======================================================================================================= 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 -9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.426 9.426 9.426 90.000 90.000 90.000 In UNIT-cell, number of atoms: 22 32 total: 54 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 0.10609255599459012 0.0000000000000000 0.10609255599459012 -0.0000000000000000 -0.10609255599459012 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 22 32 total: 54 POSCAR_STRCT atoms = 54 Accepted radius = 11 with 54 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/531f9085-a2ca-4ef6-a1c6-8d0e22de9f9e/C22Zr32/Dir_lammps ['C', 'Zr'] elements: ['C', 'Zr'] counts: [22, 32] 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 = 371.671903 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 = 15065.204450 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -24988.846300 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -6042.665621 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 15065.207866 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 4211.507930 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 20646.553160 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -17004.941010 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 93.115534 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 15684.829633 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -19657.612720 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = -3236.241330 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/531f9085-a2ca-4ef6-a1c6-8d0e22de9f9e/C22Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/531f9085-a2ca-4ef6-a1c6-8d0e22de9f9e/C22Zr32/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 = 6625.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6619.6099938636153 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: 1.0125000000000004 ============================== Iteration 1 Current scale = 1.0125000000000004 Pressure = 22573.989140 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = -11040.731630 Step reduced to 0.005 New scale = 1.0175000000000005 ============================== Iteration 3 Current scale = 1.0175000000000005 Pressure = 2978.588262 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/531f9085-a2ca-4ef6-a1c6-8d0e22de9f9e/C22Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/531f9085-a2ca-4ef6-a1c6-8d0e22de9f9e/C22Zr32/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 = 9742.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9728.7168438416193 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: 1.0175000000000005 ============================== Iteration 1 Current scale = 1.0175000000000005 Pressure = 42809.636800 New scale = 1.0275000000000005 ============================== Iteration 2 Current scale = 1.0275000000000005 Pressure = 5975.002420 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = -18155.128933 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 4 Current scale = 1.0325000000000006 Pressure = -141.653475 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/531f9085-a2ca-4ef6-a1c6-8d0e22de9f9e/C22Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/531f9085-a2ca-4ef6-a1c6-8d0e22de9f9e/C22Zr32/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12745.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12754.305384175705 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 50920.821250 New scale = 1.0425000000000006 ============================== Iteration 2 Current scale = 1.0425000000000006 Pressure = 28626.250600 New scale = 1.0525000000000007 ============================== Iteration 3 Current scale = 1.0525000000000007 Pressure = 11016.697680 New scale = 1.0625000000000007 ============================== Iteration 4 Current scale = 1.0625000000000007 Pressure = -5165.414358 Step reduced to 0.005 New scale = 1.0575000000000008 ============================== Iteration 5 Current scale = 1.0575000000000008 Pressure = -1711.964800 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/531f9085-a2ca-4ef6-a1c6-8d0e22de9f9e/C22Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/531f9085-a2ca-4ef6-a1c6-8d0e22de9f9e/C22Zr32/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 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 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17732.26 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17719.765152365366 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0575000000000008 ============================== Iteration 1 Current scale = 1.0575000000000008 Pressure = -14653.406539 Step reduced to 0.005 New scale = 1.0525000000000009 ============================== Iteration 2 Current scale = 1.0525000000000009 Pressure = -8925.398620 New scale = 1.047500000000001 ============================== Iteration 3 Current scale = 1.047500000000001 Pressure = 7518.394060 Step reduced to 0.0025 New scale = 1.050000000000001 ============================== Iteration 4 Current scale = 1.050000000000001 Pressure = -3428.417411 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/531f9085-a2ca-4ef6-a1c6-8d0e22de9f9e/C22Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/531f9085-a2ca-4ef6-a1c6-8d0e22de9f9e/C22Zr32/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 4000 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3712.05 K Uncertainty = 17764.