infile : D:\tkProg\tkProg.main\tkprog_COE\Cp\SrTiO3-Cp.xlsx cif file : D:/tkProg/tkProg.main/tkprog_COE/Cp/SrTiO3.cif out xlsx file : D:\tkProg\tkProg.main\tkprog_COE\Cp\SrTiO3-Cp-fit.xlsx out xlsx TD file : D:\tkProg\tkProg.main\tkprog_COE\Cp\SrTiO3-Cp-TD.xlsx parameter file : D:\tkProg\tkProg.main\tkprog_COE\Cp\SrTiO3-Cp.in parameter backup file: D:\tkProg\tkProg.main\tkprog_COE\Cp\SrTiO3-Cp.in.bak mode: fit Read [D:\tkProg\tkProg.main\tkprog_COE\Cp\SrTiO3-Cp.in] i=0TD687.12562248191261 i=1Cp00.70529661350963720 Initial parameters TD : 500 optid=1 Cp0 : 0 optid=0 Fitting to Cp-T data by nonlinear least-squares method mode : fit infile : D:\tkProg\tkProg.main\tkprog_COE\Cp\SrTiO3-Cp.xlsx cif file: D:/tkProg/tkProg.main/tkprog_COE/Cp/SrTiO3.cif Tlabel : T(K) Cplabel: Cp (J/K/g) T fit range: -1e+100 - 1e+100 K method : nelder-mead maxiter : 300 tol : 0.0001 output interval : 1 graph update interval: 5 Read data from [D:\tkProg\tkProg.main\tkprog_COE\Cp\SrTiO3-Cp.xlsx] Read [D:\tkProg\tkProg.main\tkprog_COE\Cp\SrTiO3-Cp.xlsx] ndata_all=4181 T cal range: 0.0 - 671.23801 K TD : 500.0 K Cp0: 0.0 Read cif file from D:/tkProg/tkProg.main/tkprog_COE/Cp/SrTiO3.cif CrystalName = 'Sr (Ti O3)' SampleName = 'Strontium Titanate' Real space: cell: 3.90500000 3.90500000 3.90500000 A 90.000000 90.000000 90.000000 Atom types: O ( O) charge= -2.0000 [Z= 8 M=15.9994] Sr (Sr) charge= 2.0000 [Z= 38 M=87.6200] Ti (Ti) charge= 4.0000 [Z= 22 M=47.8800] Asymmetric atom sites: 0: Sr1: Sr2+ charge= 2.000 ( 0.000, 0.000, 0.000) occ= 1.0000 m=1 1: Ti1: Ti4+ charge= 4.000 ( 0.500, 0.500, 0.500) occ= 1.0000 m=1 2: O1: O2- charge=-2.000 ( 0.000, 0.500, 0.500) occ= 1.0000 m=3 Formura unit : 1 Unit cell weight : 183.498 Density : 5.117 g/cm^3 Atom density : 8.39667e+22 cm^-3 0.0272484 mol/g Dulong-Petit limit: 24.9435 J/K/mol 0.679671 J/K/g Fitting configuration: Fitting T range: -1e+100 - 1e+100 K Algorism:nelder-mead # of max interation:300 eps:0.0001 output interval:1 Calculate initial Cp-T plot Nonlinear least-squares fitting by [nelder-mead] tol=0.0001 ai0 =[500.0, 0.6796706010351087] optid=[1, 0] ai =[500.0] Optimizing parameters: optpk=[500.0] Minimize: iter: 0 TD : 575 K Cp0 : 0.6797 f= 0.00999454 iter: 1 TD : 575 K Cp0 : 0.6797 f= 0.00999454 iter: 2 TD : 575 K Cp0 : 0.6797 f= 0.00999454 iter: 3 TD : 581.2 K Cp0 : 0.6797 f= 0.00997276 iter: 4 TD : 578.1 K Cp0 : 0.6797 f= 0.00996747 iter: 5 TD : 579.7 K Cp0 : 0.6797 f= 0.00996605 iter: 6 TD : 578.9 K Cp0 : 0.6797 f= 0.00996574 iter: 7 TD : 579.3 K Cp0 : 0.6797 f= 0.00996564 iter: 8 TD : 579.1 K Cp0 : 0.6797 f= 0.00996563 iter: 9 TD : 579.2 K Cp0 : 0.6797 f= 0.00996562 iter: 10 TD : 579.2 K Cp0 : 0.6797 f= 0.00996562 iter: 11 TD : 579.2 K Cp0 : 0.6797 f= 0.00996562 iter: 12 TD : 579.2 K Cp0 : 0.6797 f= 0.00996562 iter: 13 TD : 579.2 K Cp0 : 0.6797 f= 0.00996562 iter: 14 TD : 579.2 K Cp0 : 0.6797 f= 0.00996562 iter: 15 TD : 579.2 K Cp0 : 0.6797 f= 0.00996562 iter: 16 TD : 579.2 K Cp0 : 0.6797 f= 0.00996562 iter: 17 TD : 579.2 K Cp0 : 0.6797 f= 0.00996562 iter: 18 TD : 579.2 K Cp0 : 0.6797 f= 0.00996562 iter: 19 TD : 579.2 K Cp0 : 0.6797 f= 0.00996562 iter: 20 TD : 579.2 K Cp0 : 0.6797 f= 0.00996562 Optimization terminated successfully. Current function value: 0.009966 Iterations: 21 Function evaluations: 42 Converged at iteration: 21 Final parameters TD : 579.2 K Cp0 : 0.6797 f= 0.00996562 Optimized at S2= 0.00996562: TD : 579.18091 optid=1 Cp0 : 0.6796706 optid=0 Dulong-Petit limit: 24.9435 