======================================================================================================= 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: -4.6334992999999995 6.5527562000000001 -8.0254566199999999 -9.2669986199999990 -6.5527562000000001 -2.0200000001580065E-006 -4.6334992999999995 6.5527562000000001 8.0254566199999999 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.350 11.350 11.350 90.000 90.000 90.000 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: -3.5969925467998126E-002 -7.1939869043194674E-002 -3.5969943575196547E-002 5.0869186239979200E-002 -5.0869179728330820E-002 5.0869173436253773E-002 -6.2301750999932508E-002 0.0000000000000000 6.2301750999932508E-002 In SUPER-cell, number of atoms: 64 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/9e15f976-bad5-4dfc-a081-a0fd4a165d01/Ge2/Dir_lammps ['Ge'] elements: ['Ge'] counts: [64] 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 = -5567.953570 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 832.171226 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 = 12442.754190 New scale = 1.005 ============================== Iteration 2 Current scale = 1.005 Pressure = 1849.331843 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.005 ============================== Iteration 1 Current scale = 1.005 Pressure = 6090.334930 New scale = 1.015 ============================== Iteration 2 Current scale = 1.015 Pressure = -4823.807646 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 = 1300.726156 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/9e15f976-bad5-4dfc-a081-a0fd4a165d01/Ge2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9e15f976-bad5-4dfc-a081-a0fd4a165d01/Ge2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 507.78 K Uncertainty = 8274.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8284.1698417608513 500 1 0 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 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 750 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = 5641.297962 New scale = 1.005 ============================== Iteration 2 Current scale = 1.005 Pressure = -3970.978319 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9e15f976-bad5-4dfc-a081-a0fd4a165d01/Ge2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9e15f976-bad5-4dfc-a081-a0fd4a165d01/Ge2/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 --------------------------------------------- 500 | 1 | 0 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 506.77 K Uncertainty = 3017.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 506.76979158600000 3020.6620953850079 500 1 0 1 750 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 625.00000000000000 K 625, 625, 1 Adaptive temp step = 100 625 Start running job (temp, id) 625 1000 ... Using closest available scale or default: 1.005 ============================== Iteration 1 Current scale = 1.005 Pressure = -9651.125270 Step reduced to 0.005 New scale = 0.9999999999999999 ============================== Iteration 2 Current scale = 0.9999999999999999 Pressure = -1958.177046 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9e15f976-bad5-4dfc-a081-a0fd4a165d01/Ge2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9e15f976-bad5-4dfc-a081-a0fd4a165d01/Ge2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 1 | 0 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 635.44 K Uncertainty = 3005.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 635.43862111999988 3001.9821485118377 500 1 0 1 625 1 0 1 750 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 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 Start running job (temp, id) 625 1100 ... Using scale from current temperature folder: 0.9999999999999999 ============================== Iteration 1 Current scale = 0.9999999999999999 Pressure = -4507.863820 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... Using scale from current temperature folder: 0.9999999999999999 ============================== Iteration 1 Current scale = 0.9999999999999999 Pressure = -3691.850836 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... Using scale from current temperature folder: 0.9999999999999999 ============================== Iteration 1 Current scale = 0.9999999999999999 Pressure = -3798.044684 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 Start running job (temp, id) 750 1100 ... Using scale from current temperature folder: 1.005 ============================== Iteration 1 Current scale = 1.005 Pressure = -3920.567090 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... Using scale from current temperature folder: 1.005 ============================== Iteration 1 Current scale = 1.005 Pressure = -4622.391648 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.005 ============================== Iteration 1 Current scale = 1.005 Pressure = -3720.461648 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9e15f976-bad5-4dfc-a081-a0fd4a165d01/Ge2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9e15f976-bad5-4dfc-a081-a0fd4a165d01/Ge2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 3 | 1 | 4 750 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 638.71 K Uncertainty = 68.