======================================================================================================= 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: -4.6613431199999988 6.5921378399999995 8.0736866999999997 8.5457972499999997 -2.1973792799999998 6.7280707199999998 5.4382361899999996 8.7895171199999993 -4.0368459000000003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.418 11.096 11.096 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -3.5755052296674750E-002 6.9406904485993376E-002 4.4168015344004406E-002 5.0565300826849069E-002 -1.7846573712110507E-002 7.1386273804124600E-002 6.1929576732275234E-002 5.4643744175536968E-002 -3.2786246505322185E-002 In SUPER-cell, number of atoms: 102 total: 102 POSCAR_STRCT atoms = 102 Accepted radius = 11 with 102 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/1e813f0c-856f-4ca9-85d4-d40ca226d182/Rh/Dir_lammps ['Rh'] elements: ['Rh'] counts: [102] 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 = -26546.237400 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 2762.166738 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = 33651.616100 New scale = 1.005 ============================== Iteration 2 Current scale = 1.005 Pressure = -28607.649900 Step reduced to 0.005 New scale = 0.9999999999999999 ============================== Iteration 3 Current scale = 0.9999999999999999 Pressure = 761.779760 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.9999999999999999 ============================== Iteration 1 Current scale = 0.9999999999999999 Pressure = 82095.728600 New scale = 1.0099999999999998 ============================== Iteration 2 Current scale = 1.0099999999999998 Pressure = 27531.465380 New scale = 1.0199999999999998 ============================== Iteration 3 Current scale = 1.0199999999999998 Pressure = -16806.544320 Step reduced to 0.005 New scale = 1.015 ============================== Iteration 4 Current scale = 1.015 Pressure = 1245.897313 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.015 ============================== Iteration 1 Current scale = 1.015 Pressure = 50008.010000 New scale = 1.025 ============================== Iteration 2 Current scale = 1.025 Pressure = 6571.717550 New scale = 1.035 ============================== Iteration 3 Current scale = 1.035 Pressure = -29020.485900 Step reduced to 0.005 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = -14097.865599 New scale = 1.0250000000000001 ============================== Iteration 5 Current scale = 1.0250000000000001 Pressure = 6571.717830 Step reduced to 0.0025 New scale = 1.0275 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/1e813f0c-856f-4ca9-85d4-d40ca226d182/Rh/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1e813f0c-856f-4ca9-85d4-d40ca226d182/Rh/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7271.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7274.7146967666222 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = -25610.201560 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = -5953.584821 New scale = 1.0175000000000003 ============================== Iteration 3 Current scale = 1.0175000000000003 Pressure = 14597.346250 Step reduced to 0.0025 New scale = 1.0200000000000002 ============================== Iteration 4 Current scale = 1.0200000000000002 Pressure = 4983.339950 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1e813f0c-856f-4ca9-85d4-d40ca226d182/Rh/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1e813f0c-856f-4ca9-85d4-d40ca226d182/Rh/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 1750 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1771.86 K Uncertainty = 6957.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6969.4066494669678 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = -8225.861620 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = 13315.281875 Step reduced to 0.0025 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = 2375.454981 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1e813f0c-856f-4ca9-85d4-d40ca226d182/Rh/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1e813f0c-856f-4ca9-85d4-d40ca226d182/Rh/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 1750 | 1 | 0 | 1 1875 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1919.14 K Uncertainty = 6708.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1919.1443015000000 6704.1534653274030 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 8091.990980 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -26444.518480 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -13797.157900 New scale = 1.0250000000000004 ============================== Iteration 4 Current scale = 1.0250000000000004 Pressure = 8091.990950 Step reduced to 0.0025 New scale = 1.0275000000000003 ============================== Iteration 5 Current scale = 1.0275000000000003 Pressure = -2662.643665 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -15399.243414 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = 9178.686420 Step reduced to 0.0025 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = -2569.068480 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = -2325.701870 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = -5843.182206 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = 14811.726130 Step reduced to 0.0025 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = 4517.593987 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 7329.049210 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -29745.859030 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -9805.141882 New scale = 