======================================================================================================= 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 = 9 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -10.180290823208948 -5.9999999999999999E-016 10.180290823208948 5.9999999999999999E-016 10.180290823208948 0.0000000000000000 5.9999999999999999E-016 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.180 10.180 10.180 90.000 90.000 90.000 In UNIT-cell, number of atoms: 4 8 total: 12 Inverse Matrix is: 5.7893643277080449E-018 -0.0000000000000000 9.8229020895965746E-002 5.7893643277080449E-018 9.8229020895965746E-002 5.7893643277080449E-018 -9.8229020895965746E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 32 64 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 9 with 96 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/49f61bee-ff3a-424f-8ac5-02fd4a309ded/Zr4O8/Dir_lammps ['Zr', 'O'] elements: ['Zr', 'O'] counts: [32, 64] 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 = 31223.528000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -13096.525940 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 7732.741100 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = -2212.847680 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 28893.210500 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -16371.522100 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = 6953.137620 Step reduced to 0.0025 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = -1518.065760 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 27673.202600 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -6815.559810 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = 4135.655774 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 36705.929200 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -141.033840 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/49f61bee-ff3a-424f-8ac5-02fd4a309ded/Zr4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/49f61bee-ff3a-424f-8ac5-02fd4a309ded/Zr4O8/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 = 6615.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6618.9760650078679 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: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 37273.917000 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = 20746.896540 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = -20296.063645 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 4 Current scale = 1.0450000000000004 Pressure = 4016.615820 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/49f61bee-ff3a-424f-8ac5-02fd4a309ded/Zr4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/49f61bee-ff3a-424f-8ac5-02fd4a309ded/Zr4O8/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 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 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9737.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9740.9052984187711 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 41335.777100 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = 18705.754200 New scale = 1.0650000000000004 ============================== Iteration 3 Current scale = 1.0650000000000004 Pressure = 1095.081930 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/49f61bee-ff3a-424f-8ac5-02fd4a309ded/Zr4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/49f61bee-ff3a-424f-8ac5-02fd4a309ded/Zr4O8/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 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14264.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14289.884840327533 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 19300.112740 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = -204.641640 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/49f61bee-ff3a-424f-8ac5-02fd4a309ded/Zr4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/49f61bee-ff3a-424f-8ac5-02fd4a309ded/Zr4O8/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 2 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 | 1 | 0 | 1 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14386.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14376.928605472332 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -1165.027632 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 3552.744450 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -5474.853745 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = 4038.833899 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = -9351.871008 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = 9301.984140 Step reduced to 0.0025 New scale = 1.0525000000000004 ============================== Iteration 3 Current scale = 1.0525000000000004 Pressure = 7619.534450 New scale = 1.0550000000000004 ============================== Iteration 4 Current scale = 1.0550000000000004 Pressure = -2111.949260 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = -5404.394420 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = 15167.319020 Step reduced to 0.0025 New scale = 1.0525000000000004 ============================== Iteration 3 Current scale = 1.0525000000000004 Pressure = 9109.250990 New scale = 1.0550000000000004 ============================== Iteration 4 Current scale = 1.0550000000000004 Pressure = 272.824211 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = 4216.218200 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/49f61bee-ff3a-424f-8ac5-02fd4a309ded/Zr4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/49f61bee-ff3a-424f-8ac5-02fd4a309ded/Zr4O8/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 9 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 2800 | 4 | 0 | 4 3200 | 1 | 3 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3186.26 K Uncertainty = 10590.