==================================================================================================== Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ==================================================================================================== *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -14.380090360000001 0.0000000000000000 14.367094920000000 0.0000000000000000 15.101425379999993 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.380 14.367 15.101 90.000 90.000 90.000 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 6.6218914760482070E-002 0.0000000000000000 6.9603493647691458E-002 -0.0000000000000000 -6.9540592233107504E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 48 total: 48 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/7d190cd3-f3ca-4e94-9c21-f7de4261bbbc/Ba2/Dir_lammps ['Ba'] elements: ['Ba'] counts: [48] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 Start running job (temp, id) 500 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 170.958971 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2746.053360 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 5839.777740 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 3621.375600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 7267.520220 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 4983.371050 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 === running MPFit === Melting temperature and std error: 1007.9760405000000 7599.9384810187948 500 1 0 1 1000 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 Start running job (temp, id) 1250 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 4351.950120 Converged! Now running full trajectory... Completed! ============================== === running MPFit === Melting temperature and std error: 1007.9760405000000 7599.9182615105610 500 1 0 1 1000 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 1 Adaptive temp step = 100 Start running job (temp, id) 1125 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3777.780260 Converged! Now running full trajectory... Completed! ============================== === running MPFit === Melting temperature and std error: 1154.4034420000000 7385.1555622398100 500 1 0 1 1000 1 0 1 1125 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 Start running job (temp, id) 1125 1100 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3560.705640 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3524.016180 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3298.509300 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 Start running job (temp, id) 1250 1100 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 4366.682260 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3781.271570 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3644.469330 Converged! Now running full trajectory... Completed! ============================== === running MPFit === Melting temperature and std error: 981.81927676603163 203.89987576665911 500 1 0 1 1000 1 0 1 1125 1 3 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 Start running job (temp, id) 1000 1100 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3212.869690 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2810.736700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3504.554600 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1250, 1250, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 === running MPFit === Melting temperature and std error: 738.32523180861756 252.10488371920385 500 1 0 1 1000 1 3 4 1125 1 3 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 1 MD duplicate(s) at 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 Start running job (temp, id) 750 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 1844.798430 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1250, 1250, 4 Adaptive temp step = 100 750, 750, 1 Adaptive temp step = 100 === running MPFit === Melting temperature and std error: 835.96612244351911 195.68451118787070 500 1 0 1 750 1 0 1 1000 1 3 4 1125 1 3 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 1 MD duplicate(s) at 875.00000000000000 K 875, 875, 1 Adaptive temp step = 100 Start