======================================================================================================= 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: -8.5259904600029994 -8.5259904600029994 0.0000000000000000 -2.8419968200010000 2.8419968200010000 11.367987280004000 -11.367987280004000 11.367987280004000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.058 12.058 16.077 70.529 90.000 90.000 In UNIT-cell, number of atoms: 8 8 16 total: 32 Inverse Matrix is: -5.8644212932865994E-002 0.0000000000000000 -4.3983159699649499E-002 -5.8644212932865994E-002 0.0000000000000000 4.3983159699649499E-002 0.0000000000000000 8.7966319399298998E-002 -2.1991579849824749E-002 In SUPER-cell, number of atoms: 24 24 48 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/ee0d1aaa-3892-4ee0-952d-1a340cd53443/K8Li8Cl16/Dir_lammps ['K', 'Li', 'Cl'] elements: ['K', 'Li', 'Cl'] counts: [24, 24, 48] solid atom IDs: 1:96 liquid atom IDs: 97:192 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 = 29784.5516 Pressure trial 2: scale=1.01 Pressure = 24546.3273 Pressure trial 3: scale=1.02 Pressure = 19017.7657 Pressure trial 4: scale=1.03 Pressure = 14154.89719 Pressure trial 5: scale=1.04 Pressure = 10035.23816 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=1.04 Pressure = 19749.404 Pressure trial 2: scale=1.05 Pressure = 17931.42942 Pressure trial 3: scale=1.06 Pressure = 12699.980126 Pressure trial 4: scale=1.07 Pressure = 10686.78707 Pressure trial 5: scale=1.08 Pressure = 6270.13079 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 1000 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 2 trajectories Wrote phase_pred.csv: {'liquid': 1, 'solid': 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: 511.99808600000000 3497.3161810891615 500 1 0 1 1000 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 750/1, step_param=1000 Pressure trial 1: scale=1.04 Pressure = 16500.80931 Pressure trial 2: scale=1.05 Pressure = 12266.05833 Pressure trial 3: scale=1.06 Pressure = 9759.01094 Pressure trial 4: scale=1.07 Pressure = 5860.72806 Pressure trial 5: scale=1.08 Pressure = 4631.3728 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 3 trajectories Wrote phase_pred.csv: {'liquid': 2, 'solid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 511.99808600000000 3510.7640418509918 500 1 0 1 750 0 1 1 1000 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 625/1, step_param=1000 Pressure trial 1: scale=1.08 Pressure = 2100.465972 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 625 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'liquid': 3, 'solid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 504.45336472499997 2172.4556122069389 500 1 0 1 625 0 1 1 750 0 1 1 1000 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 500, 500, 4 Adaptive temp step = 100 500 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 500/2, step_param=1100 Pressure trial 1: scale=1.04 Pressure = 10786.66005 Pressure trial 2: scale=1.05 Pressure = 7486.01859 Pressure trial 3: scale=1.06 Pressure = 5031.89171 Pressure trial 4: scale=1.07 Pressure = 2054.47058 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 500/3, step_param=1200 Pressure trial 1: scale=1.07 Pressure = 2222.15466 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 500/4, step_param=1300 Pressure trial 1: scale=1.07 Pressure = 2192.32338 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 625, 625, 4 Adaptive temp step = 100 625 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 625/2, step_param=1100 Pressure trial 1: scale=1.08 Pressure = 2219.468308 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: 625/2 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 8 trajectories Wrote phase_pred.csv: {'liquid': 3, 'solid': 4, 'unresolved': 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: 623.63880854800004 2072.4008709509244 500 4 0 4 625 0.5 1.5 2 750 0 1 1 1000 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 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 K: 2/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 625/3, step_param=1200 Pressure trial 1: scale=1.08 Pressure = 2249.11385 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: 625/3 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 9 trajectories Wrote phase_pred.csv: {'liquid': 3, 'solid': 4, 'unresolved': 2} 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: 622.45404356799997 1996.8213971250586 500 4 0 4 625 1 2 3 750 0 1 1 1000 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 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 K: 3/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 625/4, step_param=1300 Pressure trial 1: scale=1.08 Pressure = 1180.602955 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 625 K: 4/4 usable completed; 2 genuinely resolved; no replacement attempts 625, 625, 4 Adaptive temp step = 100 625 K: 4/4 usable completed; 2 genuinely resolved; no replacement attempts 750, 750, 4 Adaptive temp step = 100 750 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 750/2, step_param=1100 Pressure trial 1: scale=1.08 Pressure = 3953.80233 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 750 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 750/3, step_param=1200 Pressure trial 1: scale=1.08 Pressure = 4208.82291 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 750 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 750/4, step_param=1300 Pressure trial 1: scale=1.08 Pressure = 5210.33484 Pressure