======================================================================================================= 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: -3.2000000000000001E-007 -1.1999999999999999E-007 -10.606063000000001 -1.1310000000000000E-005 10.224399160000001 -8.8000000000000004E-007 10.224412870000000 -1.1300000000000000E-005 2.9999999999999999E-007 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.606 10.224 10.224 90.000 90.000 90.000 In UNIT-cell, number of atoms: 30 total: 30 Inverse Matrix is: 2.7664782869147422E-009 1.0809416954153429E-007 9.7805127073396766E-002 -8.1150371045105617E-009 9.7805258221278349E-002 1.0818982781217111E-007 -9.4285693004086429E-002 -1.1065996474552014E-009 -2.9509209634400913E-009 In SUPER-cell, number of atoms: 60 total: 60 POSCAR_STRCT atoms = 60 Accepted radius = 11 with 60 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/9c1f5f87-9677-4b44-af28-fc3e9bbef27c/Ta30/Dir_lammps ['Ta'] elements: ['Ta'] counts: [60] 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 = -10415.040900 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 13475.546260 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 1320.190374 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 18561.788200 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -31631.717300 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -7416.529850 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 18561.788200 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 5362.926650 New scale = 1.0025 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 25770.750300 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -20409.566730 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = 1695.000950 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 25050.087100 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -19523.181400 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = 2160.879002 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/9c1f5f87-9677-4b44-af28-fc3e9bbef27c/Ta30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9c1f5f87-9677-4b44-af28-fc3e9bbef27c/Ta30/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 = 6633.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6631.2170451383499 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: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 37983.951400 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = -1458.649122 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9c1f5f87-9677-4b44-af28-fc3e9bbef27c/Ta30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9c1f5f87-9677-4b44-af28-fc3e9bbef27c/Ta30/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 = 10853.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10801.223651218554 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: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 15074.117750 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = -23231.525600 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 3 Current scale = 1.0175000000000003 Pressure = -3988.330170 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9c1f5f87-9677-4b44-af28-fc3e9bbef27c/Ta30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9c1f5f87-9677-4b44-af28-fc3e9bbef27c/Ta30/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 = 10437.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10431.359684758354 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: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = -2190.757620 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 2021.331009 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 4581.596391 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: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = -1484.671797 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = -7558.473702 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = 12084.751980 Step reduced to 0.0025 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = 1536.815080 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 6734.415970 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -28874.837200 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = -11839.023510 New scale = 1.0200000000000005 ============================== Iteration 4 Current scale = 1.0200000000000005 Pressure = 6734.415970 Step reduced to 0.0025 New scale = 1.0225000000000004 ============================== Iteration 5 Current scale = 1.0225000000000004 Pressure = -1088.303283 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9c1f5f87-9677-4b44-af28-fc3e9bbef27c/Ta30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9c1f5f87-9677-4b44-af28-fc3e9bbef27c/Ta30/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 3 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 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2779.36 K Uncertainty = 9194.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2779.3590520720004 9253.6663049954223 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 1 3 4 === 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 next job: 1 MD duplicate(s) at 3200.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = -2349.156310 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9c1f5f87-9677-4b44-af28-fc3e9bbef27c/Ta30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9c1f5f87-9677-4b44-af28-fc3e9bbef27c/Ta30/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 2400 | 4 | 0 | 4 2800 | 1 | 3 | 4 3200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2785.08 K Uncertainty = 8983.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2785.0791247617026 8984.2103161648120 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 1 3 4 3200 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 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 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 3028.143390 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 10310.208340 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = -28101.395800 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 3 Current scale = 1.0275000000000005 Pressure = -10657.749540 New scale = 1.0225000000000006 ============================== Iteration 4 Current scale = 1.0225000000000006 Pressure = 10310.208330 Step reduced to 0.0025 New scale = 1.0250000000000006 ============================== Iteration 5 Current scale = 1.0250000000000006 Pressure = -1276.969640 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = -951.832510 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /projects/bhin/hqj/sluschi_auto/9c1f5f87-9677-4b44-af28-fc3e9bbef27c/Ta30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9c1f5f87-9677-4b44-af28-fc3e9bbef27c/Ta30/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 2400 | 4 | 0 | 4 2800 | 1 | 3 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2719.29 K Uncertainty = 110.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2719.5568146734222 109.70863560499167 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 1 3 4 3200 0 4 4 current fit 1 2719.5568146734222 109.70863560499167 possibilities: current fit 0 2719.5568146734222 109.70863560499167 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 -11.688142 0.126384 985.961728 19.116773 734.207019 0.00000101 up 1.280e-08 1500/1 -11.616988 0.191271 1492.174085 19.382706 -5824.644522 0.00000053 up 4.580e-08 2000/1 -11.546196 0.254886 1988.457940 19.389562 13765.773900 -0.00000358 down 1.290e-08 2400/1 -11.478489 0.308139 2403.899020 19.627598 7835.764095 -0.00001970 down 2.320e-07 2400/2 -11.423028 0.311645 2431.253150 19.713494 3837.113333 -0.00001391 down 1.050e-06 2400/3 -11.474001 0.311889 2433.158120 19.715410 186.120048 -0.00002965 down 1.390e-08 2400/4 -11.474584 0.309282 2412.816435 19.655097 6364.547142 -0.00003324 down 1.230e-07 2800/1 -11.185082 0.357491 2788.912490 20.331586 2788.421848 0.00000164 up 2.630e-05 2800/2 -11.404310 0.348872 2721.673735 19.710517 18081.755370 -0.00000544 down 3.080e-07 2800/3 -11.186711 0.362567 2828.512055 20.409095 -1722.809765 0.00000443 up 1.830e-05 2800/4 -11.224422 0.356825 2783.718325 20.065468 16973.940100 0.00000607 up 8.850e-06 3200/1 -11.086940 0.409213 3192.413245 20.845460 -11065.604365 -0.00000001 down 1.280e-05 3200/2 -11.098078 0.410758 3204.462560 20.708006 -971.532183 0.00001422 up 2.670e-05 3200/3 -11.085548 0.405030 3159.779675 20.787980 -7825.156922 0.00000180 up 4.620e-05 3200/4 -11.076082 0.407976 3182.764455 20.739182 -561.924517 0.00000785 up 3.800e-05 500/1 -11.752610 0.063587 496.062484 18.909404 642.962849 0.00000008 up 1.100e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/9c1f5f87-9677-4b44-af28-fc3e9bbef27c/Ta30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9c1f5f87-9677-4b44-af28-fc3e9bbef27c/Ta30/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 2400 | 4 | 0 | 4 2800 | 1 | 3 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2719.89 K Uncertainty = 110.04 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/9c1f5f87-9677-4b44-af28-fc3e9bbef27c/Ta30/Dir_lammps/cost_table.out Collected 55 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 55 Total wall time = 17:45:56 Total seconds = 63956 Total GPU hours = 17.77 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2719.892467132085 STD_LMP = 110.03774746638291 SOLID (PBE present only): lammps_poteng_eV_per_atom = -11.45460083 PBE_energy_eV_per_atom = -11.48986549 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -11.19157167 PBE_energy_eV_per_atom = -11.24325136 DH_LMP_raw_PBE = 0.26302917 eV/atom DH_LMP_PBE = 0.19008158 eV/atom DH_PBE = 0.17366655 eV/atom Cp_solid_PBE = 1.51974130e-04 eV/atom/K Cp_liquid_PBE = 3.23433333e-04 eV/atom/K Cp_avg_PBE = 2.27961195e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.24661413 eV/atom MT_PBE = 2485.00847655 K