======================================================================================================= 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: 10.663720000000000 0.53574800000000000 5.0035259999999999 -2.6659299999999999 20.477386999999997 -5.0035259999999999 -5.3318599999999998 1.0714960000000000 10.007052000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.791 21.248 11.389 93.296 92.652 99.765 In UNIT-cell, number of atoms: 12 4 34 total: 50 Inverse Matrix is: 7.5020724475136261E-002 0.0000000000000000 -3.7510362237568130E-002 1.9035712662579862E-002 4.7589281656449649E-002 1.4276784496934897E-002 3.7933580241703180E-002 -5.0955790914006625E-003 7.8414950029106700E-002 In SUPER-cell, number of atoms: 60 20 170 total: 250 POSCAR_STRCT atoms = 250 Accepted radius = 11 with 250 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/42746487-9434-4d4d-9b2b-d75f576865a5/Zr12Nb4O34/Dir_lammps ['Zr', 'Nb', 'O'] elements: ['Zr', 'Nb', 'O'] counts: [60, 20, 170] solid atom IDs: 1:250 liquid atom IDs: 251:500 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 = 4903.492622 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=1.0 Pressure = 36195.96 Pressure trial 2: scale=1.01 Pressure = -5494.000311 Pressure trial 3: scale=1.0050000000000001 Pressure = 12006.65685 Pressure trial 4: scale=1.0075 Pressure = -55.895866 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=1.0075 Pressure = 41843.2856 Pressure trial 2: scale=1.0175 Pressure = 20799.47186 Pressure trial 3: scale=1.0275 Pressure = -11630.945179 Pressure trial 4: scale=1.0225000000000002 Pressure = 3440.36545 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=1.0225000000000002 Pressure = 47754.7367 Pressure trial 2: scale=1.0325000000000002 Pressure = 36268.7893 Pressure trial 3: scale=1.0425000000000002 Pressure = 14349.96831 Pressure trial 4: scale=1.0525000000000002 Pressure = 11707.5717 Pressure trial 5: scale=1.0625000000000002 Pressure = -4328.247 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 2000 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 3, '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: 1514.7393730000001 7258.2911724982359 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1750/1, step_param=1000 Pressure trial 1: scale=1.0625000000000002 Pressure = -23048.367956 Pressure trial 2: scale=1.0575000000000003 Pressure = -11584.98153 Pressure trial 3: scale=1.0525000000000004 Pressure = -9201.8998 Pressure trial 4: scale=1.0475000000000005 Pressure = 4802.4498 Production: at most 8 blocks of 10000 steps, including the first Unresolved at the 8-block limit; excluded from solid/liquid counts Completed! Phase: unresolved FIT NOW: 1750/1 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 3, 'unresolved': 1, 'liquid': 1} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 1743.0403085000000 7111.8599632671576 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 0.5 0.5 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K next job: 1 MD duplicate(s) at 1875.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1625/1, step_param=1000 Pressure trial 1: scale=1.0225000000000002 Pressure = 6570.20942 Pressure trial 2: scale=1.0325000000000002 Pressure = -18312.411821 Pressure trial 2: scale=1.0575000000000003 Pressure = -12810.64036 Pressure trial 3: scale=1.0525000000000004 Pressure = 1668.50734 Production: at most 8 blocks of 10000 steps, including the first Unresolved at the 8-block limit; excluded from solid/liquid counts Completed! Phase: unresolved FIT NOW: 1875/1 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 4, 'unresolved': 2, 'liquid': 1} Wrote jobs_results.out (weighted counts); 2 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 1806.5244459999999 6852.4164015995339 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 0.5 0.5 1 1875 0.5 0.5 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1625/2, step_param=1100 Pressure trial 1: scale=1.0275000000000003 Pressure = -5198.712664 Pressure trial 2: scale=1.0225000000000004 Pressure = 4842.812386 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1625 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1625/3, step_param=1200 Pressure trial 1: scale=1.0225000000000004 Pressure = 12594.7482 Pressure trial 2: scale=1.0325000000000004 Pressure = -4075.11285 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1625 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1625/4, step_param=1300 Pressure trial 1: scale=1.0325000000000004 Pressure = -14580.33839 Pressure trial 2: scale=1.0275000000000005 Pressure = 9746.49854 Pressure trial 3: scale=1.0300000000000005 Pressure = 2845.69342 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1625 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 1750, 1750, 4 Adaptive temp step = 100 1750 K: 1/4 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1750/2, step_param=1100 