======================================================================================================= 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: 5.3325304300000003 7.5413357399999992 6.1574740000000006 2.6662681999999998 -7.5413357399999992 7.6968455000000002 9.7763100999999999 -2.5137785799999999 -4.6181084999999999 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.101 11.101 11.101 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 3.9778710118860902E-002 1.4206690886839499E-002 7.6716057696064197E-002 6.4292140005095921E-002 -6.2282981906894963E-002 -1.8082145218313500E-002 4.9213395720958224E-002 6.3977414437245694E-002 -4.4292056148862405E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/710341a7-1708-40d3-b0c7-5e625a6a6185/SiC/Dir_lammps ['Si', 'C'] elements: ['Si', 'C'] counts: [66, 66] 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 = 5822.181910 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -48886.238200 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -21769.290200 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 5821.935800 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -7997.752260 Step reduced to 0.00125 New scale = 1.0012500000000002 Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0012500000000002 ============================== Iteration 1 Current scale = 1.0012500000000002 Pressure = 11722.370080 New scale = 1.0112500000000002 ============================== Iteration 2 Current scale = 1.0112500000000002 Pressure = -47077.510100 Step reduced to 0.005 New scale = 1.0062500000000003 ============================== Iteration 3 Current scale = 1.0062500000000003 Pressure = -18305.437100 New scale = 1.0012500000000004 ============================== Iteration 4 Current scale = 1.0012500000000004 Pressure = 11725.571510 Step reduced to 0.0025 New scale = 1.0037500000000004 ============================== Iteration 5 Current scale = 1.0037500000000004 Pressure = -3502.590400 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0037500000000004 ============================== Iteration 1 Current scale = 1.0037500000000004 Pressure = 11854.674855 New scale = 1.0137500000000004 ============================== Iteration 2 Current scale = 1.0137500000000004 Pressure = -49182.898900 Step reduced to 0.005 New scale = 1.0087500000000005 ============================== Iteration 3 Current scale = 1.0087500000000005 Pressure = -19677.946810 New scale = 1.0037500000000006 ============================== Iteration 4 Current scale = 1.0037500000000006 Pressure = 11491.831150 Step reduced to 0.0025 New scale = 1.0062500000000005 ============================== Iteration 5 Current scale = 1.0062500000000005 Pressure = -3491.099670 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0062500000000005 ============================== Iteration 1 Current scale = 1.0062500000000005 Pressure = 20538.414410 New scale = 1.0162500000000005 ============================== Iteration 2 Current scale = 1.0162500000000005 Pressure = -24028.849680 Step reduced to 0.005 New scale = 1.0112500000000006 ============================== Iteration 3 Current scale = 1.0112500000000006 Pressure = -17639.321820 New scale = 1.0062500000000008 ============================== Iteration 4 Current scale = 1.0062500000000008 Pressure = 13170.757716 Step reduced to 0.0025 New scale = 1.0087500000000007 ============================== Iteration 5 Current scale = 1.0087500000000007 Pressure = -2267.292949 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/710341a7-1708-40d3-b0c7-5e625a6a6185/SiC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/710341a7-1708-40d3-b0c7-5e625a6a6185/SiC/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 = 6611.