======================================================================================================= 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: 6.0601166200000005 -6.2977206799999994 6.8563424899999994 8.4844483900000007 2.0993564400000007 -6.8564825000000003 2.4241970500000005 8.3973092000000005 6.8565333299999995 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.108 11.109 11.109 94.096 85.902 94.096 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 5.2888787410731768E-002 7.4042042095752936E-002 2.1154177854046271E-002 -5.4964835558561818E-002 1.8320492702785698E-002 7.3283662591640625E-002 4.8616970245694870E-002 -4.8615725455262299E-002 4.8615315395916840E-002 In SUPER-cell, number of atoms: 104 total: 104 POSCAR_STRCT atoms = 104 Accepted radius = 11 with 104 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/2a355bce-4a10-4c07-97aa-240259e8aabc/Cr2/Dir_lammps ['Cr'] elements: ['Cr'] counts: [104] 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 = -43840.842600 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = -18901.223400 New scale = 0.99 ============================== Iteration 3 Current scale = 0.99 Pressure = 6661.112340 Step reduced to 0.0025 New scale = 0.9924999999999999 ============================== Iteration 4 Current scale = 0.9924999999999999 Pressure = -6498.774058 Step reduced to 0.00125 New scale = 0.99125 ============================== Iteration 5 Current scale = 0.99125 Pressure = -57.650457 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.99125 ============================== Iteration 1 Current scale = 0.99125 Pressure = 32243.394000 New scale = 1.00125 ============================== Iteration 2 Current scale = 1.00125 Pressure = -20201.787940 Step reduced to 0.005 New scale = 0.99625 ============================== Iteration 3 Current scale = 0.99625 Pressure = 5074.834300 Step reduced to 0.0025 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = -7782.150450 Step reduced to 0.00125 New scale = 0.9974999999999999 ============================== Iteration 5 Current scale = 0.9974999999999999 Pressure = -1424.188203 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 43259.431000 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -6162.597538 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = 16268.554638 Step reduced to 0.0025 New scale = 1.005 ============================== Iteration 4 Current scale = 1.005 Pressure = 4590.235637 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.005 ============================== Iteration 1 Current scale = 1.005 Pressure = 35738.210200 New scale = 1.015 ============================== Iteration 2 Current scale = 1.015 Pressure = -7737.780240 Step reduced to 0.005 New scale = 1.01 ============================== Iteration 3 Current scale = 1.01 Pressure = 12113.591240 Step reduced to 0.0025 New scale = 1.0125 ============================== Iteration 4 Current scale = 1.0125 Pressure = 2858.056680 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/2a355bce-4a10-4c07-97aa-240259e8aabc/Cr2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2a355bce-4a10-4c07-97aa-240259e8aabc/Cr2/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 = 6610.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6622.7910745180197 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: 1.0125 ============================== Iteration 1 Current scale = 1.0125 Pressure = 54091.858300 New scale = 1.0225 ============================== Iteration 2 Current scale = 1.0225 Pressure = 11753.436880 New scale = 1.0325 ============================== Iteration 3 Current scale = 1.0325 Pressure = -24777.651950 Step reduced to 0.005 New scale = 1.0275 ============================== Iteration 4 Current scale = 1.0275 Pressure = -6457.250200 New scale = 1.0225000000000002 ============================== Iteration 5 Current scale = 1.0225000000000002 Pressure = 11755.696000 Step reduced to 0.0025 New scale = 1.0250000000000001 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/2a355bce-4a10-4c07-97aa-240259e8aabc/Cr2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2a355bce-4a10-4c07-97aa-240259e8aabc/Cr2/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 = 10784.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10796.456761022615 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: 1.0125 ============================== Iteration 1 Current scale = 1.0125 Pressure = 34744.700900 New scale = 1.0225 ============================== Iteration 2 Current scale = 1.0225 Pressure = -8351.701075 Step reduced to 0.005 New scale = 1.0175 ============================== Iteration 3 Current scale = 1.0175 Pressure = 11982.803560 Step reduced to 0.0025 New scale = 1.02 ============================== Iteration 4 Current scale = 1.02 Pressure = -511.503687 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/2a355bce-4a10-4c07-97aa-240259e8aabc/Cr2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2a355bce-4a10-4c07-97aa-240259e8aabc/Cr2/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 = 10437.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10398.809457687112 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -9056.187018 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 13423.369480 Step reduced to 0.0025 New scale = 1.0175 ============================== Iteration 3 Current scale = 1.0175 Pressure = -526.515630 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 3331.848674 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 2128.471750 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -322.480800 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -993.835430 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -1627.196248 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/2a355bce-4a10-4c07-97aa-240259e8aabc/Cr2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2a355bce-4a10-4c07-97aa-240259e8aabc/Cr2/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 = 2598.66 K Uncertainty = 108.84 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2598.5080972672140 108.85405924062860 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 2598.5080972672140 108.85405924062860 possibilities: current fit 0 2598.5080972672140 108.85405924062860 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 -9.506159 0.128053 995.443166 12.119450 -7415.298875 0.00000044 up 3.380e-08 1500/1 -9.424630 0.192329 1495.113000 12.237020 4976.259262 -0.00000023 down 2.620e-07 2000/1 -9.330272 0.256266 1992.137600 12.393112 14765.384440 -0.00000465 down 9.000e-08 2400/1 -9.216342 0.317287 2466.495655 12.774558 -3734.827357 -0.00002558 down 1.030e-09 2400/2 -9.219494 0.312800 2431.615695 12.719955 1778.123135 -0.00001403 down 1.430e-07 2400/3 -9.224216 0.305249 2372.918525 12.652152 10989.737300 -0.00000482 down 5.050e-08 2400/4 -9.223749 0.310078 2410.458140 12.698323 6730.414692 -0.00000809 down 7.070e-08 2800/1 -8.820765 0.357573 2779.668235 13.652456 -6814.030520 0.00000989 up 7.770e-05 2800/2 -8.832271 0.355688 2765.016425 13.634667 -8741.667169 0.00000681 up 1.130e-04 2800/3 -8.832328 0.362730 2819.761170 13.652934 -11227.324835 0.00000495 up 8.870e-05 2800/4 -8.830162 0.359171 2792.089135 13.654701 -11200.615910 0.00000470 up 8.650e-05 500/1 -9.580407 0.063767 495.710029 11.902898 194.806046 0.00000032 up 2.150e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/2a355bce-4a10-4c07-97aa-240259e8aabc/Cr2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2a355bce-4a10-4c07-97aa-240259e8aabc/Cr2/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 = 2598.72 K Uncertainty = 108.93 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/2a355bce-4a10-4c07-97aa-240259e8aabc/Cr2/Dir_lammps/cost_table.out Collected 47 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 47 Total wall time = 28:16:27 Total seconds = 101787 Total GPU hours = 28.27 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2598.716766997016 STD_LMP = 108.92660852538421 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.22337740 PBE_energy_eV_per_atom = -9.22107313 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.83647993 PBE_energy_eV_per_atom = -8.88544218 DH_LMP_raw_PBE = 0.38689748 eV/atom DH_LMP_PBE = 0.31433004 eV/atom DH_PBE = 0.26306352 eV/atom Cp_solid_PBE = 1.81418578e-04 eV/atom/K Cp_liquid_PBE = 1.81418578e-04 eV/atom/K Cp_avg_PBE = 1.81418578e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.33563095 eV/atom MT_PBE = 2174.87191220 K