running job (temp, id) 875 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2370.206930 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1250, 1250, 4 Adaptive temp step = 100 875, 875, 1 Adaptive temp step = 100 === running MPFit === Melting temperature and std error: 904.13046047312037 146.28466503781678 500 1 0 1 750 1 0 1 875 1 0 1 1000 1 3 4 1125 1 3 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 875, 875, 4 Adaptive temp step = 100 Start running job (temp, id) 875 1100 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2312.970420 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2747.225070 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2334.112060 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1250, 1250, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 === running MPFit === Melting temperature and std error: 918.64148002390164 108.82271833966759 500 1 0 1 750 1 0 1 875 3 1 4 1000 1 3 4 1125 1 3 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 750, 750, 4 Adaptive temp step = 100 Start running job (temp, id) 750 1100 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 1956.101050 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 1795.682773 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2033.159210 Converged! Now running full trajectory... Completed! ============================== 875, 875, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1250, 1250, 4 Adaptive temp step = 100 750, 750, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 === running MPFit === Melting temperature and std error: 954.24936469965087 60.853189891699380 500 1 0 1 750 4 0 4 875 3 1 4 1000 1 3 4 1125 1 3 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 954.24936469965087 60.853189891699380 possibilities: current fit 1 954.17395397965254 60.899104510287195 possibilities: 500.00000000000000 2 0 2 1 954.54505531564337 60.172018877500413 750.00000000000000 8 0 8 1 964.31424913967317 51.988391895089656 750.00000000000000 7 1 8 1 935.63908668429394 68.949619784341266 875.00000000000000 6 2 8 1 958.62337203115646 53.481658897627085 875.00000000000000 5 3 8 1 931.51936588758542 58.671547964419936 1000.0000000000000 2 6 8 1 940.22024989699889 52.873781636961709 1000.0000000000000 4 4 8 1 992.81977890020903 60.318998723381398 1125.0000000000000 2 6 8 1 958.36975101401868 60.433520360186826 1125.0000000000000 1 7 8 1 940.25415004700346 50.541869031825229 1250.0000000000000 0 8 8 1 947.30988509721681 52.597553009640762 1250.0000000000000 1 7 8 1 963.95806698158492 70.114428819011053 1500.0000000000000 0 2 2 1 953.55303495849591 58.661948183217909 1500.0000000000000 0 2 2 1 953.19039379441676 58.384595209838800 2000.0000000000000 0 2 2 1 953.74262040275630 59.675307201516183 625.00000000000000 4 0 4 1 957.43873235202773 56.165729137451201 812.50000000000000 3 1 4 1 945.63735767633887 59.536446055240404 937.50000000000000 2 2 4 1 949.26731451458602 53.982170075027589 1062.5000000000000 1 3 4 1 952.17112370578377 56.131251384983230 1187.5000000000000 0 4 4 1 944.62166696253655 51.422668732817336 1375.0000000000000 0 4 4 1 950.23480292750503 53.940377443173176 1750.0000000000000 0 4 4 1 952.75862824795615 56.699744699412186 === Find next job to run === next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 8 MD duplicate(s) at 1125.0000000000000 K 750, 750, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1250, 1250, 4 Adaptive temp step = 100 1125, 1125, 8 Adaptive temp step = 100 Start running job (temp, id) 1125 1400 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2788.473190 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1500 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3629.329010 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1600 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3552.106150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1700 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 4072.637340 Converged! Now running full trajectory... Completed! ============================== === running MPFit === Melting temperature and std error: 958.51373425094812 60.497944420277669 500 1 0 1 750 4 0 4 875 3 1 4 1000 1 3 4 1125 2 6 8 1250 