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6634.3477585141754 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: 1.0087500000000007 ============================== Iteration 1 Current scale = 1.0087500000000007 Pressure = 113466.111000 New scale = 1.0187500000000007 ============================== Iteration 2 Current scale = 1.0187500000000007 Pressure = 92965.055200 New scale = 1.0287500000000007 ============================== Iteration 3 Current scale = 1.0287500000000007 Pressure = 68935.140700 New scale = 1.0387500000000007 ============================== Iteration 4 Current scale = 1.0387500000000007 Pressure = 37197.205000 New scale = 1.0487500000000007 ============================== Iteration 5 Current scale = 1.0487500000000007 Pressure = -7833.730970 Step reduced to 0.005 New scale = 1.0437500000000008 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/710341a7-1708-40d3-b0c7-5e625a6a6185/SiC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/710341a7-1708-40d3-b0c7-5e625a6a6185/SiC/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 = 10788.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10809.662735586846 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: 1.0087500000000007 ============================== Iteration 1 Current scale = 1.0087500000000007 Pressure = 52307.511500 New scale = 1.0187500000000007 ============================== Iteration 2 Current scale = 1.0187500000000007 Pressure = 10714.891740 New scale = 1.0287500000000007 ============================== Iteration 3 Current scale = 1.0287500000000007 Pressure = -46856.293500 Step reduced to 0.005 New scale = 1.0237500000000008 ============================== Iteration 4 Current scale = 1.0237500000000008 Pressure = -24907.877790 New scale = 1.018750000000001 ============================== Iteration 5 Current scale = 1.018750000000001 Pressure = -11386.388751 New scale = 1.013750000000001 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/710341a7-1708-40d3-b0c7-5e625a6a6185/SiC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/710341a7-1708-40d3-b0c7-5e625a6a6185/SiC/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 = 10440.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10420.859899751418 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: 1.013750000000001 ============================== Iteration 1 Current scale = 1.013750000000001 Pressure = 31855.905090 New scale = 1.023750000000001 ============================== Iteration 2 Current scale = 1.023750000000001 Pressure = -25171.826260 Step reduced to 0.005 New scale = 1.0187500000000012 ============================== Iteration 3 Current scale = 1.0187500000000012 Pressure = 1113.940490 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0187500000000012 ============================== Iteration 1 Current scale = 1.0187500000000012 Pressure = -19083.314040 Step reduced to 0.005 New scale = 1.0137500000000013 ============================== Iteration 2 Current scale = 1.0137500000000013 Pressure = 27164.608380 Step reduced to 0.0025 New scale = 1.0162500000000012 ============================== Iteration 3 Current scale = 1.0162500000000012 Pressure = 36171.748100 New scale = 1.0187500000000012 ============================== Iteration 4 Current scale = 1.0187500000000012 Pressure = 5617.240720 New scale = 1.021250000000001 ============================== Iteration 5 Current scale = 1.021250000000001 Pressure = -10733.622180 Step reduced to 0.00125 New scale = 1.0200000000000011 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0200000000000011 ============================== Iteration 1 Current scale = 1.0200000000000011 Pressure = 16349.998300 New scale = 1.0300000000000011 ============================== Iteration 2 Current scale = 1.0300000000000011 Pressure = -23797.990894 Step reduced to 0.005 New scale = 1.0250000000000012 ============================== Iteration 3 Current scale = 1.0250000000000012 Pressure = -6581.933450 New scale = 1.0200000000000014 ============================== Iteration 4 Current scale = 1.0200000000000014 Pressure = -27270.203960 New scale = 1.0150000000000015 ============================== Iteration 5 Current scale = 1.0150000000000015 Pressure = 36757.833090 Step reduced to 0.0025 New scale = 1.0175000000000014 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: 1.0437500000000008 ============================== Iteration 1 Current scale = 1.0437500000000008 Pressure = 31041.899000 New scale = 1.0537500000000009 ============================== Iteration 2 Current scale = 1.0537500000000009 Pressure = 29598.729900 New scale = 1.0637500000000009 ============================== Iteration 3 Current scale = 1.0637500000000009 Pressure = 29791.844500 New scale = 1.0737500000000009 ============================== Iteration 