 2.0) EF= -0.2000 eV dH= -6.0249 eV iorder=0 idx=0 ***point: V_O ( 2.0/ 1.0) EF= 3.1031 eV dH= 0.5812 eV iorder=0 idx=2 ***point: V_O ( 1.0/ 0.0) EF= 3.3879 eV dH= 0.8660 eV iorder=0 idx=2 ***point: V_O ( 0.0/ 0.0) EF= 5.6875 eV dH= 0.8660 eV iorder=0 idx=2 ***point: H_O ( 1.0/ 1.0) EF= -0.2000 eV dH= -5.1784 eV iorder=0 idx=0 ***point: H_O ( 1.0/ 0.0) EF= 5.4219 eV dH= 0.4435 eV iorder=0 idx=1 ***point: H_O ( 0.0/ 0.0) EF= 5.6875 eV dH= 0.4435 eV iorder=0 idx=1 ***point: H_O ( 1.0/ 1.0) EF= -0.2000 eV dH= -5.1784 eV iorder=0 idx=0 ***point: H_O ( 1.0/ 0.0) EF= 5.4219 eV dH= 0.4435 eV iorder=0 idx=1 ***point: H_O ( 0.0/ 0.0) EF= 5.6875 eV dH= 0.4435 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: 5.30142 2.75055e+16 0 1.6864e-140 5.25199e-61 1.46481e+18 1.87394e-60 1.59576e-23 2.23429e+09 2.95808e+18 2.80308e+16 9.4868e+14 330: 5.30087 2.74641e+16 0 1.27496e-125 2.31142e-53 4.67327e+18 7.78085e-53 2.85519e-19 4.68937e+10 9.37641e+18 1.33135e+17 2.40481e+15 360: 5.3003 2.71499e+16 0 3.18704e-113 5.39733e-47 1.22382e+19 1.7361e-46 9.97867e-16 5.91384e+11 2.44967e+19 4.86724e+17 -6.79622e+15 390: 5.2997 2.65714e+16 0 9.82362e-103 1.31471e-41 2.74985e+19 4.07684e-41 9.90827e-13 5.03083e+12 5.50358e+19 1.45218e+18 1.2127e+16 420: 5.2991 2.57463e+16 0 9.55159e-94 5.41119e-37 5.47025e+19 1.62613e-36 3.64857e-10 3.13269e+13 1.0947e+20 3.68359e+18 3.92417e+16 450: 5.29851 2.46885e+16 0 5.82877e-86 5.3526e-33 9.83899e+19 1.56536e-32 6.05577e-08 1.51482e+14 1.96878e+20 8.17887e+18 7.35062e+16 480: 5.29791 2.34187e+16 0 3.73751e-79 1.65622e-29 1.62449e+20 4.72969e-29 5.24085e-06 5.94214e+14 3.25033e+20 1.62369e+19 1.11702e+17 510: 5.29731 2.19629e+16 0 3.7335e-73 1.96053e-26 2.4901e+20 5.48234e-26 0.000264287 1.95454e+15 4.9819e+20 2.9284e+19 1.48633e+17 540: 5.29672 2.03506e+16 0 7.89349e-68 1.03846e-23 3.57552e+20 2.8502e-23 0.00846838 5.53253e+15 7.15303e+20 4.85884e+19 1.77994e+17 570: 5.29612 1.86127e+16 0 4.50164e-63 2.78713e-21 4.84634e+20 7.52297e-21 0.184721 1.37635e+16 9.6948e+20 7.49512e+19 1.93702e+17 600: 5.29552 1.67807e+16 0 8.41522e-59 4.19035e-19 6.2443e+20 1.11418e-18 2.90112 3.06305e+16 1.24907e+21 1.08493e+20 1.91232e+17