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 958.51373425094812 60.497944420277669 possibilities: current fit 1 958.68048282417578 60.605858686669983 possibilities: 500.00000000000000 2 0 2 1 959.23187907645467 59.570426880164831 750.00000000000000 8 0 8 1 971.40209495637794 50.451279303199797 750.00000000000000 7 1 8 1 936.80964673747405 63.818374873480849 875.00000000000000 6 2 8 1 963.07882560496535 52.296722280052066 875.00000000000000 5 3 8 1 934.80757591073473 58.749102134524186 1000.0000000000000 2 6 8 1 943.55042276465281 55.276681592194201 1000.0000000000000 4 4 8 1 990.34513206516715 55.350431772087880 1125.0000000000000 4 12 16 1 961.45510168133433 59.041097152464317 1125.0000000000000 2 14 16 1 939.18521599607720 49.051826254359888 1250.0000000000000 0 8 8 1 953.75662785302029 53.759980796219651 1250.0000000000000 1 7 8 1 963.04252580421792 66.909147788694185 1500.0000000000000 0 2 2 1 957.91309272451485 58.895789163243606 1500.0000000000000 0 2 2 1 958.08206700907499 58.820297847203854 2000.0000000000000 0 2 2 1 958.68937087587460 59.438172395076059 625.00000000000000 4 0 4 1 963.46412942901225 55.047080262191734 812.50000000000000 3 1 4 1 949.23388329858972 56.712732025407043 937.50000000000000 2 2 4 1 952.04245408635313 54.575024967961468 1062.5000000000000 1 3 4 1 954.83469999621013 56.586563269806419 1187.5000000000000 0 4 4 1 950.51885524491536 53.506483996226265 1375.0000000000000 0 4 4 1 956.40825366729200 55.283969969072956 1750.0000000000000 0 4 4 1 958.36119445814188 56.758678821982613 === Find next job to run === next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 8 MD duplicate(s) at 750.00000000000000 K 750, 750, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1250, 1250, 4 Adaptive temp step = 100 750, 750, 8 Adaptive temp step = 100 Start running job (temp, id) 750 1400 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2408.593330 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1500 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2560.723370 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1600 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2166.526156 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1700 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2026.776620 Converged! Now running full trajectory... Completed! ============================== === running MPFit === Melting temperature and std error: 936.89549636671450 64.286501672996351 500 1 0 1 750 7 1 8 875 3 1 4 1000 1 3 4 1125 2 6 8 1250 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 1 MD duplicate(s) at 625.00000000000000 K 625, 625, 1 Adaptive temp step = 100 Start running job (temp, id) 625 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 1078.932936 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1250, 1250, 4 Adaptive temp step = 100 625, 625, 1 Adaptive temp step = 100 === running MPFit === Melting temperature and std error: 938.69766658105880 62.199397162457920 500 1 0 1 625 1 0 1 750 7 1 8 875 3 1 4 1000 1 3 4 1125 2 6 8 1250 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K 625, 625, 4 Adaptive temp step = 100 Start running job (temp, id) 625 1100 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 1343.897086 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 1299.405691 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 1491.339135 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750, 750, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1250, 1250, 4 Adaptive temp step = 100 625, 625, 4 Adaptive temp step = 100 750, 750, 4 Adaptive temp step = 100 === running MPFit === Melting temperature and std error: 942.02368583495218 58.644625091032196 500 1 0 1 625 4 0 4 750 7 1 8 875 3 1 4 1000 1 3 4 1125 2 6 8 1250 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 942.02368583495218 58.644625091032196 possibilities: current fit 1 942.19908542506789 58.582747415643404 possibilities: 500.00000000000000 2 0 2 1 942.16893761456788 58.217414875413269 625.00000000000000 8 0 8 1 945.12741527953790 55.864790694611870 625.00000000000000 7 1 8 1 923.46056059236241 72.791370726900794 750.00000000000000 14 2 16 1 942.48192611528486 55.164366431701545 