trial 2: scale=1.09 Pressure = 3130.92656 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 750 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 625, 625, 4 Adaptive temp step = 100 625 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 625/5, step_param=1400 Pressure trial 1: scale=1.08 Pressure = 3010.29718 Production: at most 8 blocks of 10000 steps, including the first === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/ee0d1aaa-3892-4ee0-952d-1a340cd53443/K8Li8Cl16/Dir_lammps ['K', 'Li', 'Cl'] elements: ['K', 'Li', 'Cl'] counts: [24, 24, 48] solid atom IDs: 1:96 liquid atom IDs: 97:192 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 4/1 usable completed; 4 genuinely resolved; no replacement attempts 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 1000 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'liquid': 9, 'solid': 4} 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: 561.64107201961156 34.110341545229709 500 4 0 4 625 0 4 4 750 0 4 4 1000 0 1 1 current fit 1 561.64107201961156 34.110341545229709 possibilities: current fit 0 561.64107201961156 34.110341545229709 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 -3.337757 0.128123 996.389465 34.890594 2600.067643 0.00000250 up 4.80115854e-05 P1 (1) liquid liquid liquid 4.63087244e-05 4.50469381e-05 Both original halves agree 11100 RESOLVED 500/1 -3.435780 0.064534 501.869243 31.997520 -261.520643 -0.00000003 down 7.33993760e-07 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21100 RESOLVED 500/2 -3.435141 0.064428 501.044623 31.819441 -450.321030 0.00000123 up 0.00000000e+00 P1 (1) solid solid solid 1.82461829e-06 0.00000000e+00 Both original halves agree 11200 RESOLVED 500/3 -3.440682 0.064020 497.873307 31.436426 396.773499 -0.00000010 down 1.52585119e-06 P1 (1) solid solid solid 1.04917454e-06 1.01446478e-06 Both original halves agree 21300 RESOLVED 500/4 -3.436660 0.064085 498.381495 32.135675 -392.603250 0.00000030 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 625/1 -3.398197 0.079669 619.574783 34.009586 77.565299 0.00000086 up 1.84194252e-05 P1 (1) liquid liquid liquid 1.26041784e-05 1.72036857e-05 Both original halves agree 21100 RESOLVED 625/4 -3.397467 0.080538 626.330771 34.518451 -471.044096 0.00000137 up 2.02061977e-05 P1 (1) liquid liquid liquid 1.74040409e-05 2.30083546e-05 Both original halves agree 21400 RESOLVED 625/5 -3.399811 0.079602 619.055302 34.054316 -878.325307 0.00000091 up 1.57924845e-05 P1 (1) liquid liquid liquid 1.52018732e-05 1.15672831e-05 Both original halves agree 21500 RESOLVED 625/6 -3.404424 0.079905 621.408093 33.418245 -58.149517 0.00000042 up 1.79586341e-05 P1 (1) liquid liquid liquid 1.57991816e-05 2.01180867e-05 Both original halves agree 31600 RESOLVED 750/1 -3.385586 0.095360 741.596880 33.716207 421.366751 0.00000156 up 3.00044706e-05 P1 (1) liquid liquid liquid 3.19329321e-05 2.76376623e-05 Both original halves agree 11100 RESOLVED 750/2 -3.383306 0.096619 751.388659 34.162093 541.140290 0.00000272 up 2.42607456e-05 P1 (1) liquid liquid liquid 2.12548543e-05 1.27863574e-05 Both original halves agree 11200 RESOLVED 750/3 -3.378849 0.095933 746.052566 33.653840 486.580537 0.00000323 up 2.65476781e-05 P1 (1) liquid liquid liquid 2.02613800e-05 2.21857357e-05 Both original halves agree 11300 RESOLVED 750/4 -3.373341 0.096149 747.736889 35.438775 -588.143331 0.00000090 up 3.90143564e-05 P1 (1) liquid liquid liquid 4.23579652e-05 3.56707476e-05 Both original halves agree 21400 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'liquid': 9, 'solid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/ee0d1aaa-3892-4ee0-952d-1a340cd53443/K8Li8Cl16/Dir_lammps/cost_table.out Collected 42 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 42 Total wall time = 1:53:02 Total seconds = 6782 Total GPU hours = 1.88 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 561.6410720196116 STD_LMP = 34.11034154522971 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.43925729 PBE_energy_eV_per_atom = -3.43090385 N_solid_PBE = 4 SEM_lammps_solid_PBE = 1.60609378e-03 eV/atom SEM_PBE_solid = 1.49377788e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.40184204 PBE_energy_eV_per_atom = -3.39311249 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 1.23560973e-03 eV/atom SEM_PBE_liquid = 9.78009865e-04 eV/atom DH_LMP_raw_PBE = 0.03741525 eV/atom DH_LMP_PBE = 0.03741525 eV/atom DH_PBE = 0.03779137 eV/atom STD_DH_LMP_PBE = 2.02639301e-03 eV/atom STD_DH_PBE = 1.78546231e-03 eV/atom COV_DH_PBE_LMP = 3.24747296e-06 (eV/atom)^2 DH_raw_PBE = 0.03779137 eV/atom MT_PBE = 567.28699464 K STD_PBE = 37.02828158 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 561.6410720196116 STD_LMP = 34.11034154522971 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.43925729 R2SCAN_energy_eV_per_atom = -7.11764061 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 1.60609378e-03 eV/atom SEM_R2SCAN_solid = 2.15868475e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.40184204 R2SCAN_energy_eV_per_atom = -7.07380600 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 1.23560973e-03 eV/atom SEM_R2SCAN_liquid = 9.27077568e-04 eV/atom DH_LMP_raw_R2SCAN = 0.03741525 eV/atom DH_LMP_R2SCAN = 0.03741525 eV/atom DH_R2SCAN = 0.04383462 eV/atom STD_DH_LMP_R2SCAN = 2.02639301e-03 eV/atom STD_DH_R2SCAN = 2.34933878e-03 eV/atom COV_DH_R2SCAN_LMP = 3.80255691e-06 (eV/atom)^2 DH_raw_R2SCAN = 0.04383462 eV/atom MT_R2SCAN = 658.00236945 K STD_R2SCAN = 45.85877899 K === DFT corrections end ===