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3186.2592651790419 10684.683624336776 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 1 3 4 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0650000000000004 ============================== Iteration 1 Current scale = 1.0650000000000004 Pressure = 9299.392050 New scale = 1.0750000000000004 ============================== Iteration 2 Current scale = 1.0750000000000004 Pressure = -579.198140 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0750000000000004 ============================== Iteration 1 Current scale = 1.0750000000000004 Pressure = 10971.623000 New scale = 1.0850000000000004 ============================== Iteration 2 Current scale = 1.0850000000000004 Pressure = -5236.385286 Step reduced to 0.005 New scale = 1.0800000000000005 ============================== Iteration 3 Current scale = 1.0800000000000005 Pressure = 8734.387100 Step reduced to 0.0025 New scale = 1.0825000000000005 ============================== Iteration 4 Current scale = 1.0825000000000005 Pressure = -5975.407930 Step reduced to 0.00125 New scale = 1.0812500000000005 ============================== Iteration 5 Current scale = 1.0812500000000005 Pressure = 3463.545320 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0812500000000005 ============================== Iteration 1 Current scale = 1.0812500000000005 Pressure = -12305.599040 Step reduced to 0.005 New scale = 1.0762500000000006 ============================== Iteration 2 Current scale = 1.0762500000000006 Pressure = -954.114090 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Wrote /data/qhong7/qhong7/sluschi_auto/49f61bee-ff3a-424f-8ac5-02fd4a309ded/Zr4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/49f61bee-ff3a-424f-8ac5-02fd4a309ded/Zr4O8/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 7 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 | 4 | 0 | 4 3200 | 1 | 3 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3117.19 K Uncertainty = 115.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3116.5918734822549 116.20130247142733 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 1 3 4 3600 0 4 4 current fit 1 3116.5918734822549 116.20130247142733 possibilities: current fit 0 3116.5918734822549 116.20130247142733 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 -9.318675 0.128771 1001.433525 12.203969 -1293.135710 -0.00000036 down 4.240e-08 P1 (1) 1500/1 -9.245765 0.190953 1485.007870 12.401721 4414.233890 -0.00000101 down 8.610e-09 P1 (1) 2000/1 -9.165835 0.256812 1997.189850 12.648110 549.070010 -0.00000358 down 2.410e-07 2800/1 -8.959229 0.358631 2789.014605 13.411029 8881.438762 0.00000502 up 1.640e-06 P1 (1) 2800/2 -8.993728 0.363274 2825.120465 13.323255 -1759.856828 0.00000050 up 2.170e-07 P1 (1) 2800/3 -8.990002 0.363283 2825.195560 13.328931 -2156.426590 -0.00000291 down 5.980e-08 P1 (1) 2800/4 -8.973198 0.363859 2829.670195 13.466773 -8969.511060 0.00000267 up 8.030e-07 P1 (1) 3200/1 -8.818338 0.412174 3205.411055 14.259537 28176.128295 0.00000943 up 9.920e-06 P1 (1) 3200/2 -8.808599 0.411899 3203.274705 14.180881 41582.857000 0.00001401 up 3.350e-05 P1 (1) 3200/3 -8.807043 0.407410 3168.359550 14.223212 33335.911600 0.00001084 up 2.980e-05 P1 (1) 3200/4 -8.840037 0.409707 3186.225415 14.169824 2305.926532 0.00000389 up 1.320e-06 P1 (1) 3600/1 -8.698412 0.464431 3611.808285 15.683805 22877.107210 0.00000674 up 4.770e-05 P1 (1) 3600/2 -8.688210 0.464490 3612.268195 15.873446 12952.892757 0.00000638 up 3.870e-05 P1 (1) 3600/3 -8.693446 0.459764 3575.509860 15.905727 19683.418440 0.00000282 up 7.530e-05 P1 (1) 3600/4 -8.687866 0.459462 3573.163360 16.025119 17074.549892 0.00000659 up 7.910e-05 P1 (1) 500/1 -9.387015 0.064030 497.953884 11.988632 -1505.975407 0.00000022 up 7.990e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/49f61bee-ff3a-424f-8ac5-02fd4a309ded/Zr4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/49f61bee-ff3a-424f-8ac5-02fd4a309ded/Zr4O8/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 7 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 | 4 | 0 | 4 3200 | 1 | 3 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3117.38 K Uncertainty = 115.73 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/49f61bee-ff3a-424f-8ac5-02fd4a309ded/Zr4O8/Dir_lammps/cost_table.out Collected 60 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 60 Total wall time = 20:36:18 Total seconds = 74178 Total GPU hours = 20.61 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3117.3786178384084 STD_LMP = 115.72589552260189 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.95628937 PBE_energy_eV_per_atom = -9.04961827 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.80611059 PBE_energy_eV_per_atom = -8.90480244 DH_LMP_raw_PBE = 0.15017878 eV/atom DH_LMP_PBE = 0.07307544 eV/atom DH_PBE = 0.06771248 eV/atom Cp_solid_PBE = 1.90770785e-04 eV/atom/K Cp_liquid_PBE = 2.91125109e-04 eV/atom/K Cp_avg_PBE = 2.40947947e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.14481583 eV/atom MT_PBE = 2888.59626584 K