======================================================================================================= 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: 6.6612054399999998 -5.7385298499999999 7.8760232399999985 1.8340784600000006 -8.5987530000000003 -7.8760232399999985 9.6786641600000003 5.7349131399999997 -2.5968082799999976 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.804 11.804 11.546 94.676 85.325 90.193 In UNIT-cell, number of atoms: 3 4 total: 7 Inverse Matrix is: 4.2237522378955811E-002 1.8939626404648361E-002 7.0661654751327269E-002 -4.4721183425502901E-002 -5.8525907977924556E-002 4.1869217775550069E-002 5.8660738555997995E-002 -5.8660747726270619E-002 -2.9256394503452285E-002 In SUPER-cell, number of atoms: 60 80 total: 140 POSCAR_STRCT atoms = 140 Accepted radius = 11 with 140 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/762a5d1d-6339-4f37-acbd-2fe67554b4e3/C3Al4/Dir_lammps ['C', 'Al'] elements: ['C', 'Al'] counts: [60, 80] 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 = 9998.931490 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -29045.043900 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -10055.630080 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 9998.938670 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -160.729314 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 = 24139.856100 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -16928.779700 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 3100.643695 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 27259.172900 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -12607.911800 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = 6250.574210 Step reduced to 0.0025 New scale = 1.0150000000000003 ============================== Iteration 4 Current scale = 1.0150000000000003 Pressure = -3674.459750 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 26066.682000 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = -783.610903 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/762a5d1d-6339-4f37-acbd-2fe67554b4e3/C3Al4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/762a5d1d-6339-4f37-acbd-2fe67554b4e3/C3Al4/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 = 6627.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6632.8493723864749 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: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 40730.655400 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = 24079.316100 New scale = 1.0450000000000004 ============================== Iteration 3 Current scale = 1.0450000000000004 Pressure = -10140.429040 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 4 Current scale = 1.0400000000000005 Pressure = -249.154282 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/762a5d1d-6339-4f37-acbd-2fe67554b4e3/C3Al4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/762a5d1d-6339-4f37-acbd-2fe67554b4e3/C3Al4/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 = 10816.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10797.426495750722 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: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 22780.954890 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = -11264.741400 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = 4614.729170 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/762a5d1d-6339-4f37-acbd-2fe67554b4e3/C3Al4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/762a5d1d-6339-4f37-acbd-2fe67554b4e3/C3Al4/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 = 10441.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10429.019206072524 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: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 2259.258212 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 4283.748090 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 6662.799641 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -18387.468730 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = -11981.921610 New scale = 1.0300000000000007 ============================== Iteration 4 Current scale = 1.0300000000000007 Pressure = 2446.943894 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: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 499.373950 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 8928.977310 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = -21689.454000 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = -12376.597570 New scale = 1.0400000000000007 ============================== Iteration 4 Current scale = 1.0400000000000007 Pressure = -2915.646433 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = 13389.292690 New scale = 1.0500000000000007 ============================== Iteration 2 Current scale = 1.0500000000000007 Pressure = -4652.028520 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/762a5d1d-6339-4f37-acbd-2fe67554b4e3/C3Al4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/762a5d1d-6339-4f37-acbd-2fe67554b4e3/C3Al4/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 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2598.68 K Uncertainty = 108.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2597.7557697093330 108.65604317184435 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 0 4 4 current fit 1 2597.7557697093330 108.65604317184435 possibilities: current fit 0 2597.7557697093330 108.65604317184435 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 -6.046677 0.128156 995.012884 11.966512 1474.198291 0.00000037 up 3.650e-09 P1 (1) 1500/1 -5.970742 0.192966 1498.202895 12.170602 1144.478721 -0.00000005 down 2.970e-08 P1 (1) 2000/1 -5.887505 0.254179 1973.459535 12.341076 6402.701220 -0.00000542 down 4.870e-09 P1 (1) 2400/1 -5.765589 0.308836 2397.826645 12.790381 -4627.597306 -0.00000499 down 1.330e-06 P1 (1) 2400/2 -5.812263 0.305783 2374.120715 12.568923 3960.878113 -0.00000296 down 1.070e-07 P1 (1) 2400/3 -5.793427 0.306971 2383.343350 12.611977 3369.228288 -0.00000410 down 1.640e-07 P1 (1) 2400/4 -5.783917 0.311384 2417.608835 12.645658 3031.611884 -0.00000333 down 1.180e-08 P1 (1) 2800/1 -5.211475 0.359547 2791.544380 14.860100 28603.305405 0.00001232 up 1.590e-04 P1 (1) 2800/2 -5.219482 0.354888 2755.372205 14.765241 23667.932730 0.00001111 up 2.030e-04 P1 (1) 2800/3 -5.244406 0.357305 2774.139755 14.319440 31993.377250 0.00003982 up 1.730e-04 P1 (1) 2800/4 -5.220752 0.356915 2771.110300 14.824891 25336.487150 0.00000858 up 2.290e-04 P1 (1) 500/1 -6.117494 0.063954 496.541910 11.791734 -149.694159 0.00000015 up 4.240e-10 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/762a5d1d-6339-4f37-acbd-2fe67554b4e3/C3Al4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/762a5d1d-6339-4f37-acbd-2fe67554b4e3/C3Al4/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 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2597.94 K Uncertainty = 108.71 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/762a5d1d-6339-4f37-acbd-2fe67554b4e3/C3Al4/Dir_lammps/cost_table.out Collected 46 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 46 Total wall time = 11:40:28 Total seconds = 42028 Total GPU hours = 11.67 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2597.943487617562 STD_LMP = 108.71090075621684 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.78615991 PBE_energy_eV_per_atom = -5.78939403 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.21670821 PBE_energy_eV_per_atom = -5.22484314 DH_LMP_raw_PBE = 0.56945170 eV/atom DH_LMP_PBE = 0.50163718 eV/atom DH_PBE = 0.49673638 eV/atom Cp_solid_PBE = 1.69536279e-04 eV/atom/K Cp_liquid_PBE = 1.69536279e-04 eV/atom/K Cp_avg_PBE = 1.69536279e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.56455089 eV/atom MT_PBE = 2572.56257688 K