======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -10.797829260000000 -6.2341274700000007 8.8163902800000002 0.0000000000000000 8.3121739800000007 5.8775935200000005 -2.0400000000364571E-006 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.798 10.798 10.180 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -1.5152625779434516E-008 -5.3469106537282464E-002 8.0203659805923699E-002 -1.0714521205860556E-008 7.5616749368719052E-002 5.6712534598756872E-002 -9.2611206930678952E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 36 72 total: 108 POSCAR_STRCT atoms = 108 Accepted radius = 11 with 108 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/8f88e453-1792-4b6b-b1bd-fc8b83682af3/ZrO2/Dir_lammps ['Zr', 'O'] elements: ['Zr', 'O'] counts: [36, 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 500/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = 36318.5353 Pressure trial 2: scale=1.01 Pressure = -7716.49028 Pressure trial 3: scale=1.0050000000000001 Pressure = 13360.382009 Pressure trial 4: scale=1.0075 Pressure = 2637.503709 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/1, step_param=1000 Pressure trial 1: scale=1.0075 Pressure = 30568.8921 Pressure trial 2: scale=1.0175 Pressure = -10744.06275 Pressure trial 3: scale=1.0125000000000002 Pressure = 8824.2532 Pressure trial 4: scale=1.0150000000000001 Pressure = -2944.18635 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1500/1, step_param=1000 Pressure trial 1: scale=1.0150000000000001 Pressure = 29047.42628 Pressure trial 2: scale=1.0250000000000001 Pressure = -13822.79697 Pressure trial 3: scale=1.0200000000000002 Pressure = 8592.90322 Pressure trial 4: scale=1.0225000000000002 Pressure = 5308.111231 Pressure trial 5: scale=1.0250000000000001 Pressure = -4385.493052 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/1, step_param=1000 Pressure trial 1: scale=1.0250000000000001 Pressure = 32175.53378 Pressure trial 2: scale=1.0350000000000001 Pressure = -10832.59144 Pressure trial 3: scale=1.0300000000000002 Pressure = 28799.5929 Pressure trial 4: scale=1.0325000000000002 Pressure = 1366.019861 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000, 1000, 1 Adaptive temp step = 100 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500, 1500, 1 Adaptive temp step = 100 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000, 2000, 1 Adaptive temp step = 100 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2044.9288524999999 6627.9476785770576 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/1, step_param=1000 Pressure trial 1: scale=1.0325000000000002 Pressure = 84605.954 Pressure trial 2: scale=1.0425000000000002 Pressure = 56863.7748 Pressure trial 3: scale=1.0525000000000002 Pressure = 33210.9851 Pressure trial 4: scale=1.0625000000000002 Pressure = 5220.12508 Pressure trial 5: scale=1.0725000000000002 Pressure = -8407.837291 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 2800 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 4, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 2050.4090095999995 10815.810056364706 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/1, step_param=1000 Pressure trial 1: scale=1.0325000000000002 Pressure = 53181.7928 Pressure trial 2: scale=1.0425000000000002 Pressure = 40545.1704 Pressure trial 3: scale=1.0525000000000002 Pressure = 12479.52325 Pressure trial 4: scale=1.0625000000000002 Pressure = 6128.54577 Pressure trial 5: scale=1.0725000000000002 Pressure = -16372.72299 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 4, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2049.8939384000000 10877.772475900138 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 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/2, step_param=1100 Pressure trial 1: scale=1.0325000000000002 Pressure = 21687.7046 Pressure trial 2: scale=1.0425000000000002 Pressure = -1261.74114 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/3, step_param=1200 Pressure trial 1: scale=1.0425000000000002 Pressure = -22121.862184 Pressure trial 2: scale=1.0375000000000003 Pressure = -3560.329344 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/4, step_param=1300 Pressure trial 1: scale=1.0375000000000003 Pressure = 7382.48208 Pressure trial 2: scale=1.0475000000000003 Pressure = -9711.964531 Pressure trial 3: scale=1.0425000000000004 Pressure = -17834.05609 Pressure trial 4: scale=1.0375000000000005 Pressure = -7013.51035 Pressure trial 5: scale=1.0325000000000006 Pressure = 22471.96987 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2400, 2400, 4 Adaptive temp step = 100 2400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/2, step_param=1100 Pressure trial 1: scale=1.0725000000000002 Pressure = -15947.33495 Pressure trial 2: scale=1.0675000000000003 Pressure = -14715.31097 Pressure trial 3: scale=1.0625000000000004 Pressure = -5411.516988 Pressure trial 4: scale=1.0575000000000006 Pressure = -2829.82949 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/3, step_param=1200 Pressure trial 1: scale=1.0575000000000006 