======================================================================================================= 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) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -12.223907040000000 -7.8615569599999997 6.8083052600000000 0.0000000000000000 7.8615569599999988 6.8083052600000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.224 10.400 10.400 98.213 90.000 90.000 In UNIT-cell, number of atoms: 2 3 total: 5 Inverse Matrix is: 0.0000000000000000 -6.3600633124459377E-002 6.3600633124459377E-002 0.0000000000000000 7.3439715304422185E-002 7.3439715304422185E-002 -8.1806904840467431E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 32 48 total: 80 POSCAR_STRCT atoms = 80 Accepted radius = 11 with 80 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/b1bc56db-e535-4228-b574-a3c4a4cc3910/La2O3/Dir_lammps ['La', 'O'] elements: ['La', 'O'] counts: [32, 48] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 6279.924920 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -19152.152600 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -7147.314840 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 6279.924920 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -575.738226 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 20011.388100 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -6055.764160 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 5596.531155 Step reduced to 0.0025 New scale = 1.0100000000000002 ============================== Iteration 4 Current scale = 1.0100000000000002 Pressure = -324.372516 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 38593.084900 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 16075.234300 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = 2436.891241 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 15204.626390 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -1199.013080 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/b1bc56db-e535-4228-b574-a3c4a4cc3910/La2O3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b1bc56db-e535-4228-b574-a3c4a4cc3910/La2O3/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6615.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6630.8195003998862 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 23764.102440 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = 10480.340194 New scale = 1.0600000000000003 ============================== Iteration 3 Current scale = 1.0600000000000003 Pressure = -310.832896 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b1bc56db-e535-4228-b574-a3c4a4cc3910/La2O3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b1bc56db-e535-4228-b574-a3c4a4cc3910/La2O3/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10826.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10813.669453006218 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 21095.280730 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = 5675.937510 New scale = 1.0600000000000003 ============================== Iteration 3 Current scale = 1.0600000000000003 Pressure = -3032.277130 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b1bc56db-e535-4228-b574-a3c4a4cc3910/La2O3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b1bc56db-e535-4228-b574-a3c4a4cc3910/La2O3/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10441.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10451.614828354739 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -4645.995239 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -1439.081615 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -5675.989088 Step reduced to 0.005 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = -4603.549490 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = 4448.169300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = 6248.383210 New scale = 1.0700000000000003 ============================== Iteration 2 Current scale = 1.0700000000000003 Pressure = -7906.976926 Step reduced to 0.005 New scale = 1.0650000000000004 ============================== Iteration 3 Current scale = 1.0650000000000004 Pressure = -2714.537414 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0650000000000004 ============================== Iteration 1 Current scale = 1.0650000000000004 Pressure = -1236.169610 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b1bc56db-e535-4228-b574-a3c4a4cc3910/La2O3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b1bc56db-e535-4228-b574-a3c4a4cc3910/La2O3/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 3 | 1 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2415.39 K Uncertainty = 8661.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2415.3869889735997 8634.2132778881678 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 3 1 4 2800 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 9825.289530 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = -4570.465755 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = -11792.109736 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = -1781.178406 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 2125.293210 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 Wrote /projects/bhin/hqj/sluschi_auto/b1bc56db-e535-4228-b574-a3c4a4cc3910/La2O3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b1bc56db-e535-4228-b574-a3c4a4cc3910/La2O3/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 3 | 1 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2502.79 K Uncertainty = 180.