==================================================================================================== 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) ==================================================================================================== *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -13.937018130000002 -8.0465439600000011 11.379528449999999 0.0000000000000000 10.728723280000001 7.5863522999999997 1.9999999878450581E-008 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.937 13.937 13.140 90.000 90.000 90.000 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 8.9170417096516561E-011 -4.1425657576223684E-002 6.2138486364335520E-002 6.3053024055549190E-011 5.8584732062514348E-002 4.3938557237711062E-002 -7.1751359628890718E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 72 total: 72 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/226b94db-a4be-49be-b5b2-0d095e70dfc8/Sn2/Dir_lammps ['Sn'] elements: ['Sn'] counts: [72] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -12412.666240 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = -9568.538770 New scale = 0.99 ============================== Iteration 3 Current scale = 0.99 Pressure = -6277.620260 New scale = 0.985 ============================== Iteration 4 Current scale = 0.985 Pressure = -2458.467200 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = 4420.131736 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = 9453.582070 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 2096.329116 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = 5615.951300 New scale = 1.005 ============================== Iteration 2 Current scale = 1.005 Pressure = -411.482265 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /data/qhong7/qhong7/sluschi_auto/226b94db-a4be-49be-b5b2-0d095e70dfc8/Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/226b94db-a4be-49be-b5b2-0d095e70dfc8/Sn2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 0 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 0.00 K Uncertainty = 2290.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 0.0000000000000000 2291.1812845644408 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 250.0 K 250, 250, 1 Adaptive temp step = 100 Start running job (temp, id) 250 1000 ... Using closest available scale or default: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -1232.370418 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/226b94db-a4be-49be-b5b2-0d095e70dfc8/Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/226b94db-a4be-49be-b5b2-0d095e70dfc8/Sn2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 252.43 K Uncertainty = 2088.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 252.43026114099999 2089.1628216219506 250 1 0 1 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 375.00000000000000 K 375, 375, 1 Adaptive temp step = 100 Start running job (temp, id) 375 1000 ... Using closest available scale or default: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -1566.718090 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/226b94db-a4be-49be-b5b2-0d095e70dfc8/Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/226b94db-a4be-49be-b5b2-0d095e70dfc8/Sn2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 0 | 1 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 251.55 K Uncertainty = 1285.14 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 251.55363769000002 1286.7684379738344 250 1 0 1 375 0 1 1 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K 250, 250, 4 Adaptive temp step = 100 Start running job (temp, id) 250 1100 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -2453.903027 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1200 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -2552.082866 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1300 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -1983.993155 Converged! Now running full trajectory... Completed! ============================== 375, 375, 4 Adaptive temp step = 100 Start running job (temp, id) 375 1100 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -1826.293190 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1200 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -2157.737386 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1300 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -2482.817150 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/226b94db-a4be-49be-b5b2-0d095e70dfc8/Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/226b94db-a4be-49be-b5b2-0d095e70dfc8/Sn2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 3 | 1 | 4 375 | 0 | 4 | 4 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 260.08 K Uncertainty = 66.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 260.33987430001235 66.473941174611113 250 3 1 4 375 0 4 4 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 1 MD duplicate(s) at 50.000000000000000 K 250, 250, 4 Adaptive temp step = 100 375, 375, 4 Adaptive temp step = 100 50, 50, 1 Adaptive temp step = 100 Start running job (temp, id) 50 1000 ... Using closest available scale or default: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = 7521.466120 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 2509.786479 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/226b94db-a4be-49be-b5b2-0d095e70dfc8/Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/226b94db-a4be-49be-b5b2-0d095e70dfc8/Sn2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 50 | 1 | 0 | 1 250 | 3 | 1 | 4 375 | 0 | 4 | 4 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 266.07 K Uncertainty = 44.