Pressure = 16423.32867 Pressure trial 2: scale=1.0675000000000006 Pressure = -11711.76937 Pressure trial 3: scale=1.0625000000000007 Pressure = 866.09211 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/4, step_param=1300 Pressure trial 1: scale=1.0625000000000007 Pressure = -5773.74632 Pressure trial 2: scale=1.0575000000000008 Pressure = 11218.59874 Pressure trial 3: scale=1.0600000000000007 Pressure = 5441.45972 Pressure trial 4: scale=1.0625000000000007 Pressure = 197.10399 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 7, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2196.2898259014059 107.83022501499291 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 2196.2898259014059 107.83022501499291 possibilities: current fit 0 2196.2898259014059 107.83022501499291 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 phase left_phase right_phase left_D [cm^2/s] right_D [cm^2/s] phase_reason last_md_step phase_check 1000/1 -9.324938 0.129028 1002.849692 12.172453 -261.067296 0.00000054 up 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -9.250185 0.193565 1504.446185 12.355275 3747.035952 0.00000032 up 1.49743039e-08 P1 (1) solid solid solid 0.00000000e+00 3.63036401e-08 Both original halves agree 11100 RESOLVED 2000/1 -9.163559 0.256359 1992.504065 12.606929 8595.319671 -0.00000416 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/2 -9.167076 0.256939 1997.014070 12.481386 18428.761810 -0.00000402 down 0.00000000e+00 P1 (1) solid solid solid 4.14698799e-08 0.00000000e+00 Both original halves agree 11200 RESOLVED 2000/3 -9.166100 0.258544 2009.485495 12.545799 15783.094840 -0.00000331 down 7.10805875e-08 P1 (1) solid solid solid 0.00000000e+00 1.93770056e-07 Both original halves agree 11300 RESOLVED 2000/4 -9.169787 0.258694 2010.650730 12.593625 8052.686563 -0.00000373 down 7.00963002e-09 P1 (1) solid solid solid 4.33128344e-08 0.00000000e+00 Both original halves agree 11400 RESOLVED 2400/1 -8.929288 0.310956 2416.852150 15.248572 9345.710133 0.00000175 up 3.19989224e-05 P1 (1) liquid liquid liquid 2.42849461e-05 3.97128987e-05 Both original halves agree 11100 RESOLVED 2400/2 -8.922523 0.308637 2398.826575 14.906372 13715.216820 0.00000355 up 1.91008349e-05 P1 (1) liquid liquid liquid 1.81474548e-05 2.00542150e-05 Both original halves agree 21200 RESOLVED 2400/3 -8.915695 0.308201 2395.434440 15.351354 9099.474891 0.00000419 up 2.22727842e-05 P1 (1) liquid liquid liquid 2.58553930e-05 1.86901754e-05 Both original halves agree 21300 RESOLVED 2400/4 -8.904957 0.309695 2407.047275 16.026826 -543.619378 0.00000498 up 2.37955043e-05 P1 (1) liquid liquid liquid 2.96758026e-05 1.79152061e-05 Both original halves agree 21400 RESOLVED 2800/1 -8.842196 0.360276 2800.183050 15.496689 10708.776087 0.00000413 up 4.77347348e-05 P1 (1) liquid liquid liquid 5.08164007e-05 4.46530689e-05 Both original halves agree 11100 RESOLVED 500/1 -9.393942 0.064438 500.833670 11.947849 -1588.517653 -0.00000001 down 3.05010264e-08 P1 (1) solid solid solid 5.69851295e-08 2.02312672e-09 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 7, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/8f88e453-1792-4b6b-b1bd-fc8b83682af3/ZrO2/Dir_lammps/cost_table.out Collected 59 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 59 Total wall time = 2:06:33 Total seconds = 7593 Total GPU hours = 2.11 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 2196.289825901406 STD_LMP = 107.8302250149929 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.16699618 PBE_energy_eV_per_atom = -9.26452749 N_solid_PBE = 4 SEM_lammps_solid_PBE = 2.77552106e-03 eV/atom SEM_PBE_solid = 2.84725010e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.91546088 PBE_energy_eV_per_atom = -9.00708758 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 5.71303981e-03 eV/atom SEM_PBE_liquid = 5.89656323e-03 eV/atom DH_LMP_raw_PBE = 0.25153530 eV/atom DH_LMP_PBE = 0.25153530 eV/atom DH_PBE = 0.25743990 eV/atom STD_DH_LMP_PBE = 6.35156210e-03 eV/atom STD_DH_PBE = 6.54799901e-03 eV/atom COV_DH_PBE_LMP = 3.93364259e-05 (eV/atom)^2 DH_raw_PBE = 0.25743990 eV/atom MT_PBE = 2247.84608333 K STD_PBE = 111.94425414 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2196.289825901406 STD_LMP = 107.8302250149929 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.16699618 R2SCAN_energy_eV_per_atom = -14.98538741 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 2.77552106e-03 eV/atom SEM_R2SCAN_solid = 3.28231428e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.91546088 R2SCAN_energy_eV_per_atom = -14.66810129 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 5.71303981e-03 eV/atom SEM_R2SCAN_liquid = 8.19578356e-03 eV/atom DH_LMP_raw_R2SCAN = 0.25153530 eV/atom DH_LMP_R2SCAN = 0.25153530 eV/atom DH_R2SCAN = 0.31728613 eV/atom STD_DH_LMP_R2SCAN = 6.35156210e-03 eV/atom STD_DH_R2SCAN = 8.82861570e-03 eV/atom COV_DH_R2SCAN_LMP = 5.12123751e-05 (eV/atom)^2 DH_raw_R2SCAN = 0.31728613 eV/atom MT_R2SCAN = 2770.39561385 K STD_R2SCAN = 139.59512596 K === DFT corrections end ===