1.0250000000000004 ============================== Iteration 4 Current scale = 1.0250000000000004 Pressure = 7329.047390 Step reduced to 0.0025 New scale = 1.0275000000000003 ============================== Iteration 5 Current scale = 1.0275000000000003 Pressure = -2617.024117 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -14373.536904 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = 8001.341400 Step reduced to 0.0025 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = -5093.676048 Step reduced to 0.00125 New scale = 1.0237500000000004 ============================== Iteration 4 Current scale = 1.0237500000000004 Pressure = 2724.647220 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1e813f0c-856f-4ca9-85d4-d40ca226d182/Rh/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1e813f0c-856f-4ca9-85d4-d40ca226d182/Rh/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 3 | 1 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1881.52 K Uncertainty = 501.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1881.5214709840002 512.02572054215227 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 3 1 4 2000 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 13351.903910 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -26769.504210 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = -10752.671580 New scale = 1.0200000000000005 ============================== Iteration 4 Current scale = 1.0200000000000005 Pressure = 13351.903820 Step reduced to 0.0025 New scale = 1.0225000000000004 ============================== Iteration 5 Current scale = 1.0225000000000004 Pressure = 1973.066409 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 6609.241140 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = -32179.239600 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 3 Current scale = 1.0275000000000005 Pressure = -12222.604470 New scale = 1.0225000000000006 ============================== Iteration 4 Current scale = 1.0225000000000006 Pressure = 6609.241280 Step reduced to 0.0025 New scale = 1.0250000000000006 ============================== Iteration 5 Current scale = 1.0250000000000006 Pressure = -3453.326878 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = -6787.974025 Step reduced to 0.005 New scale = 1.0200000000000007 ============================== Iteration 2 Current scale = 1.0200000000000007 Pressure = 13700.727000 Step reduced to 0.0025 New scale = 1.0225000000000006 ============================== Iteration 3 Current scale = 1.0225000000000006 Pressure = 3422.314950 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 Wrote /projects/bhin/hqj/sluschi_auto/1e813f0c-856f-4ca9-85d4-d40ca226d182/Rh/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1e813f0c-856f-4ca9-85d4-d40ca226d182/Rh/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1904.02 K Uncertainty = 45.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1903.7791221373420 45.464518012583532 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 3 1 4 2000 0 4 4 current fit 1 1903.7791221373420 45.464518012583532 possibilities: current fit 0 1903.7791221373420 45.464518012583532 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 -7.204207 0.129335 1005.511479 14.574006 -1734.153056 0.00000015 up 1.740e-08 1500/1 -7.123377 0.190402 1480.269650 14.799124 4075.273453 -0.00000568 down 5.270e-08 1750/1 -7.095238 0.223293 1735.980125 14.702827 36533.521900 -0.00001383 down 4.040e-08 1750/2 -7.095129 0.223285 1735.918010 14.734529 31289.704150 -0.00001296 down 7.310e-09 1750/3 -7.096550 0.225575 1753.721020 14.678655 40009.732950 -0.00002210 down 1.480e-08 1750/4 -7.094275 0.222720 1731.523675 14.731284 31819.396000 -0.00001186 down 3.930e-08 1875/1 -7.061530 0.244874 1903.759380 14.885108 24575.028070 -0.00003038 down 5.060e-08 1875/2 -6.850493 0.239249 1860.026505 15.918757 -6143.399595 0.00000126 up 2.100e-05 1875/3 -7.075923 0.244351 1899.693555 14.778536 34842.738100 -0.00002001 down 5.180e-08 1875/4 -7.052577 0.240114 1866.750955 14.955542 17551.928673 -0.00002784 down 1.170e-07 2000/1 -6.743294 0.256477 1993.965905 16.478044 -12936.603020 0.00001085 up 5.280e-05 2000/2 -6.768629 0.254814 1981.040225 16.202058 3827.614300 0.00001717 up 3.410e-05 2000/3 -6.745095 0.255455 1986.019760 16.495335 -15922.646835 0.00000747 up 4.660e-05 2000/4 -6.760798 0.253941 1974.250115 16.271886 -380.392794 0.00001859 up 4.520e-05 500/1 -7.274609 0.064455 501.101420 14.336743 2129.324995 -0.00000019 down 1.400e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/1e813f0c-856f-4ca9-85d4-d40ca226d182/Rh/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1e813f0c-856f-4ca9-85d4-d40ca226d182/Rh/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1904.07 K Uncertainty = 45.43 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/1e813f0c-856f-4ca9-85d4-d40ca226d182/Rh/Dir_lammps/cost_table.out Collected 70 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 70 Total wall time = 36:15:08 Total seconds = 130508 Total GPU hours = 36.25 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 1904.0713666479214 STD_LMP = 45.431163983437685 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.07292976 PBE_energy_eV_per_atom = -7.04240333 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.78004078 PBE_energy_eV_per_atom = -6.75298903 DH_LMP_raw_PBE = 0.29288898 eV/atom DH_LMP_PBE = 0.25275571 eV/atom DH_PBE = 0.24928103 eV/atom Cp_solid_PBE = 1.56073823e-04 eV/atom/K Cp_liquid_PBE = 7.93018627e-04 eV/atom/K Cp_avg_PBE = 2.34110735e-04 eV/atom/K DeltaT_PBE = 171.43 K DH_raw_PBE = 0.28941430 eV/atom MT_PBE = 1877.89573540 K