======================================================================================================= 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 -10.033910000000001 -7.8214699999999997 8.1283110000000001 0.0000000000000000 7.8214700000000006 8.1283110000000001 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.034 11.280 11.280 87.796 90.000 90.000 In UNIT-cell, number of atoms: 2 2 total: 4 Inverse Matrix is: 0.0000000000000000 -6.3926602032610247E-002 6.3926602032610247E-002 0.0000000000000000 6.1513394357081065E-002 6.1513394357081065E-002 -9.9662046002007190E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 60 60 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/0104bc04-1682-4633-804f-078aea67daf6/Al2N2/Dir_lammps ['Al', 'N'] elements: ['Al', 'N'] counts: [60, 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 = 1507.479242 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 = 21578.663200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -28213.475900 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -3705.072438 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 = 20978.103800 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -27845.328800 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -3654.890777 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 = 15990.937670 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -29131.834300 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = -8233.102920 New scale = 1.0100000000000005 ============================== Iteration 4 Current scale = 1.0100000000000005 Pressure = 19263.947000 Step reduced to 0.0025 New scale = 1.0125000000000004 ============================== Iteration 5 Current scale = 1.0125000000000004 Pressure = 8080.726525 New scale = 1.0150000000000003 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/0104bc04-1682-4633-804f-078aea67daf6/Al2N2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0104bc04-1682-4633-804f-078aea67daf6/Al2N2/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 = 6646.84 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6635.0012698764649 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: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 97473.144300 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = 49634.288300 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = 34630.690700 New scale = 1.0450000000000004 ============================== Iteration 4 Current scale = 1.0450000000000004 Pressure = 13146.767340 New scale = 1.0550000000000004 ============================== Iteration 5 Current scale = 1.0550000000000004 Pressure = 6608.061320 New scale = 1.0650000000000004 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/0104bc04-1682-4633-804f-078aea67daf6/Al2N2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0104bc04-1682-4633-804f-078aea67daf6/Al2N2/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 = 10809.26 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10779.748482255938 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: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 17634.945420 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = -29306.857600 Step reduced to 0.005 New scale = 1.0200000000000005 ============================== Iteration 3 Current scale = 1.0200000000000005 Pressure = -6182.914787 New scale = 1.0150000000000006 ============================== Iteration 4 Current scale = 1.0150000000000006 Pressure = 14342.643460 Step reduced to 0.0025 New scale = 1.0175000000000005 ============================== Iteration 5 Current scale = 1.0175000000000005 Pressure = 832.489793 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/0104bc04-1682-4633-804f-078aea67daf6/Al2N2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0104bc04-1682-4633-804f-078aea67daf6/Al2N2/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 = 10418.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10448.648794779454 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: 1.0175000000000005 ============================== Iteration 1 Current scale = 1.0175000000000005 Pressure = 6259.551340 New scale = 1.0275000000000005 ============================== Iteration 2 Current scale = 1.0275000000000005 Pressure = -42918.187700 Step reduced to 0.005 New scale = 1.0225000000000006 ============================== Iteration 3 Current scale = 1.0225000000000006 Pressure = -11672.195360 New scale = 1.0175000000000007 ============================== Iteration 4 Current scale = 1.0175000000000007 Pressure = 5727.101522 Step reduced to 0.0025 New scale = 1.0200000000000007 ============================== Iteration 5 Current scale = 1.0200000000000007 Pressure = -4435.261040 