======================================================================================================= 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: -2.3852099600000001 -4.5395668100000002 8.8927203199999987 6.2429502499999998 -9.0666770999999997 -2.5626442499999995 7.8860101699999996 4.5345842200000002 6.7078075399999992 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.265 11.302 11.302 94.072 79.946 88.282 In UNIT-cell, number of atoms: 2 2 8 total: 12 Inverse Matrix is: -3.8233206408097263E-002 5.5002700438751780E-002 7.1699964954253959E-002 -4.8249478706719279E-002 -6.6933651522474227E-002 3.8394360748024318E-002 7.7566146051453275E-002 -1.9415520537828277E-002 3.8831001522314321E-002 In SUPER-cell, number of atoms: 18 18 72 total: 108 POSCAR_STRCT atoms = 108 Accepted radius = 11 with 108 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/d8026430-6a99-4cf2-8051-87db3ce6fc28/Y2P2O8/Dir_lammps ['Y', 'P', 'O'] elements: ['Y', 'P', 'O'] counts: [18, 18, 72] solid atom IDs: 1:108 liquid atom IDs: 109:216 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 = 16620.839920 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -17798.094690 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -1571.168399 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 14783.994870 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -19494.260810 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -2917.518890 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 25263.013100 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -6485.422570 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = 7477.692130 Step reduced to 0.0025 New scale = 1.0175000000000003 ============================== Iteration 4 Current scale = 1.0175000000000003 Pressure = -539.406830 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 67954.847200 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 47301.613800 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 Pressure = 33113.410500 New scale = 1.0475000000000003 ============================== Iteration 4 Current scale = 1.0475000000000003 Pressure = 16852.382470 New scale = 1.0575000000000003 ============================== Iteration 5 Current scale = 1.0575000000000003 Pressure = 7943.835870 New scale = 1.0675000000000003 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/d8026430-6a99-4cf2-8051-87db3ce6fc28/Y2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d8026430-6a99-4cf2-8051-87db3ce6fc28/Y2P2O8/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 = 7255.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7263.8185341240087 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: 1.0675000000000003 ============================== Iteration 1 Current scale = 1.0675000000000003 Pressure = -17278.939200 Step reduced to 0.005 New scale = 1.0625000000000004 ============================== Iteration 2 Current scale = 1.0625000000000004 Pressure = -15315.180830 New scale = 1.0575000000000006 ============================== Iteration 3 Current scale = 1.0575000000000006 Pressure = -8603.380530 New scale = 1.0525000000000007 ============================== Iteration 4 Current scale = 1.0525000000000007 Pressure = -523.591540 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d8026430-6a99-4cf2-8051-87db3ce6fc28/Y2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d8026430-6a99-4cf2-8051-87db3ce6fc28/Y2P2O8/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 = 6964.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6973.1200696633914 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: 1.0675000000000003 ============================== Iteration 1 Current scale = 1.0675000000000003 Pressure = -7508.766670 Step reduced to 0.005 New scale = 1.0625000000000004 ============================== Iteration 2 Current scale = 1.0625000000000004 Pressure = -3415.536182 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d8026430-6a99-4cf2-8051-87db3ce6fc28/Y2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d8026430-6a99-4cf2-8051-87db3ce6fc28/Y2P2O8/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 2 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 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1793.55 K Uncertainty = 6981.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1793.5516874999998 6986.0744164691096 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 0 1 1 2000 0 1 1 === 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 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = -3985.713820 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = -2876.769040 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = -11720.932409 Step reduced to 0.005 New scale = 1.0475000000000008 ============================== Iteration 2 Current scale = 1.0475000000000008 Pressure = 1609.057968 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0625000000000004 ============================== Iteration 1 Current scale = 1.0625000000000004 Pressure = 4856.342910 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0625000000000004 ============================== Iteration 1 Current scale = 1.0625000000000004 Pressure = 4140.168787 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0625000000000004 ============================== Iteration 1 Current scale = 1.0625000000000004 Pressure = -1592.926210 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d8026430-6a99-4cf2-8051-87db3ce6fc28/Y2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d8026430-6a99-4cf2-8051-87db3ce6fc28/Y2P2O8/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 | 4 | 0 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1812.13 K Uncertainty = 33.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1812.0749292422618 33.287865189910853 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 0 4 4 2000 0 1 1 current fit 1 1812.0749292422618 33.287865189910853 possibilities: current fit 0 1812.0749292422618 33.287865189910853 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 -8.170053 0.127702 992.542440 12.625781 2639.228836 -0.00000008 down 5.920e-07 1500/1 -8.068290 0.193574 1504.518475 12.791630 5910.659821 -0.00000064 down 2.350e-07 1750/1 -7.915322 0.227832 1770.784060 14.564385 4228.421898 -0.00000343 down 2.110e-06 1750/2 -7.934783 0.223824 1739.629380 14.364986 -3651.025730 -0.00000074 down 3.000e-06 1750/3 -7.901052 0.226604 1761.236860 14.175923 1873.690050 -0.00000287 down 6.210e-07 1750/4 -7.903536 0.226566 1760.942300 14.403044 -5611.846718 0.00000044 up 8.860e-07 1875/1 -7.856432 0.241798 1879.330125 15.341888 4168.153565 -0.00000631 down 4.320e-06 1875/2 -7.838597 0.242701 1886.350970 15.346893 2597.703915 0.00000362 up 4.770e-06 1875/3 -7.842719 0.239327 1860.123265 15.765404 1851.457853 0.00000089 up 3.510e-06 1875/4 -7.867866 0.236884 1841.139755 14.822789 -6068.637671 -0.00000058 down 5.720e-06 2000/1 -7.826257 0.256002 1989.729490 15.394441 4954.604320 0.00000117 up 1.010e-05 500/1 -8.238673 0.065142 506.304408 12.483041 -345.123114 0.00000000 up 3.320e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/d8026430-6a99-4cf2-8051-87db3ce6fc28/Y2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d8026430-6a99-4cf2-8051-87db3ce6fc28/Y2P2O8/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 | 4 | 0 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1812.03 K Uncertainty = 33.28 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/d8026430-6a99-4cf2-8051-87db3ce6fc28/Y2P2O8/Dir_lammps/cost_table.out Collected 40 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 40 Total wall time = 27:44:36 Total seconds = 99876 Total GPU hours = 27.74 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1812.02959772192 STD_LMP = 33.28286970232025 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.91878229 PBE_energy_eV_per_atom = -7.94222828 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.85424063 PBE_energy_eV_per_atom = -7.87899824 DH_LMP_raw_PBE = 0.06454167 eV/atom DH_LMP_PBE = 0.04168308 eV/atom DH_PBE = 0.04037146 eV/atom Cp_solid_PBE = 2.35208608e-04 eV/atom/K Cp_liquid_PBE = 1.30528704e-04 eV/atom/K Cp_avg_PBE = 1.82868656e-04 eV/atom/K DeltaT_PBE = 125.00 K DH_raw_PBE = 0.06323004 eV/atom MT_PBE = 1755.01108399 K