J/K/mol 0.679671 J/K/g Final result i T Cp Cp(ini) Cp(fin) 0 303.1 0.5536 0.5955 0.5701 41 307.2 0.5571 0.5975 0.5727 82 311.1 0.5595 0.5994 0.5751 123 315 0.5621 0.6012 0.5774 164 318.9 0.5645 0.6029 0.5795 205 322.6 0.566 0.6046 0.5816 246 326.3 0.5683 0.6061 0.5836 287 329.9 0.5703 0.6076 0.5854 328 333.5 0.5725 0.609 0.5873 369 337 0.5743 0.6104 0.589 410 340.6 0.5762 0.6117 0.5907 451 344.1 0.5783 0.613 0.5923 492 347.6 0.5806 0.6142 0.5939 533 351.1 0.5831 0.6154 0.5955 574 354.6 0.5852 0.6166 0.597 615 358.1 0.5874 0.6178 0.5985 656 361.6 0.5898 0.6189 0.5999 697 365.1 0.5918 0.62 0.6013 738 368.6 0.5948 0.621 0.6026 779 372 0.5978 0.622 0.6039 820 375.5 0.6003 0.623 0.6052 861 379 0.6031 0.624 0.6065 902 382.5 0.6049 0.625 0.6077 943 386 0.6069 0.6259 0.6089 984 389.5 0.6092 0.6268 0.6101 1025 393 0.6109 0.6277 0.6112 1066 396.4 0.6129 0.6285 0.6123 1107 399.9 0.6138 0.6294 0.6134 1148 403.4 0.616 0.6302 0.6145 1189 406.8 0.618 0.631 0.6155 1230 410.3 0.6187 0.6318 0.6165 1271 413.7 0.6203 0.6325 0.6175 1312 417.2 0.6212 0.6332 0.6184 1353 420.6 0.6234 0.634 0.6193 1394 424 0.6247 0.6347 0.6203 1435 427.4 0.6262 0.6353 0.6211 1476 430.8 0.6277 0.636 0.622 1517 434.2 0.6286 0.6367 0.6228 1558 437.6 0.6298 0.6373 0.6237 1599 441 0.6307 0.6379 0.6245 1640 444.4 0.6321 0.6385 0.6253 1681 447.8 0.6332 0.6391 0.626 1722 451.2 0.6333 0.6397 0.6268 1763 454.6 0.6344 0.6403 0.6276 1804 458 0.6347 0.6408 0.6283 1845 461.4 0.6357 0.6414 0.629 1886 464.8 0.6359 0.6419 0.6297 1927 468.2 0.6371 0.6424 0.6304 1968 471.6 0.6383 0.643 0.6311 2009 475 0.6389 0.6435 0.6317 2050 478.5 0.64 0.644 0.6324 2091 497.4 0.6416 0.6465 0.6357 2132 500.9 0.6427 0.647 0.6363 2173 504.4 0.6441 0.6474 0.6369 2214 507.8 0.6444 0.6478 0.6374 2255 511.3 0.6447 0.6483 0.638 2296 514.7 0.6449 0.6487 0.6385 2337 518.2 0.6459 0.6491 0.639 2378 521.6 0.6463 0.6494 0.6395 2419 525 0.6467 0.6498 0.64 2460 528.4 0.6474 0.6502 0.6405 2501 531.8 0.6478 0.6506 0.641 2542 535.2 0.6476 0.6509 0.6415 2583 538.6 0.649 0.6513 0.6419 2624 542 0.6494 0.6516 0.6424 2665 545.4 0.65 0.6519 0.6428 2706 548.8 0.6507 0.6523 0.6433 2747 552.2 0.6509 0.6526 0.6437 2788 555.6 0.6519 0.6529 0.6441 2829 558.9 0.6521 0.6532 0.6445 2870 562.3 0.6524 0.6535 0.6449 2911 565.7 0.6531 0.6538 0.6453 2952 569.1 0.6537 0.6541 0.6457 2993 572.5 0.655 0.6544 0.6461 3034 575.9 0.6548 0.6547 0.6465 3075 579.3 0.656 0.655 0.6469 3116 582.6 0.6564 0.6553 0.6472 3157 586 0.6565 0.6556 0.6476 3198 589.4 0.6573 0.6558 0.648 3239 592.8 0.6584 0.6561 0.6483 3280 596.2 0.6585 0.6564 0.6487 3321 599.6 0.6597 0.6566 0.649 3362 603 0.6604 0.6569 0.6493 3403 606.4 0.6608 0.6571 0.6497 3444 609.8 0.6624 0.6574 0.65 3485 613.2 0.6634 0.6576 0.6503 3526 616.6 0.6636 0.6578 0.6506 3567 620 0.665 0.6581 0.6509 3608 623.4 0.6646 0.6583 0.6512 3649 626.8 0.6655 0.6585 0.6515 3690 630.3 0.6669 0.6588 0.6518 3731 633.7 0.6666 0.659 0.6521 3772 637.1 0.6673 0.6592 0.6524 3813 640.5 0.6685 0.6594 0.6527 3854 643.9 0.6687 0.6596 0.653 3895 647.4 0.6682 0.6598 0.6532 3936 650.8 0.668 0.66 0.6535 3977 654.2 0.6682 0.6602 0.6538 4018 657.7 0.6683 0.6604 0.654 4059 661.1 0.6686 0.6606 0.6543 4100 664.5 0.668 0.6608 0.6545 4141 668 0.6675 0.661 0.6548 Save simulation data to [D:\tkProg\tkProg.main\tkprog_COE\Cp\SrTiO3-Cp-fit.xlsx] Save final parameters to [D:\tkProg\tkProg.main\tkprog_COE\Cp\SrTiO3-Cp.in] Plot optimized clicked for the data [input] in the - plot (inf #0 idata #0 data index #673) # 673: : 363 : 0.5904