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0200000000000007 ============================== Iteration 1 Current scale = 1.0200000000000007 Pressure = -8989.552480 Step reduced to 0.005 New scale = 1.0150000000000008 ============================== Iteration 2 Current scale = 1.0150000000000008 Pressure = 11667.134710 Step reduced to 0.0025 New scale = 1.0175000000000007 ============================== Iteration 3 Current scale = 1.0175000000000007 Pressure = 4499.449180 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0175000000000007 ============================== Iteration 1 Current scale = 1.0175000000000007 Pressure = 9245.379323 New scale = 1.0275000000000007 ============================== Iteration 2 Current scale = 1.0275000000000007 Pressure = -33563.498600 Step reduced to 0.005 New scale = 1.0225000000000009 ============================== Iteration 3 Current scale = 1.0225000000000009 Pressure = -1016.648929 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: 1.0650000000000004 ============================== Iteration 1 Current scale = 1.0650000000000004 Pressure = -19773.537960 Step reduced to 0.005 New scale = 1.0600000000000005 ============================== Iteration 2 Current scale = 1.0600000000000005 Pressure = -13216.472590 New scale = 1.0550000000000006 ============================== Iteration 3 Current scale = 1.0550000000000006 Pressure = -1630.710380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = 1597.163730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = -5408.610707 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 2 Current scale = 1.0500000000000007 Pressure = 7509.888256 Step reduced to 0.0025 New scale = 1.0525000000000007 ============================== Iteration 3 Current scale = 1.0525000000000007 Pressure = -11664.327190 Step reduced to 0.00125 New scale = 1.0512500000000007 ============================== Iteration 4 Current scale = 1.0512500000000007 Pressure = 3769.377206 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/0104bc04-1682-4633-804f-078aea67daf6/Al2N2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0104bc04-1682-4633-804f-078aea67daf6/Al2N2/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 = 2598.24 K Uncertainty = 109.10 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2598.3917100429289 108.81214712054468 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 2598.3917100429289 108.81214712054468 possibilities: current fit 0 2598.3917100429289 108.81214712054468 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 -7.310563 0.129225 1003.908410 10.870202 -2565.298861 0.00000007 up 1.240e-08 1500/1 -7.240858 0.194219 1508.831845 10.968740 1015.668516 -0.00000033 down 7.280e-09 2000/1 -7.165231 0.257306 1998.932645 11.063035 7506.872805 -0.00000027 down 1.150e-08 2400/1 -7.066685 0.309792 2406.682405 11.228340 5797.948907 -0.00000327 down 1.440e-08 2400/2 -7.063127 0.308192 2394.249660 11.201140 9138.039325 -0.00000104 down 4.860e-08 2400/3 -7.059396 0.307443 2388.431965 11.236102 5410.112640 -0.00000085 down 9.210e-08 2400/4 -7.024044 0.308099 2393.533395 11.219895 13991.181979 -0.00000217 down 4.020e-08 2800/1 -6.532893 0.359431 2792.317520 12.707873 3650.160110 0.00000487 up 1.540e-05 2800/2 -6.561011 0.358249 2783.131110 12.762997 -10203.624673 -0.00000559 down 1.480e-05 2800/3 -6.538006 0.355714 2763.436760 12.700528 1767.693462 0.00000909 up 2.950e-05 2800/4 -6.547632 0.361117 2805.411680 12.740300 -2627.697723 -0.00000317 down 2.320e-05 500/1 -7.378511 0.064339 499.832888 10.745984 -1548.151385 0.00000013 up 3.910e-10 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/0104bc04-1682-4633-804f-078aea67daf6/Al2N2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0104bc04-1682-4633-804f-078aea67daf6/Al2N2/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 = 2599.01 K Uncertainty = 108.56 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/0104bc04-1682-4633-804f-078aea67daf6/Al2N2/Dir_lammps/cost_table.out Collected 53 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 53 Total wall time = 15:24:21 Total seconds = 55461 Total GPU hours = 15.41 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2599.014113166404 STD_LMP = 108.55715480106225 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.05098719 PBE_energy_eV_per_atom = -7.04483646 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.54678948 PBE_energy_eV_per_atom = -6.53775339 DH_LMP_raw_PBE = 0.50419771 eV/atom DH_LMP_PBE = 0.43612083 eV/atom DH_PBE = 0.43900619 eV/atom Cp_solid_PBE = 1.70192188e-04 eV/atom/K Cp_liquid_PBE = 1.70192188e-04 eV/atom/K Cp_avg_PBE = 1.70192188e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.50708307 eV/atom MT_PBE = 2616.20908648 K