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2500.6807979941573 176.06475156302477 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 0 4 4 current fit 1 2500.6807979941573 176.06475156302477 possibilities: current fit 0 2500.6807979941573 176.06475156302477 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 8 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = 4588.087400 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = 1632.945840 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = 12288.345120 New scale = 1.0650000000000004 ============================== Iteration 2 Current scale = 1.0650000000000004 Pressure = -5754.128459 Step reduced to 0.005 New scale = 1.0600000000000005 ============================== Iteration 3 Current scale = 1.0600000000000005 Pressure = -806.996707 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0600000000000005 ============================== Iteration 1 Current scale = 1.0600000000000005 Pressure = 4091.080220 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 8 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1400 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = 343.699890 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = -894.252858 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = 249.887650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = 2950.583440 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b1bc56db-e535-4228-b574-a3c4a4cc3910/La2O3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b1bc56db-e535-4228-b574-a3c4a4cc3910/La2O3/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 6 | 2 | 8 2600 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2499.86 K Uncertainty = 91.33 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2499.5098997500972 91.674637025722987 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 6 2 8 2600 1 3 4 2800 0 4 4 current fit 1 2499.5098997500972 91.674637025722987 possibilities: current fit 1 2499.4200088284392 91.391028654750869 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ --- 1000/1 -8.248533 0.128346 999.176282 17.274202 1096.226789 -0.00000025 down 1.590e-07 1500/1 -8.156675 0.195584 1522.619140 17.874334 838.805588 -0.00000670 down 9.350e-08 2000/1 -7.980097 0.254399 1980.496095 19.457179 -766.725238 0.00000464 up 4.950e-07 2000/2 -7.992990 0.257124 2001.704840 19.180079 390.438952 -0.00000329 down 3.340e-07 2000/3 -7.982566 0.257188 2002.204190 19.391811 -2237.012145 0.00000112 up 7.370e-07 2000/4 -7.980576 0.257829 2007.198005 19.349277 -1824.210881 0.00000221 up 8.360e-07 2400/1 -7.894444 0.309097 2406.320600 20.325969 955.535592 0.00000436 up 1.610e-06 2400/2 -7.899942 0.315320 2454.763740 20.070239 -4123.284285 -0.00000122 down 4.090e-07 2400/3 -7.891022 0.309672 2410.794375 19.999501 1448.758604 0.00000105 up 1.980e-06 2400/4 -7.900633 0.307764 2395.943405 20.144326 3887.496788 0.00000164 up 1.220e-05 2400/5 -7.898141 0.310205 2414.944230 20.094474 -254.848196 0.00000271 up 1.240e-07 2400/6 -7.895681 0.308409 2400.964085 19.935368 4073.467832 0.00000354 up 5.360e-07 2400/7 -7.890795 0.306094 2382.941715 20.080128 3206.442121 0.00000402 up 1.100e-07 2400/8 -7.870999 0.306980 2389.835850 20.317400 2128.157275 0.00000569 up 1.930e-05 2600/1 -7.835713 0.331972 2584.400390 20.478575 5522.802432 0.00000681 up 3.840e-06 2600/2 -7.850353 0.333642 2597.398295 20.374387 -2695.360772 0.00000399 up 3.700e-07 2600/3 -7.820128 0.328742 2559.256640 20.481941 13764.816975 0.00000824 up 2.500e-05 2600/4 -7.833314 0.327030 2545.925665 20.535269 5021.488126 0.00000440 up 1.300e-05 2800/1 -7.747260 0.355022 2763.847080 21.017234 9860.989421 0.00001089 up 4.530e-05 2800/2 -7.762605 0.355357 2766.450645 21.055308 7266.028520 0.00001269 up 6.030e-05 2800/3 -7.761880 0.357497 2783.114685 21.051493 10950.451010 0.00001052 up 9.430e-05 2800/4 -7.782783 0.368085 2865.541755 21.092592 4555.950141 0.00000374 up 4.030e-05 500/1 -8.317117 0.064018 498.377394 16.887752 -989.154320 0.00000024 up 1.500e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/b1bc56db-e535-4228-b574-a3c4a4cc3910/La2O3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b1bc56db-e535-4228-b574-a3c4a4cc3910/La2O3/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 6 | 2 | 8 2600 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2499.65 K Uncertainty = 91.22 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/b1bc56db-e535-4228-b574-a3c4a4cc3910/La2O3/Dir_lammps/cost_table.out Collected 67 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 67 Total wall time = 31:39:59 Total seconds = 113999 Total GPU hours = 31.67 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 2499.650783583716 STD_LMP = 91.2160742356598 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.88764554 PBE_energy_eV_per_atom = -7.88473176 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.83688500 PBE_energy_eV_per_atom = -7.83419965 DH_LMP_raw_PBE = 0.05076054 eV/atom DH_LMP_PBE = 0.02677132 eV/atom DH_PBE = 0.02654289 eV/atom Cp_solid_PBE = 2.38205188e-04 eV/atom/K Cp_liquid_PBE = 2.86558984e-04 eV/atom/K Cp_avg_PBE = 2.62382086e-04 eV/atom/K DeltaT_PBE = 91.43 K DH_raw_PBE = 0.05053211 eV/atom MT_PBE = 2478.32270971 K