750.00000000000000 14 2 16 1 942.91230133567649 55.415374866107079 875.00000000000000 6 2 8 1 951.84224690832241 54.523372724998140 875.00000000000000 4 4 8 1 907.16853524897579 53.511678057263950 1000.0000000000000 2 6 8 1 930.15964325816458 52.050830334029442 1000.0000000000000 4 4 8 1 975.79221131116401 60.272929412281520 1125.0000000000000 4 12 16 1 945.32960593187113 53.760057159505166 1125.0000000000000 2 14 16 1 914.45938639433712 45.687457503486542 1250.0000000000000 0 8 8 1 931.57538230419414 51.713701064126667 1250.0000000000000 1 7 8 1 950.97480006854653 60.173678231509591 1500.0000000000000 0 2 2 1 940.58173869316681 57.388677124445110 1500.0000000000000 0 2 2 1 940.61810158535582 56.909525847794718 2000.0000000000000 0 2 2 1 941.75309317591268 57.870575899866850 562.50000000000000 4 0 4 1 943.36656602233370 57.257212595352705 687.50000000000000 3 1 4 1 926.50773247186441 65.383746407924292 812.50000000000000 3 1 4 1 940.34998873065945 55.827219339812082 937.50000000000000 2 2 4 1 941.15831634318204 53.311544943501360 1062.5000000000000 1 3 4 1 938.58520751701280 53.538814069039589 1187.5000000000000 0 4 4 1 928.66275997680157 50.625003225839144 1375.0000000000000 0 4 4 1 934.96220619738017 52.753324683188460 1750.0000000000000 0 4 4 1 938.77728118974778 55.061867150040143 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1187.5000000000000 K 625, 625, 4 Adaptive temp step = 100 750, 750, 4 Adaptive temp step = 100 750, 750, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1250, 1250, 4 Adaptive temp step = 100 1187, 1187, 4 Adaptive temp step = 100 Start running job (temp, id) 1187 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 4143.981290 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1187 1100 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 4410.679490 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1187 1200 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3705.032080 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1187 1300 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3452.234000 Converged! Now running full trajectory... Completed! ============================== === running MPFit === Melting temperature and std error: 928.81992035690189 50.966831144336943 500 1 0 1 625 4 0 4 750 7 1 8 875 3 1 4 1000 1 3 4 1125 2 6 8 1187 0 4 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 928.81992035690189 50.966831144336943 possibilities: current fit 1 928.62824991762409 50.938597229481324 possibilities: 500.00000000000000 2 0 2 1 928.83012140114829 50.695682151847613 625.00000000000000 8 0 8 1 931.51140790439968 49.091570668112453 625.00000000000000 7 1 8 1 900.99575584073466 58.110605946939351 750.00000000000000 14 2 16 1 927.21069052951873 46.645092414572687 750.00000000000000 14 2 16 1 927.36931042690037 46.337148645431590 875.00000000000000 6 2 8 1 938.11156371748450 46.022026100580504 875.00000000000000 4 4 8 1 897.03354469338979 46.878349093061743 1000.0000000000000 2 6 8 1 921.22376406085198 46.663516358816999 1000.0000000000000 4 4 8 1 959.63114701271365 49.896912057518406 1125.0000000000000 4 12 16 1 936.07922889258748 49.400564919372663 1125.0000000000000 2 14 16 1 910.59245322226968 43.825689911986657 1187.0000000000000 0 8 8 1 920.81785327527973 47.197066180726878 1187.0000000000000 1 7 8 1 935.32987534069343 51.813057496310421 1250.0000000000000 0 8 8 1 923.18631947974859 47.687447341004187 1250.0000000000000 0 8 8 1 922.95040450011027 47.792062069188191 1500.0000000000000 0 2 2 1 927.99502944515893 50.251546700765886 1500.0000000000000 0 2 2 1 928.02632520764405 50.152481141826932 2000.0000000000000 0 2 2 1 928.82288129264043 50.566196671008214 562.50000000000000 4 0 4 1 930.01461684401875 49.917496648011358 687.50000000000000 3 1 4 1 907.74430730568588 53.155927708693042 812.50000000000000 3 1 4 1 926.18863985885173 47.230355940915928 937.50000000000000 2 2 4 1 929.93165898110703 46.379396126916234 1062.5000000000000 1 3 4 1 928.85897105742663 48.132234373332899 1156.0000000000000 0 4 4 1 919.76132406637089 46.914738698011270 1218.5000000000000 0 4 4 1 922.07882113896551 47.586136123398958 1375.0000000000000 0 4 4 1 925.39237188980951 