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 638.35793394636244 69.246763048301759 500 1 0 1 625 3 1 4 750 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 500, 500, 4 Adaptive temp step = 100 500 Start running job (temp, id) 500 1100 ... Using scale from current temperature folder: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = 2136.029715 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1200 ... Using scale from current temperature folder: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = 2811.803147 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1300 ... Using scale from current temperature folder: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = 1919.771201 Converged! Now running full trajectory... Completed! ============================== 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 Wrote /projects/bhin/hqj/sluschi_auto/9e15f976-bad5-4dfc-a081-a0fd4a165d01/Ge2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9e15f976-bad5-4dfc-a081-a0fd4a165d01/Ge2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 3 | 1 | 4 750 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 649.38 K Uncertainty = 36.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 649.32230725791680 36.284320516925654 500 4 0 4 625 3 1 4 750 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 649.32230725791680 36.284320516925654 possibilities: current fit 0 649.32230725791680 36.284320516925654 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 -4.176562 0.128976 1005.660866 22.340733 924.290270 0.00000501 up 9.690e-05 1500/1 -4.122254 0.191979 1496.907395 23.515045 1084.565604 -0.00000378 down 2.350e-04 2000/1 -4.061169 0.257478 2007.623585 24.982973 798.117314 0.00000222 up 2.730e-04 500/1 -4.435234 0.065945 514.186808 23.932611 690.934168 -0.00000364 down 1.420e-06 500/2 -4.452108 0.064970 506.590366 24.135379 -3058.900631 -0.00000645 down 3.570e-07 500/3 -4.444334 0.065002 506.840863 24.107921 1649.730038 -0.00000489 down 7.070e-07 500/4 -4.453328 0.062995 491.185868 24.000523 102.875630 -0.00000535 down 6.830e-07 625/1 -4.413717 0.081314 634.022707 23.936571 -2336.719459 -0.00000340 down 1.640e-06 625/2 -4.476958 0.086163 671.837131 24.003200 -5401.323873 -0.00002041 down 3.210e-06 625/3 -4.409684 0.080672 629.018411 24.113148 -3573.382177 -0.00000808 down 5.640e-07 625/4 -4.499253 0.087035 678.629998 24.180639 -10231.185110 -0.00002366 down 1.510e-06 750/1 -4.444330 0.101384 790.517630 23.895298 -87.028116 -0.00001921 down 5.840e-06 750/2 -4.398384 0.097844 762.912142 23.898616 -120.152813 -0.00000711 down 3.740e-06 750/3 -4.382011 0.096798 754.760796 23.604996 2801.042191 -0.00000647 down 1.290e-05 750/4 -4.377188 0.097550 760.622288 23.543994 2679.139289 -0.00000909 down 1.300e-05 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/9e15f976-bad5-4dfc-a081-a0fd4a165d01/Ge2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9e15f976-bad5-4dfc-a081-a0fd4a165d01/Ge2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 3 | 1 | 4 750 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 649.37 K Uncertainty = 36.38 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/9e15f976-bad5-4dfc-a081-a0fd4a165d01/Ge2/Dir_lammps/cost_table.out Collected 35 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 35 Total wall time = 13:24:52 Total seconds = 48292 Total GPU hours = 13.41 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 649.3665886669005 STD_LMP = 36.37554370135958 SOLID (PBE present only): lammps_poteng_eV_per_atom = -4.44802335 PBE_energy_eV_per_atom = -4.32622018 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -4.43578734 PBE_energy_eV_per_atom = -4.31210129 DH_LMP_raw_PBE = 0.01223600 eV/atom DH_LMP_PBE = 0.01606039 eV/atom DH_PBE = 0.01794327 eV/atom Cp_solid_PBE = -1.48726042e-05 eV/atom/K Cp_liquid_PBE = 3.04391125e-04 eV/atom/K Cp_avg_PBE = -2.23089063e-05 eV/atom/K DeltaT_PBE = 171.43 K DH_raw_PBE = 0.01411888 eV/atom MT_PBE = 725.49664677 K