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17688.362225584118 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = -7563.105753 Step reduced to 0.005 New scale = 1.0275000000000007 ============================== Iteration 2 Current scale = 1.0275000000000007 Pressure = 3313.466920 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0275000000000007 ============================== Iteration 1 Current scale = 1.0275000000000007 Pressure = 8384.420359 New scale = 1.0375000000000008 ============================== Iteration 2 Current scale = 1.0375000000000008 Pressure = -17580.706460 Step reduced to 0.005 New scale = 1.0325000000000009 ============================== Iteration 3 Current scale = 1.0325000000000009 Pressure = -4680.696823 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0325000000000009 ============================== Iteration 1 Current scale = 1.0325000000000009 Pressure = -10762.950630 Step reduced to 0.005 New scale = 1.027500000000001 ============================== Iteration 2 Current scale = 1.027500000000001 Pressure = 3618.851322 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.050000000000001 ============================== Iteration 1 Current scale = 1.050000000000001 Pressure = -19658.535024 Step reduced to 0.005 New scale = 1.045000000000001 ============================== Iteration 2 Current scale = 1.045000000000001 Pressure = -9306.801610 New scale = 1.0400000000000011 ============================== Iteration 3 Current scale = 1.0400000000000011 Pressure = 10973.648210 Step reduced to 0.0025 New scale = 1.042500000000001 ============================== Iteration 4 Current scale = 1.042500000000001 Pressure = 3291.704237 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.042500000000001 ============================== Iteration 1 Current scale = 1.042500000000001 Pressure = -6349.677170 Step reduced to 0.005 New scale = 1.0375000000000012 ============================== Iteration 2 Current scale = 1.0375000000000012 Pressure = 10197.082940 Step reduced to 0.0025 New scale = 1.0400000000000011 ============================== Iteration 3 Current scale = 1.0400000000000011 Pressure = -517.175030 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0400000000000011 ============================== Iteration 1 Current scale = 1.0400000000000011 Pressure = -1634.594544 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/531f9085-a2ca-4ef6-a1c6-8d0e22de9f9e/C22Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/531f9085-a2ca-4ef6-a1c6-8d0e22de9f9e/C22Zr32/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 9 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 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3797.71 K Uncertainty = 105.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3798.1314181944895 105.70976343838363 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 0 4 4 4400 0 1 1 current fit 1 3798.1314181944895 105.70976343838363 possibilities: current fit 0 3798.1314181944895 105.70976343838363 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 -9.384616 0.127553 996.015370 15.872764 1241.207443 0.00000008 up 1.650e-08 1500/1 -9.312078 0.189063 1476.321010 16.067172 1383.061256 0.00000063 up 1.810e-08 2000/1 -9.235767 0.252710 1973.321940 16.291591 -249.285390 0.00000010 up 4.450e-08 2800/1 -9.094688 0.346593 2706.422755 16.686006 -2223.889975 0.00000323 up 4.030e-08 3600/1 -8.868143 0.453037 3537.599250 17.118939 7759.238379 0.00001166 up 2.350e-07 3600/2 -8.952064 0.464431 3626.571910 17.136152 -5334.172108 0.00000189 up 1.860e-07 3600/3 -8.958214 0.457745 3574.361785 17.006561 3646.769358 -0.00000407 down 2.850e-07 3600/4 -8.950885 0.455846 3559.535855 17.122174 -2881.077385 -0.00000041 down 4.460e-08 4000/1 -8.270992 0.515181 4022.865570 18.813979 1608.172048 0.00000731 up 1.210e-04 4000/2 -8.282601 0.511254 3992.199905 18.807184 -1355.956512 0.00000436 up 4.230e-05 4000/3 -8.286235 0.502202 3921.511680 18.683790 5882.323900 0.00002034 up 7.910e-05 4000/4 -8.296802 0.507846 3965.584080 18.481196 13474.368160 0.00002815 up 7.520e-05 4400/1 -8.201222 0.579195 4522.727630 19.225031 2140.664251 0.00000533 up 7.590e-05 500/1 -9.450970 0.062747 489.969884 15.718066 706.281541 0.00000052 up 1.590e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/531f9085-a2ca-4ef6-a1c6-8d0e22de9f9e/C22Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/531f9085-a2ca-4ef6-a1c6-8d0e22de9f9e/C22Zr32/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 9 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 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3797.81 K Uncertainty = 105.34 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/531f9085-a2ca-4ef6-a1c6-8d0e22de9f9e/C22Zr32/Dir_lammps/cost_table.out Collected 57 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 57 Total wall time = 4:59:42 Total seconds = 17982 Total GPU hours = 5.00 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3797.8089179885574 STD_LMP = 105.3361216909849 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.91233102 PBE_energy_eV_per_atom = -9.01765623 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.27754560 PBE_energy_eV_per_atom = -8.42788772 DH_LMP_raw_PBE = 0.63478542 eV/atom DH_LMP_PBE = 0.55967409 eV/atom DH_PBE = 0.51465719 eV/atom Cp_solid_PBE = 1.70672929e-04 eV/atom/K Cp_liquid_PBE = 2.04883681e-04 eV/atom/K Cp_avg_PBE = 1.87778305e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.58976851 eV/atom MT_PBE = 3492.33542487 K