48.355534511580750 1750.0000000000000 0 4 4 1 927.53005223642026 49.560290723138706 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1187.0000000000000 K next job: 8 MD duplicate(s) at 875.00000000000000 K 625, 625, 4 Adaptive temp step = 100 750, 750, 4 Adaptive temp step = 100 750, 750, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1187, 1187, 4 Adaptive temp step = 100 875, 875, 8 Adaptive temp step = 100 Start running job (temp, id) 875 1400 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2514.582990 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1500 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2101.533630 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1600 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2106.275000 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1700 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2394.596300 Converged! Now running full trajectory... Completed! ============================== === running MPFit === Melting temperature and std error: 896.85418379775865 46.655053944691460 500 1 0 1 625 4 0 4 750 7 1 8 875 4 4 8 1000 1 3 4 1125 2 6 8 1187 0 4 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 896.85418379775865 46.655053944691460 possibilities: current fit 1 897.19538784895826 46.871234521883004 possibilities: 500.00000000000000 2 0 2 1 897.20116312891503 46.397062186057326 625.00000000000000 8 0 8 1 900.26455529848249 44.409572654887846 625.00000000000000 7 1 8 1 876.91262700034520 52.482944559592731 750.00000000000000 14 2 16 1 902.51508753314840 41.728003369841169 750.00000000000000 12 4 16 1 871.47282964078101 45.584079220749551 875.00000000000000 8 8 16 1 890.54996946146889 40.480890385430421 875.00000000000000 9 7 16 1 905.23395013613265 40.615190780450405 1000.0000000000000 2 6 8 1 893.98317817404995 44.053007862037937 1000.0000000000000 3 5 8 1 909.31693054448192 46.380807687573714 1125.0000000000000 4 12 16 1 904.55213415974708 47.299598769310897 1125.0000000000000 2 14 16 1 883.19859923473791 40.188550536262852 1187.0000000000000 0 8 8 1 890.89440273416653 43.112399030792886 1187.0000000000000 1 7 8 1 903.07411391011124 48.478568554929460 1250.0000000000000 0 8 8 1 892.31922480288586 43.604788774842625 1250.0000000000000 0 8 8 1 892.62117456810233 43.620717232874249 1500.0000000000000 0 2 2 1 896.52490064154108 46.119599045545741 1500.0000000000000 0 2 2 1 896.19882272427571 46.353701660213858 2000.0000000000000 0 2 2 1 896.81223462519779 46.487730459911447 562.50000000000000 4 0 4 1 898.77760523585926 45.458465990777810 687.50000000000000 3 1 4 1 883.50369200241607 47.906466891799461 812.50000000000000 2 2 4 1 882.49085852289932 44.520702201326358 937.50000000000000 1 3 4 1 886.62751112211618 42.794533389126663 1062.5000000000000 1 3 4 1 898.76784802162513 45.377269271360092 1156.0000000000000 0 4 4 1 889.97448475902002 42.713232426192590 1218.5000000000000 0 4 4 1 891.85277872457414 43.424737194257318 1375.0000000000000 0 4 4 1 894.25179472593697 44.195118956430136 1750.0000000000000 0 4 4 1 896.07589616527673 45.371952361765700 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1187.0000000000000 K next job: 4 MD duplicate(s) at 1156.0000000000000 K 625, 625, 4 Adaptive temp step = 100 750, 750, 4 Adaptive temp step = 100 750, 750, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1187, 1187, 4 Adaptive temp step = 100 1156, 1156, 4 Adaptive temp step = 100 Start running job (temp, id) 1156 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3615.743690 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1156 1100 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3359.753800 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1156 1200 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3438.213080 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1156 1300 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3535.757680 Converged! Now running full trajectory... Completed! ============================== === running MPFit === Melting temperature and std error: 902.52451869409560 48.062540789712131 500 1 0 1 625 4 0 4 750 7 1 8 875 4 4 8 1000 1 3 4 1125 2 6 8 1156 1 3 4 1187 0 4 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 