======================================================================================================= 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 -10.344440000000001 8.0980760000000007 8.4157709999999994 0.0000000000000000 8.0980790000000002 -8.4157709999999994 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.344 11.679 11.679 92.204 90.000 90.000 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 0.0000000000000000 6.1743049507738096E-002 6.1743049507738096E-002 0.0000000000000000 5.9412274004909858E-002 -5.9412251995144084E-002 -9.6670288580145453E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 60 total: 60 POSCAR_STRCT atoms = 60 Accepted radius = 11 with 60 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/8ba036a8-7e5a-4a6f-91a0-f2a33a247c76/Zr2/Dir_lammps ['Zr'] elements: ['Zr'] counts: [60] 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 = 902.892731 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 12676.393630 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -10453.957930 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 794.921379 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 13180.036040 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -8784.316820 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 1994.047350 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 16907.109560 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -3455.977091 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/8ba036a8-7e5a-4a6f-91a0-f2a33a247c76/Zr2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8ba036a8-7e5a-4a6f-91a0-f2a33a247c76/Zr2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7253.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7258.1535735407315 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = -8143.157480 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 2 Current scale = 1.0150000000000003 Pressure = 2135.748436 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8ba036a8-7e5a-4a6f-91a0-f2a33a247c76/Zr2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8ba036a8-7e5a-4a6f-91a0-f2a33a247c76/Zr2/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 1750 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1771.86 K Uncertainty = 6964.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6970.5744475086776 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = -6445.835910 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 2 Current scale = 1.0150000000000003 Pressure = 3336.218019 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8ba036a8-7e5a-4a6f-91a0-f2a33a247c76/Zr2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8ba036a8-7e5a-4a6f-91a0-f2a33a247c76/Zr2/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 1750 | 1 | 0 | 1 1875 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1919.14 K Uncertainty = 6695.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1919.1443015000000 6702.2400269624277 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 3177.473484 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 4243.034883 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 1941.103390 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = -6561.535774 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 2 Current scale = 1.0150000000000003 Pressure = 3179.207026 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 4262.492660 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 6386.599021 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = -11446.357310 Step reduced to 0.005 New scale = 1.0200000000000005 ============================== Iteration 3 Current scale = 1.0200000000000005 Pressure = -2241.999820 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8ba036a8-7e5a-4a6f-91a0-f2a33a247c76/Zr2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8ba036a8-7e5a-4a6f-91a0-f2a33a247c76/Zr2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 3 | 1 | 4 2000 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1930.72 K Uncertainty = 6560.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1930.7174124999999 6561.6875496382563 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 3 1 4 2000 1 3 4 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = -599.567285 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = -967.976031 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = -2464.875580 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = 2702.692112 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8ba036a8-7e5a-4a6f-91a0-f2a33a247c76/Zr2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8ba036a8-7e5a-4a6f-91a0-f2a33a247c76/Zr2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 1 | 3 | 4 2200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1936.37 K Uncertainty = 5559.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1936.3699666238799 5563.4092977721775 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 3 1 4 2000 1 3 4 2200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1100 ... Using scale from current temperature folder: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = 579.397059 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = 702.345786 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = -3872.606425 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Wrote /projects/bhin/hqj/sluschi_auto/8ba036a8-7e5a-4a6f-91a0-f2a33a247c76/Zr2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8ba036a8-7e5a-4a6f-91a0-f2a33a247c76/Zr2/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 1 | 3 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1943.84 K Uncertainty = 59.10 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1943.5187634375191 58.889537577010529 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 3 1 4 2000 1 3 4 2200 0 4 4 current fit 1 1943.5187634375191 58.889537577010529 possibilities: current fit 1 1943.9500940236207 58.920075315234634 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 -8.403374 0.128196 1000.104187 24.022875 -2090.316287 0.00000024 up 3.330e-08 1500/1 -8.323559 0.194183 1514.887650 24.329626 -750.358322 -0.00000888 down 2.530e-06 1750/1 -8.285007 0.223957 1747.166825 24.287273 5747.508845 -0.00000295 down 2.800e-06 1750/2 -8.290632 0.224330 1750.079660 24.331515 4892.315634 -0.00000313 down 1.420e-07 1750/3 -8.285295 0.223239 1741.567490 24.375025 3373.923024 -0.00001144 down 8.100e-07 1750/4 -8.283929 0.221482 1727.859255 24.340896 3509.390135 -0.00000268 down 6.180e-07 1875/1 -8.273612 0.239533 1868.679870 24.382253 5186.884780 -0.00000439 down 1.030e-08 1875/2 -8.259740 0.242163 1889.194135 24.431527 3756.234382 -0.00000369 down 2.720e-07 1875/3 -8.188236 0.244945 1910.904840 24.924624 -4812.856425 -0.00000850 down 1.820e-05 1875/4 -8.270691 0.239069 1865.061825 24.398459 4308.120243 -0.00000101 down 2.070e-07 2000/1 -8.133039 0.256589 2001.742035 24.925488 2738.830654 0.00000293 up 2.390e-05 2000/2 -8.236201 0.254754 1987.425210 24.602409 2068.776296 -0.00000462 down 1.030e-06 2000/3 -8.100572 0.255449 1992.843630 25.211828 -2199.978934 0.00000207 up 4.680e-05 2000/4 -8.107808 0.257259 2006.968310 25.001109 3049.857060 0.00000348 up 3.930e-05 2200/1 -8.082153 0.280224 2186.127905 25.307169 -2196.457917 -0.00000134 down 4.540e-05 2200/2 -8.078281 0.272868 2128.735355 25.252568 713.633277 0.00000146 up 4.340e-05 2200/3 -8.075992 0.277640 2165.967470 25.303250 -1773.358043 0.00000034 up 4.870e-05 2200/4 -8.079289 0.277211 2162.622495 25.245551 336.374850 0.00000413 up 5.440e-05 500/1 -8.476732 0.064644 504.308664 23.695102 -404.883124 -0.00000009 down 3.430e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/8ba036a8-7e5a-4a6f-91a0-f2a33a247c76/Zr2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8ba036a8-7e5a-4a6f-91a0-f2a33a247c76/Zr2/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 1 | 3 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1943.76 K Uncertainty = 58.90 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/8ba036a8-7e5a-4a6f-91a0-f2a33a247c76/Zr2/Dir_lammps/cost_table.out Collected 48 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 19 Total log files (incl. subruns) = 48 Total wall time = 4:26:33 Total seconds = 15993 Total GPU hours = 4.44 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 1943.7638115164546 STD_LMP = 58.8984948770721 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.27185755 PBE_energy_eV_per_atom = -8.26805832 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.13080573 PBE_energy_eV_per_atom = -8.13980064 DH_LMP_raw_PBE = 0.14105182 eV/atom DH_LMP_PBE = 0.10692320 eV/atom DH_PBE = 0.09412905 eV/atom Cp_solid_PBE = 1.61794943e-04 eV/atom/K Cp_liquid_PBE = 3.63579425e-04 eV/atom/K Cp_avg_PBE = 2.42692414e-04 eV/atom/K DeltaT_PBE = 140.62 K DH_raw_PBE = 0.12825768 eV/atom MT_PBE = 1711.17817802 K