Pressure trial 1: scale=1.0475000000000005 Pressure = -5892.5623 Pressure trial 2: scale=1.0425000000000006 Pressure = -15620.79641 Pressure trial 3: scale=1.0375000000000008 Pressure = 16220.47532 Pressure trial 4: scale=1.0400000000000007 Pressure = 957.76225 Production: at most 8 blocks of 10000 steps, including the first Unresolved at the 8-block limit; excluded from solid/liquid counts Completed! Phase: unresolved FIT NOW: 1750/2 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 11 trajectories Wrote phase_pred.csv: {'solid': 7, 'unresolved': 3, 'liquid': 1} Wrote jobs_results.out (weighted counts); 3 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 1794.5914400000001 6495.1099196838741 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 1 1 2 1875 0.5 0.5 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 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 K: 2/4 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1750/3, step_param=1200 Pressure trial 1: scale=1.0400000000000007 Pressure = 7276.290532 Pressure trial 2: scale=1.0500000000000007 Pressure = -3574.90586 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1750 K: 4/4 usable completed; 1 genuinely resolved; no replacement attempts 1750, 1750, 4 Adaptive temp step = 100 1750 K: 4/4 usable completed; 1 genuinely resolved; no replacement attempts 1875, 1875, 4 Adaptive temp step = 100 1875 K: 1/4 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1875/2, step_param=1100 Pressure trial 1: scale=1.0525000000000004 Pressure = 1431.55642 Production: at most 8 blocks of 10000 steps, including the first Unresolved at the 8-block limit; excluded from solid/liquid counts Completed! Phase: unresolved FIT NOW: 1875/2 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 8, 'unresolved': 5, 'liquid': 1} Wrote jobs_results.out (weighted counts); 5 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 1811.6819210600001 5999.5351270591191 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 2.5 1.5 4 1875 1 1 2 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 K: 2/4 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1875/3, step_param=1200 Pressure trial 1: scale=1.0525000000000004 Pressure = 4755.2396 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1875 K: 3/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1875/4, step_param=1300 Pressure trial 1: scale=1.0525000000000004 Pressure = 1314.45655 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1875 K: 4/4 usable completed; 2 genuinely resolved; no replacement attempts 1875, 1875, 4 Adaptive temp step = 100 1875 K: 4/4 usable completed; 2 genuinely resolved; no replacement attempts 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=1.0625000000000002 Pressure = -1111.4281 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/3, step_param=1200 Pressure trial 1: scale=1.0625000000000002 Pressure = -3150.8025 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/4, step_param=1300 Pressure trial 1: scale=1.0625000000000002 Pressure = -5888.17194 Pressure trial 2: scale=1.0575000000000003 Pressure = 1326.28496 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 1875, 1875, 4 Adaptive temp step = 100 1875 K: 4/4 usable completed; 2 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 19 trajectories Wrote phase_pred.csv: {'solid': 8, 'unresolved': 5, 'liquid': 6} Wrote jobs_results.out (weighted counts); 5 unresolved trajectories === running MPFit === Melting temperature and std error: 1794.8774238224873 57.775747139738357 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 2.5 1.5 4 1875 1 3 4 2000 0 4 4 current fit 1 1794.8774238224873 57.775747139738357 possibilities: current fit 1 1794.8841194318270 57.844991814449209 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 -9.176035 0.129612 1004.734057 11.561025 8251.865652 -0.00000132 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -9.099369 0.195096 1512.349315 11.880297 7387.121609 -0.00000293 down 1.16335496e-07 P1 (1) solid solid solid 5.11803682e-08 1.62586667e-07 Both original halves agree 11100 RESOLVED 1625/1 -9.066090 0.211901 1642.622130 12.186968 -968.956889 -0.00000588 down 3.86889721e-07 P1 (1) solid solid solid 6.09925575e-07 1.63853867e-07 Both original halves agree 11100 RESOLVED 1625/2 -9.056839 0.209781 1626.190225 12.127357 -877.844427 -0.00000303 down 1.28670189e-07 P1 (1) solid solid solid 0.00000000e+00 9.99221717e-09 Both original halves agree 11200 RESOLVED 1625/3 -9.059011 0.208340 1615.016145 12.104749 4803.714367 -0.00000379 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 1625/4 -9.061088 0.211918 1642.751145 12.229856 -1520.227723 -0.00000757 down 5.23830614e-07 P1 (1) solid solid solid 3.89579581e-07 6.58081647e-07 Both original halves agree 11400 RESOLVED 1750/1 -8.924374 0.226574 1756.366535 16.442804 -2490.105613 0.00000049 up 