4 Current scale = 1.0737500000000009 Pressure = 19920.138300 New scale = 1.0837500000000009 ============================== Iteration 5 Current scale = 1.0837500000000009 Pressure = -18112.261230 Step reduced to 0.005 New scale = 1.078750000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.078750000000001 ============================== Iteration 1 Current scale = 1.078750000000001 Pressure = 17318.801000 New scale = 1.088750000000001 ============================== Iteration 2 Current scale = 1.088750000000001 Pressure = 6104.511400 New scale = 1.098750000000001 ============================== Iteration 3 Current scale = 1.098750000000001 Pressure = -6766.237870 Step reduced to 0.005 New scale = 1.093750000000001 ============================== Iteration 4 Current scale = 1.093750000000001 Pressure = -9198.932236 New scale = 1.0887500000000012 ============================== Iteration 5 Current scale = 1.0887500000000012 Pressure = -2012.057229 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0887500000000012 ============================== Iteration 1 Current scale = 1.0887500000000012 Pressure = 5839.411000 New scale = 1.0987500000000012 ============================== Iteration 2 Current scale = 1.0987500000000012 Pressure = -5306.049130 Step reduced to 0.005 New scale = 1.0937500000000013 ============================== Iteration 3 Current scale = 1.0937500000000013 Pressure = -2605.023660 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/710341a7-1708-40d3-b0c7-5e625a6a6185/SiC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/710341a7-1708-40d3-b0c7-5e625a6a6185/SiC/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 = 2598.37 K Uncertainty = 108.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2598.5532020171054 108.66510652503578 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 2598.5532020171054 108.66510652503578 possibilities: current fit 0 2598.5532020171054 108.66510652503578 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 -7.406360 0.128814 1000.335045 10.610787 -3634.370107 -0.00000003 down 1.370e-08 P1 (1) 1500/1 -7.351218 0.192843 1497.573400 10.652192 -1027.348463 0.00000056 up 2.270e-09 P1 (1) 2000/1 -7.294777 0.255488 1984.057165 10.685699 2577.483420 -0.00000068 down 3.790e-10 P1 (1) 2400/1 -7.195682 0.309461 2403.195130 10.806841 10215.791685 -0.00000080 down 2.540e-07 P1 (1) 2400/2 -7.154262 0.312083 2423.560990 10.842629 20699.629730 -0.00000046 down 1.190e-08 P1 (1) 2400/3 -7.196938 0.310923 2414.550275 10.715777 25550.367200 -0.00001007 down 5.960e-08 P1 (1) 2400/4 -7.210637 0.308217 2393.539740 10.725352 20970.429880 -0.00000168 down 1.090e-07 P1 (1) 2800/1 -6.638449 0.359737 2793.632320 12.410070 -11535.154407 -0.00000677 down 4.910e-05 P1 (1) 2800/2 -6.290348 0.361255 2805.418310 14.144131 17034.529868 0.00000675 up 8.660e-05 P1 (1) 2800/3 -6.274505 0.360271 2797.774610 14.545460 12923.116872 0.00000241 up 1.400e-04 P1 (1) 2800/4 -6.261526 0.358744 2785.916780 14.634564 13046.131990 0.00000675 up 1.560e-04 P1 (1) 500/1 -7.463071 0.064585 501.551472 10.538892 371.191770 -0.00000004 down 4.890e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/710341a7-1708-40d3-b0c7-5e625a6a6185/SiC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/710341a7-1708-40d3-b0c7-5e625a6a6185/SiC/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 = 2599.08 K Uncertainty = 109.28 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/710341a7-1708-40d3-b0c7-5e625a6a6185/SiC/Dir_lammps/cost_table.out Collected 68 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 68 Total wall time = 10:28:16 Total seconds = 37696 Total GPU hours = 10.47 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2599.080680757855 STD_LMP = 109.2771610403238 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.18428172 PBE_energy_eV_per_atom = -7.03171088 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.36635521 PBE_energy_eV_per_atom = -6.19145906 DH_LMP_raw_PBE = 0.81792652 eV/atom DH_LMP_PBE = 0.76320026 eV/atom DH_PBE = 0.78552556 eV/atom Cp_solid_PBE = 1.36815633e-04 eV/atom/K Cp_liquid_PBE = 1.36815633e-04 eV/atom/K Cp_avg_PBE = 1.36815633e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.84025181 eV/atom MT_PBE = 2675.10955339 K