902.52451869409560 48.062540789712131 possibilities: current fit 1 902.27180302278907 47.739020961350668 possibilities: 500.00000000000000 2 0 2 1 902.31818156562463 47.711283306562756 625.00000000000000 8 0 8 1 906.85847892682193 45.371386596489067 625.00000000000000 7 1 8 1 880.80441708313344 52.647000242564403 750.00000000000000 14 2 16 1 909.14241620721475 42.189046339606577 750.00000000000000 12 4 16 1 876.65686258113692 46.292037402739354 875.00000000000000 8 8 16 1 895.04103495139952 42.008765724666681 875.00000000000000 9 7 16 1 909.60048589050336 41.536928926850059 1000.0000000000000 2 6 8 1 898.27455615797896 45.490499792239945 1000.0000000000000 3 5 8 1 912.77931210802626 47.208122279354761 1125.0000000000000 4 12 16 1 907.78562346513172 47.806601089657690 1125.0000000000000 4 12 16 1 907.84073267473275 47.836234033775384 1156.0000000000000 2 6 8 1 906.46603012091157 48.390503929928656 1156.0000000000000 1 7 8 1 895.37867859074572 44.449757225384310 1187.0000000000000 0 8 8 1 896.54851882833566 44.559658072558314 1187.0000000000000 1 7 8 1 906.86970354254504 49.373740859306373 1250.0000000000000 0 8 8 1 898.03180185084750 45.250675511946838 1250.0000000000000 0 8 8 1 898.19170494627235 45.154382463079187 1500.0000000000000 0 2 2 1 902.10111242589744 47.299230373329955 1500.0000000000000 0 2 2 1 901.95154881179167 47.270146399697602 2000.0000000000000 0 2 2 1 902.09947028840304 47.597548333874286 562.50000000000000 4 0 4 1 904.56305020921468 46.476892487903669 687.50000000000000 3 1 4 1 888.51785640769992 48.786257819212850 812.50000000000000 2 2 4 1 887.36387668019267 45.927413276619667 937.50000000000000 1 3 4 1 890.84060609102266 44.628144159459339 1062.5000000000000 1 3 4 1 902.83843200403453 46.583923187168345 1140.5000000000000 1 3 4 1 905.95251514120048 48.140098887581068 1171.5000000000000 0 4 4 1 896.00995285408328 44.453078777912168 1218.5000000000000 0 4 4 1 897.49895694986651 44.902325726157180 1375.0000000000000 0 4 4 1 900.08575084461461 45.584645474914176 1750.0000000000000 0 4 4 1 901.55764155919189 46.469348529538827 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1156.0000000000000 K next job: 4 MD duplicate(s) at 1156.0000000000000 K next job: 4 MD duplicate(s) at 1187.0000000000000 K next job: 8 MD duplicate(s) at 1156.0000000000000 K 625, 625, 4 Adaptive temp step = 100 750, 750, 4 Adaptive temp step = 100 750, 750, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1156, 1156, 4 Adaptive temp step = 100 1156, 1156, 4 Adaptive temp step = 100 1187, 1187, 4 Adaptive temp step = 100 1156, 1156, 8 Adaptive temp step = 100 Start running job (temp, id) 1156 1400 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3593.562910 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1156 1500 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 4684.126730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1156 1600 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3478.210570 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1156 1700 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3756.026790 Converged! Now running full trajectory... Completed! ============================== === running MPFit === Melting temperature and std error: 895.37283352799523 44.578458560652564 500 1 0 1 625 4 0 4 750 7 1 8 875 4 4 8 1000 1 3 4 1125 2 6 8 1156 1 7 8 1187 0 4 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 895.37283352799523 44.578458560652564 possibilities: current fit 1 895.34731819661545 44.359561448100472 possibilities: MP accuracy achieved. Stopping code... === PBE correction === N rows with PBE energy = 8 MT_LMP = 895.3728335279952 STD_LMP = 44.578458560652564 SOLID (PBE present only): lammps_poteng_eV_per_atom = -1.78589398 PBE_energy_eV_per_atom = -1.79782528 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -1.77167534 PBE_energy_eV_per_atom = -1.78419389 DH_LMP_raw_PBE = 0.01421865 eV/atom DH_LMP_PBE = 0.01421865 eV/atom DH_PBE = 0.01363139 eV/atom Cp_solid_PBE = 2.03793309e-04 eV/atom/K Cp_liquid_PBE = 2.07346011e-04 eV/atom/K Cp_avg_PBE = 2.05569660e-04 eV/atom/K DeltaT_PBE = 0.00 K DH_raw_PBE = 0.01363139 eV/atom MT_PBE = 858.39258719 K