1.02140496e-05 P1 (1) unresolved liquid unresolved 1.23790937e-05 8.04900554e-06 Motion lies between the solid and liquid cutoffs 81100 CONTINUE +10000 1750/2 -8.919315 0.222214 1722.569710 16.347528 -2345.469778 0.00000040 up 6.08234765e-06 P1 (1) unresolved unresolved unresolved 4.92224368e-06 5.94301357e-06 Motion lies between the solid and liquid cutoffs 81200 CONTINUE +10000 1750/3 -8.926811 0.225975 1751.724565 16.591449 -1646.169567 0.00000026 up 8.27160271e-06 P1 (1) unresolved unresolved unresolved 9.01873261e-06 6.33116963e-06 Motion lies between the solid and liquid cutoffs 81300 CONTINUE +10000 1750/4 -8.974523 0.226186 1753.357475 14.100743 -5662.234255 -0.00000037 down 1.27974565e-06 P1 (1) solid solid solid 0.00000000e+00 2.26607284e-06 Both original halves agree 21400 RESOLVED 1875/1 -8.892775 0.239474 1856.366180 17.274651 -490.946875 0.00000039 up 1.03550922e-05 P1 (1) unresolved liquid unresolved 1.07159919e-05 7.36479266e-06 Motion lies between the solid and liquid cutoffs 81100 CONTINUE +10000 1875/2 -8.890694 0.240395 1863.507210 16.955152 -448.391921 0.00000041 up 8.20033990e-06 P1 (1) unresolved unresolved unresolved 9.05766642e-06 7.34301338e-06 Motion lies between the solid and liquid cutoffs 81200 CONTINUE +10000 1875/3 -8.907749 0.243351 1886.420980 15.700727 8497.267940 0.00000151 up 1.24446588e-05 P1 (1) liquid liquid liquid 1.07876874e-05 1.16148279e-05 Both original halves agree 21300 RESOLVED 1875/4 -8.896160 0.242576 1880.409985 16.610361 2170.144713 0.00000093 up 1.45377201e-05 P1 (1) liquid liquid liquid 1.60430893e-05 1.14586249e-05 Both original halves agree 41400 RESOLVED 2000/1 -8.886613 0.257774 1998.226705 14.794912 10835.646355 0.00000216 up 1.98771683e-05 P1 (1) liquid liquid liquid 1.85472815e-05 2.12070552e-05 Both original halves agree 11100 RESOLVED 2000/2 -8.888415 0.258588 2004.529530 14.742748 12651.204025 0.00000235 up 1.49833155e-05 P1 (1) liquid liquid liquid 1.59958677e-05 1.04599450e-05 Both original halves agree 11200 RESOLVED 2000/3 -8.882009 0.256578 1988.949085 14.854633 14956.874224 0.00000315 up 1.16138773e-05 P1 (1) liquid liquid liquid 1.26881174e-05 1.05396372e-05 Both original halves agree 11300 RESOLVED 2000/4 -8.884473 0.257066 1992.734175 14.683353 7002.976535 0.00000256 up 1.55855376e-05 P1 (1) liquid liquid liquid 9.80284724e-06 1.27709690e-05 Both original halves agree 11400 RESOLVED 500/1 -9.245989 0.064397 499.197867 11.425955 -2378.827102 -0.00000002 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 19 trajectories Wrote phase_pred.csv: {'solid': 8, 'unresolved': 5, 'liquid': 6} Wrote jobs_results.out (weighted counts); 5 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/42746487-9434-4d4d-9b2b-d75f576865a5/Zr12Nb4O34/Dir_lammps/cost_table.out Collected 64 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 19 Total log files (incl. subruns) = 64 Total wall time = 13:33:18 Total seconds = 48798 Total GPU hours = 13.55 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 1794.8774238224873 STD_LMP = 57.77574713973836 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.04538964 PBE_energy_eV_per_atom = -9.16731020 N_solid_PBE = 5 SEM_lammps_solid_PBE = 1.70779509e-02 eV/atom SEM_PBE_solid = 1.75285334e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.92475327 PBE_energy_eV_per_atom = -9.04592116 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 6.77545092e-03 eV/atom SEM_PBE_liquid = 6.54709110e-03 eV/atom DH_LMP_raw_PBE = 0.12063637 eV/atom DH_LMP_PBE = 0.12063637 eV/atom DH_PBE = 0.12138904 eV/atom STD_DH_LMP_PBE = 1.83728915e-02 eV/atom STD_DH_PBE = 1.87113304e-02 eV/atom COV_DH_PBE_LMP = 3.43246976e-04 (eV/atom)^2 Cp_solid_PBE = 6.78896400e-04 eV/atom/K Cp_liquid_PBE = 6.78896400e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.12138904 eV/atom MT_PBE = 1806.07585981 K STD_PBE = 60.24053422 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 1794.8774238224873 STD_LMP = 57.77574713973836 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.04538964 R2SCAN_energy_eV_per_atom = -14.72269210 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 1.70779509e-02 eV/atom SEM_R2SCAN_solid = 2.47323696e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.92475327 R2SCAN_energy_eV_per_atom = -14.54157518 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 6.77545092e-03 eV/atom SEM_R2SCAN_liquid = 6.52165629e-03 eV/atom DH_LMP_raw_R2SCAN = 0.12063637 eV/atom DH_LMP_R2SCAN = 0.12063637 eV/atom DH_R2SCAN = 0.18111692 eV/atom STD_DH_LMP_R2SCAN = 1.83728915e-02 eV/atom STD_DH_R2SCAN = 2.55777658e-02 eV/atom COV_DH_R2SCAN_LMP = 4.65806088e-04 (eV/atom)^2 Cp_solid_R2SCAN = 6.78896400e-04 eV/atom/K Cp_liquid_R2SCAN = 6.78896400e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 100.00 K DH_raw_R2SCAN = 0.18111692 eV/atom MT_R2SCAN = 2694.73178549 K STD_R2SCAN = 105.64691160 K === DFT corrections end ===