======================================================================================================= 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: -9.0777808800000006 0.0000000000000000 6.4575354200000001 4.5388904400000003 -7.8615912899999998 6.4575354200000001 4.5388904400000003 7.8615912899999998 6.4575354200000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.140 11.140 11.140 89.771 89.771 89.771 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -7.3439387387665894E-002 3.6719693693832947E-002 3.6719693693832947E-002 0.0000000000000000 -6.3600355393189117E-002 6.3600355393189117E-002 5.1619280678035111E-002 5.1619280678035111E-002 5.1619280678035111E-002 In SUPER-cell, number of atoms: 54 108 total: 162 POSCAR_STRCT atoms = 162 Accepted radius = 11 with 162 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/efda765b-e652-4b85-91ba-5401a67f57fe/TiB2/Dir_lammps ['Ti', 'B'] elements: ['Ti', 'B'] counts: [54, 108] solid atom IDs: 1:162 liquid atom IDs: 163:324 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 = 1802.077904 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 = 29889.580000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -36655.098600 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -4633.093957 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 = 30641.077900 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -33725.137400 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -2135.805667 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 = 126151.380000 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 75321.011000 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = 16264.582640 New scale = 1.0400000000000003 ============================== Iteration 4 Current scale = 1.0400000000000003 Pressure = -18421.577020 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 5 Current scale = 1.0350000000000004 Pressure = -6704.729813 New scale = 1.0300000000000005 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/efda765b-e652-4b85-91ba-5401a67f57fe/TiB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/efda765b-e652-4b85-91ba-5401a67f57fe/TiB2/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 = 6609.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6614.5537519418758 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: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 82709.113500 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = 40531.310300 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = -9615.450450 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 4 Current scale = 1.0450000000000006 Pressure = 18648.569550 Step reduced to 0.0025 New scale = 1.0475000000000005 ============================== Iteration 5 Current scale = 1.0475000000000005 Pressure = 5340.642660 New scale = 1.0500000000000005 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/efda765b-e652-4b85-91ba-5401a67f57fe/TiB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/efda765b-e652-4b85-91ba-5401a67f57fe/TiB2/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 = 9752.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9724.9926758049914 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: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 43623.962000 New scale = 1.0600000000000005 ============================== Iteration 2 Current scale = 1.0600000000000005 === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 2997.858604097331 STD_LMP = 106.8063833892632 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.65141798 PBE_energy_eV_per_atom = -7.65557712 N_solid_PBE = 4 SEM_lammps_solid_PBE = 1.26021290e-02 eV/atom SEM_PBE_solid = 1.23904735e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.34683588 PBE_energy_eV_per_atom = -7.36821740 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 3.40070556e-02 eV/atom SEM_PBE_liquid = 3.45282806e-02 eV/atom DH_LMP_raw_PBE = 0.30458210 eV/atom DH_LMP_PBE = 0.30458210 eV/atom DH_PBE = 0.28735972 eV/atom STD_DH_LMP_PBE = 3.62669751e-02 eV/atom STD_DH_PBE = 3.66841382e-02 eV/atom COV_DH_PBE_LMP = 1.32909787e-03 (eV/atom)^2 DH_raw_PBE = 0.28735972 eV/atom MT_PBE = 2828.34678093 K STD_PBE = 104.81500200 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2997.858604097331 STD_LMP = 106.8063833892632 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.65141798 R2SCAN_energy_eV_per_atom = -9.82291717 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 1.26021290e-02 eV/atom SEM_R2SCAN_solid = 1.29445688e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.34683588 R2SCAN_energy_eV_per_atom = -9.52378024 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 3.40070556e-02 eV/atom SEM_R2SCAN_liquid = 3.56715220e-02 eV/atom DH_LMP_raw_R2SCAN = 0.30458210 eV/atom DH_LMP_R2SCAN = 0.30458210 eV/atom DH_R2SCAN = 0.29913693 eV/atom STD_DH_LMP_R2SCAN = 3.62669751e-02 eV/atom STD_DH_R2SCAN = 3.79475868e-02 eV/atom COV_DH_R2SCAN_LMP = 1.37491400e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.29913693 eV/atom MT_R2SCAN = 2944.26431905 K STD_R2SCAN = 108.54469620 K === DFT corrections end === Pressure = -2377.998330 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/efda765b-e652-4b85-91ba-5401a67f57fe/TiB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/efda765b-e652-4b85-91ba-5401a67f57fe/TiB2/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 = 14260.