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 266.16117735751686 44.288760838999686 50 1 0 1 250 3 1 4 375 0 4 4 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 50.000000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 50.000000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K 50, 50, 4 Adaptive temp step = 100 Start running job (temp, id) 50 1100 ... Using scale from current temperature folder: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = 2501.451592 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 50 1200 ... Using scale from current temperature folder: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = 2514.741239 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 50 1300 ... Using scale from current temperature folder: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = 2509.917128 Converged! Now running full trajectory... Completed! ============================== 250, 250, 4 Adaptive temp step = 100 250, 250, 4 Adaptive temp step = 100 375, 375, 4 Adaptive temp step = 100 50, 50, 4 Adaptive temp step = 100 250, 250, 4 Adaptive temp step = 100 Wrote /data/qhong7/qhong7/sluschi_auto/226b94db-a4be-49be-b5b2-0d095e70dfc8/Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/226b94db-a4be-49be-b5b2-0d095e70dfc8/Sn2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 50 | 4 | 0 | 4 250 | 3 | 1 | 4 375 | 0 | 4 | 4 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 267.79 K Uncertainty = 40.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 267.91778328138918 40.152558407693533 50 4 0 4 250 3 1 4 375 0 4 4 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 267.91778328138918 40.152558407693533 possibilities: current fit 0 267.91778328138918 40.152558407693533 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 50.000000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 312.50000000000000 K next job: 8 MD duplicate(s) at 250.00000000000000 K 50, 50, 4 Adaptive temp step = 100 250, 250, 4 Adaptive temp step = 100 250, 250, 4 Adaptive temp step = 100 375, 375, 4 Adaptive temp step = 100 312, 312, 4 Adaptive temp step = 100 Start running job (temp, id) 312 1000 ... Using closest available scale or default: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -64.763020 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 312 1100 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -1842.500692 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 312 1200 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -1789.336940 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 312 1300 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -1804.913930 Converged! Now running full trajectory... Completed! ============================== 250, 250, 8 Adaptive temp step = 100 Start running job (temp, id) 250 1400 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -3042.107527 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1500 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -3962.768600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1600 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -4310.588936 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1700 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -4387.493130 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/226b94db-a4be-49be-b5b2-0d095e70dfc8/Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/226b94db-a4be-49be-b5b2-0d095e70dfc8/Sn2/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 50 | 4 | 0 | 4 250 | 6 | 2 | 8 312 | 1 | 3 | 4 375 | 0 | 4 | 4 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 275.19 K Uncertainty = 28.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 275.13405716218364 28.154053263150619 50 4 0 4 250 6 2 8 312 1 3 4 375 0 4 4 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 275.13405716218364 28.154053263150619 possibilities: current fit 1 275.27588376330829 28.268257483721850 possibilities: 50.000000000000000 8 0 8 1 275.23420278334021 27.835839211894797 250.00000000000000 12 4 16 1 280.55314987629896 21.778114791445979 250.00000000000000 10 6 16 1 264.22519208986199 27.600331164345125 312.00000000000000 2 6 8 1 272.64470762286044 25.376813492498709 312.00000000000000 3 5 8 1 283.07881260623253 32.136821763259825 375.00000000000000 0 8 8 1 271.62213784235524 19.513817206456736 375.00000000000000 1 7 8 1 276.86312942512347 33.373061418885960 500.00000000000000 0 2 2 1 274.66145961125721 25.515059725655959 500.00000000000000 0 2 2 1 274.66774226622169 25.515608949351009 1000.0000000000000 0 2 2 1 274.96491490332414 26.512991197692038 1000.0000000000000 0 2 2 1 274.98238955534089 26.444312259600668 1500.0000000000000 0 2 2 1 275.10032036546733 26.427390220822122 1500.0000000000000 0 2 2 1 274.99194568082726 26.567462829220958 2000.0000000000000 0 2 2 1 275.15184314136764 26.835728345308105 150.00000000000000 3 1 4 1 314.91033891526871 181.27573775072668 281.00000000000000 2 2 4 1 276.75909823131366 25.457941426005505 343.50000000000000 0 4 4 1 269.75887214602585 18.876909453176282 437.50000000000000 0 4 4 1 273.26463832822355 20.739690420693201 750.00000000000000 0 4 4 1 274.83677321798893 22.962505088080775 1250.0000000000000 0 4 4 1 275.03372527715874 23.864427660671303 1750.0000000000000 0 4 4 1 275.25508744110579 24.205222809936135