======================================================================================================= 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/ab5dd025-d944-4f63-b1bf-fa177c4d1d96/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 = -20661.860700 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 8275.500600 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -6413.569260 Step reduced to 0.00125 New scale = 0.99625 ============================== Iteration 4 Current scale = 0.99625 Pressure = 864.291803 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.99625 ============================== Iteration 1 Current scale = 0.99625 Pressure = 31068.404700 New scale = 1.0062499999999999 ============================== Iteration 2 Current scale = 1.0062499999999999 Pressure = -29896.083400 Step reduced to 0.005 New scale = 1.00125 ============================== Iteration 3 Current scale = 1.00125 Pressure = -452.862683 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00125 ============================== Iteration 1 Current scale = 1.00125 Pressure = 78277.044400 New scale = 1.01125 ============================== Iteration 2 Current scale = 1.01125 Pressure = 20930.926640 New scale = 1.02125 ============================== Iteration 3 Current scale = 1.02125 Pressure = -21227.248668 Step reduced to 0.005 New scale = 1.01625 ============================== Iteration 4 Current scale = 1.01625 Pressure = 233.985790 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.01625 ============================== Iteration 1 Current scale = 1.01625 Pressure = 41448.239550 New scale = 1.02625 ============================== Iteration 2 Current scale = 1.02625 Pressure = -3695.497194 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/ab5dd025-d944-4f63-b1bf-fa177c4d1d96/Rh/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ab5dd025-d944-4f63-b1bf-fa177c4d1d96/Rh/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 = 6618.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6608.3121095292317 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: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = 57066.870880 New scale = 1.0362500000000001 ============================== Iteration 2 Current scale = 1.0362500000000001 Pressure = 16090.769400 New scale = 1.0462500000000001 ============================== Iteration 3 Current scale = 1.0462500000000001 Pressure = -18763.284240 Step reduced to 0.005 New scale = 1.0412500000000002 ============================== Iteration 4 Current scale = 1.0412500000000002 Pressure = -2766.655230 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ab5dd025-d944-4f63-b1bf-fa177c4d1d96/Rh/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ab5dd025-d944-4f63-b1bf-fa177c4d1d96/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 2000 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10809.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10790.615300303658 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: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = 27085.824300 New scale = 1.0362500000000001 ============================== Iteration 2 Current scale = 1.0362500000000001 Pressure = -12953.867270 Step reduced to 0.005 New scale = 1.0312500000000002 ============================== Iteration 3 Current scale = 1.0312500000000002 Pressure = 7959.207080 Step reduced to 0.0025 New scale = 1.0337500000000002 ============================== Iteration 4 Current scale = 1.0337500000000002 Pressure = -1619.833188 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ab5dd025-d944-4f63-b1bf-fa177c4d1d96/Rh/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ab5dd025-d944-4f63-b1bf-fa177c4d1d96/Rh/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 2000 | 1 | 0 | 1 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10868.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10856.973435049607 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = 1822.681440 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = 5933.072259 New scale = 1.0362500000000001 ============================== Iteration 2 Current scale = 1.0362500000000001 Pressure = -37036.923200 Step reduced to 0.005 New scale = 1.0312500000000002 ============================== Iteration 3 Current scale = 1.0312500000000002 Pressure = -15511.071970 New scale = 1.0262500000000003 ============================== Iteration 4 Current scale = 1.0262500000000003 Pressure = 5978.196750 Step reduced to 0.0025 New scale = 1.0287500000000003 ============================== Iteration 5 Current scale = 1.0287500000000003 Pressure = -6373.050264 Step reduced to 0.00125 New scale = 1.0275000000000003 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 = -3641.742190 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0337500000000002 ============================== Iteration 1 Current scale = 1.0337500000000002 Pressure = 8218.251590 New scale = 1.0437500000000002 ============================== Iteration 2 Current scale = 1.0437500000000002 Pressure = -18886.533940 Step reduced to 0.005 New scale = 1.0387500000000003 ============================== Iteration 3 Current scale = 1.0387500000000003 Pressure = -8332.893760 New scale = 1.0337500000000004 ============================== Iteration 4 Current scale = 1.0337500000000004 Pressure = 8907.873000 Step reduced to 0.0025 New scale = 1.0362500000000003 ============================== Iteration 5 Current scale = 1.0362500000000003 Pressure = 2538.530668 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0362500000000003 ============================== Iteration 1 Current scale = 1.0362500000000003 Pressure = -2219.960800 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0362500000000003 ============================== Iteration 1 Current scale = 1.0362500000000003 Pressure = -6744.147580 Step reduced to 0.005 New scale = 1.0312500000000004 ============================== Iteration 2 Current scale = 1.0312500000000004 Pressure = 16824.311400 Step reduced to 0.0025 New scale = 1.0337500000000004 ============================== Iteration 3 Current scale = 1.0337500000000004 Pressure = 5906.101680 New scale = 1.0362500000000003 ============================== Iteration 4 Current scale = 1.0362500000000003 Pressure = -7475.067500 Step reduced to 0.00125 New scale = 1.0350000000000004 ============================== Iteration 5 Current scale = 1.0350000000000004 Pressure = -2489.044420 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ab5dd025-d944-4f63-b1bf-fa177c4d1d96/Rh/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ab5dd025-d944-4f63-b1bf-fa177c4d1d96/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 2000 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2196.76 K Uncertainty = 107.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2196.7502731932709 107.69873165258562 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 0 4 4 2800 0 1 1 current fit 1 2196.7502731932709 107.69873165258562 possibilities: current fit 0 2196.7502731932709 107.69873165258562 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 -7.197489 0.128492 998.952571 14.602086 -1411.873570 0.00000012 up 1.880e-09 1500/1 -7.116888 0.190301 1479.486960 14.890933 -4393.090412 0.00000121 up 9.530e-08 2000/1 -7.039501 0.253708 1972.436340 14.966684 26553.105450 -0.00001558 down 5.040e-09 2000/2 -6.992154 0.257241 1999.907165 15.181824 19414.803045 -0.00001094 down 4.780e-07 2000/3 -7.040095 0.258807 2012.084765 14.962258 27012.527950 -0.00002146 down 5.910e-09 2000/4 -7.037935 0.256883 1997.126610 14.970270 27470.539940 -0.00002541 down 1.090e-07 2400/1 -6.642445 0.305917 2378.333195 16.987999 -18952.381295 0.00001206 up 9.450e-05 2400/2 -6.650199 0.310651 2415.138200 16.969958 -19152.393700 0.00000799 up 6.390e-05 2400/3 -6.650270 0.310520 2414.122020 16.883874 -8591.230890 0.00000824 up 5.940e-05 2400/4 -6.659326 0.309514 2406.300460 16.883183 -15439.071700 0.00000804 up 6.230e-05 2800/1 -6.565703 0.356239 2769.564630 17.382168 -13319.967275 0.00001096 up 1.180e-04 500/1 -7.271020 0.065230 507.128788 14.361548 596.135126 -0.00000032 down 3.910e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/ab5dd025-d944-4f63-b1bf-fa177c4d1d96/Rh/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ab5dd025-d944-4f63-b1bf-fa177c4d1d96/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 2000 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2197.59 K Uncertainty = 107.57 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/ab5dd025-d944-4f63-b1bf-fa177c4d1d96/Rh/Dir_lammps/cost_table.out Collected 51 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 51 Total wall time = 8:53:36 Total seconds = 32016 Total GPU hours = 8.89 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2197.5880519936745 STD_LMP = 107.57435641306267 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.03712218 PBE_energy_eV_per_atom = -7.02121106 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.65065135 PBE_energy_eV_per_atom = -6.67703059 DH_LMP_raw_PBE = 0.38647083 eV/atom DH_LMP_PBE = 0.30488803 eV/atom DH_PBE = 0.26259766 eV/atom Cp_solid_PBE = 1.58725613e-04 eV/atom/K Cp_liquid_PBE = 2.49188419e-04 eV/atom/K Cp_avg_PBE = 2.03957016e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.34418046 eV/atom MT_PBE = 1892.76528443 K