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14283.352089315702 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: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 15945.062460 New scale = 1.0600000000000005 ============================== Iteration 2 Current scale = 1.0600000000000005 Pressure = -13476.912180 Step reduced to 0.005 New scale = 1.0550000000000006 ============================== Iteration 3 Current scale = 1.0550000000000006 Pressure = -3556.950723 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/efda765b-e652-4b85-91ba-5401a67f57fe/TiB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/efda765b-e652-4b85-91ba-5401a67f57fe/TiB2/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 = 14376.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14425.191452248877 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: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 1914.592000 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 3576.736130 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -1611.990092 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: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = -5085.971829 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 2 Current scale = 1.0500000000000007 Pressure = 17147.041500 Step reduced to 0.0025 New scale = 1.0525000000000007 ============================== Iteration 3 Current scale = 1.0525000000000007 Pressure = 8501.246540 New scale = 1.0550000000000006 ============================== Iteration 4 Current scale = 1.0550000000000006 Pressure = -1608.226822 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = 831.472137 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = 10134.048900 New scale = 1.0650000000000006 ============================== Iteration 2 Current scale = 1.0650000000000006 Pressure = -30220.063400 Step reduced to 0.005 New scale = 1.0600000000000007 ============================== Iteration 3 Current scale = 1.0600000000000007 Pressure = 868.659850 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/efda765b-e652-4b85-91ba-5401a67f57fe/TiB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/efda765b-e652-4b85-91ba-5401a67f57fe/TiB2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 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 2800 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2996.75 K Uncertainty = 107.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.4544742850258 106.53183678938784 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 4 4 3600 0 1 1 current fit 1 2997.4544742850258 106.53183678938784 possibilities: current fit 0 2997.4544742850258 106.53183678938784 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 -8.007387 0.128534 997.463099 8.815676 -2311.637274 0.00000046 up 1.030e-08 P6/mmm (191) 1500/1 -7.938508 0.195037 1513.541680 8.931654 -986.431926 -0.00000003 down 9.350e-10 P1 (1) 2000/1 -7.741592 0.256763 1992.557735 9.032766 36137.348400 -0.00000644 down 1.200e-07 P1 (1) 2800/1 -7.680415 0.362023 2809.401050 9.369305 1660.456060 -0.00004152 down 3.120e-07 P1 (1) 2800/2 -7.631027 0.368823 2862.169725 9.590404 -32811.840300 -0.00005336 down 2.250e-07 P1 (1) 2800/3 -7.629017 0.362676 2814.470115 9.561058 -29120.236100 -0.00004469 down 1.400e-06 P1 (1) 2800/4 -7.604180 0.365291 2834.763515 9.581971 -25971.950510 -0.00004239 down 7.370e-08 P1 (1) 3200/1 -7.330048 0.415643 3225.506970 10.078102 -14284.517825 -0.00001931 down 1.160e-05 P1 (1) 3200/2 -7.267933 0.417783 3242.119455 10.200707 -15190.600945 -0.00001381 down 2.030e-05 P1 (1) 3200/3 -7.398716 0.419372 3254.444830 10.079523 -40715.964950 -0.00003352 down 9.280e-06 P1 (1) 3200/4 -7.314351 0.423139 3283.682635 10.142436 -18439.852518 -0.00002095 down 1.300e-05 P1 (1) 3600/1 -6.975006 0.456086 3539.359380 10.630209 9311.025812 0.00001986 up 4.130e-05 P1 (1) 500/1 -8.076938 0.064999 504.412595 8.690051 -797.123682 -0.00000012 down 5.380e-09 P6/mmm (191) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/efda765b-e652-4b85-91ba-5401a67f57fe/TiB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/efda765b-e652-4b85-91ba-5401a67f57fe/TiB2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 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 2800 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.86 K Uncertainty = 106.81 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/efda765b-e652-4b85-91ba-5401a67f57fe/TiB2/Dir_lammps/cost_table.out Collected 46 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 46 Total wall time = 2:32:30 Total seconds = 9150 Total GPU hours = 2.54 ====================================