======================================================================================================= 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: 7.8164248699999996 0.0000000000000000 5.5270469799999997 -3.9082124399999998 6.7692221300000002 5.5270469799999997 -3.9082124299999998 -6.7692221300000002 5.5270479999999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.573 9.573 9.573 90.000 90.000 90.000 In UNIT-cell, number of atoms: 24 8 total: 32 Inverse Matrix is: 8.5290487436347456E-002 -4.2645239783147965E-002 -4.2645239783147965E-002 4.6067753610143539E-009 7.3863735144499842E-002 -7.3863726119945308E-002 6.0309477019880722E-002 6.0309477019880722E-002 6.0309477019880722E-002 In SUPER-cell, number of atoms: 48 16 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/b75f8dac-7a36-4ca0-8568-3245e0f8c4f5/Cu24As8/Dir_lammps ['Cu', 'As'] elements: ['Cu', 'As'] counts: [48, 16] solid atom IDs: 1:64 liquid atom IDs: 65:128 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 = 23577.7052 Pressure trial 2: scale=1.01 Pressure = -2139.064768 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=1.01 Pressure = 20217.6372 Pressure trial 2: scale=1.02 Pressure = -330.909582 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 3497.8098617786932 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=1.01 Pressure = 11922.83661 Pressure trial 2: scale=1.02 Pressure = -7507.80259 Pressure trial 3: scale=1.0150000000000001 Pressure = -1008.132278 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 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': 1, 'solid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 762.45089599999994 3483.7290093199649 500 1 0 1 750 1 0 1 1000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 875.00000000000000 K 875, 875, 1 Adaptive temp step = 100 875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 875/1, step_param=1000 Pressure trial 1: scale=1.0150000000000001 Pressure = -123.113255 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 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': 2, 'solid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 762.45089599999994 3489.4641697229085 500 1 0 1 750 1 0 1 875 0 1 1 1000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 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=1.0150000000000001 Pressure = -1173.258426 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=1.0150000000000001 Pressure = -924.396111 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=1.0150000000000001 Pressure = -1282.017949 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 875, 875, 4 Adaptive temp step = 100 875 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 875/2, step_param=1100 Pressure trial 1: scale=1.0150000000000001 Pressure = 2290.40099 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 875/3, step_param=1200 Pressure trial 1: scale=1.0150000000000001 Pressure = 7641.257673 Pressure trial 2: scale=1.0250000000000001 Pressure = -8992.411632 Pressure trial 3: scale=1.0200000000000002 Pressure = 815.242824 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 875/4, step_param=1300 Pressure trial 1: scale=1.0200000000000002 Pressure = -4491.806752 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 10 trajectories Wrote phase_pred.csv: {'liquid': 8, 'solid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 749.62853755200001 2089.3700503202772 500 1 0 1 750 1 3 4 875 0 4 4 1000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 625.00000000000000 K 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=1.0150000000000001 Pressure = -4504.935728 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 625 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 625, 625, 1 Adaptive temp step = 100 625 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 11 trajectories Wrote phase_pred.csv: {'liquid': 8, 'solid': 3} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 613.86670786225500 194.70179221611022 500 1 0 1 625 1 0 1 750 1 3 4 875 0 4 4 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 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=1.0150000000000001 Pressure = -7784.20169 Pressure trial 2: scale=1.0100000000000002 Pressure = 2771.459121 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 625 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 625/3, step_param=1200 Pressure trial 1: scale=1.0100000000000002 Pressure = -241.228728 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 625 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 625/4, step_param=1300 Pressure trial 1: scale=1.0100000000000002 Pressure = 5814.17381 Pressure trial 2: scale=1.0200000000000002 Pressure = -15174.86397 Pressure trial 3: scale=1.0150000000000003 Pressure = -5996.33346 Pressure trial 4: scale=1.0100000000000005 Pressure = 4987.21133 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 625 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 625, 625, 4 Adaptive temp step = 100 625 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'liquid': 8, 'solid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 724.57216848241558 33.317842336438758 500 1 0 1 625 4 0 4 750 1 3 4 875 0 4 4 1000 0 1 1 current fit 1 724.57216848241558 33.317842336438758 possibilities: current fit 0 724.57216848241558 33.317842336438758 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 -3.978925 0.131596 1026.086468 15.238211 -1644.591090 -0.00000023 down 2.32662506e-05 P1 (1) liquid liquid liquid 2.91212768e-05 1.00573220e-05 Both original halves agree 11100 RESOLVED 500/1 -4.120980 0.063443 494.683252 14.651866 1135.348285 -0.00000135 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 625/1 -4.079436 0.081063 632.070949 14.610923 4024.799350 -0.00000216 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 625/2 -4.074342 0.078773 614.209659 14.738162 1411.308845 -0.00000168 down 8.17731055e-07 P1 (1) solid solid solid 1.21166662e-08 1.32452922e-06 Both original halves agree 11200 RESOLVED 625/3 -4.056905 0.079686 621.328679 14.656160 -2535.961478 0.00000056 up 1.96632552e-06 P1 (1) solid solid solid 1.90789182e-06 2.02475921e-06 Both original halves agree 11300 RESOLVED 625/4 -4.066446 0.078889 615.115781 15.000531 -4366.112176 -0.00000041 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 750/1 -4.029044 0.094783 739.045630 14.781840 -201.053658 -0.00000000 down 1.18544641e-06 P1 (1) solid solid solid 2.87295680e-06 0.00000000e+00 Both original halves agree 71100 RESOLVED 750/2 -4.030157 0.094858 739.628526 14.648027 7685.531903 0.00000049 up 1.66764707e-05 P1 (1) liquid liquid liquid 1.07349408e-05 1.88210279e-05 Both original halves agree 21200 RESOLVED 750/3 -4.021175 0.095030 740.971396 14.926039 -1876.727083 0.00000033 up 1.15222533e-05 P1 (1) liquid liquid liquid 1.20568568e-05 1.09876498e-05 Both original halves agree 41300 RESOLVED 750/4 -4.027272 0.094566 737.358835 14.705682 5567.506234 0.00000029 up 9.27913958e-06 P1 (1) liquid liquid liquid 1.05435742e-05 8.01470499e-06 Both original halves agree 21400 RESOLVED 875/1 -4.006922 0.112588 877.878454 14.984641 -785.048392 -0.00000056 down 1.84813757e-05 P1 (1) liquid liquid liquid 1.66222790e-05 2.03404724e-05 Both original halves agree 21100 RESOLVED 875/2 -3.990264 0.109619 854.730032 15.130053 -7309.802545 0.00000143 up 3.25468954e-05 P1 (1) liquid liquid liquid 3.81366618e-05 2.69571290e-05 Both original halves agree 11200 RESOLVED 875/3 -4.001138 0.113679 886.384277 14.851594 4645.250378 0.00000109 up 1.53732529e-05 P1 (1) liquid liquid liquid 1.52218151e-05 1.55246907e-05 Both original halves agree 11300 RESOLVED 875/4 -3.999423 0.111059 865.953644 15.068630 -560.455588 0.00000042 up 2.31016137e-05 P1 (1) liquid liquid liquid 2.23776341e-05 2.23743660e-05 Both original halves agree 31400 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'liquid': 8, 'solid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /projects/bhin/hqj/sluschi_auto/b75f8dac-7a36-4ca0-8568-3245e0f8c4f5/Cu24As8/Dir_lammps/cost_table.out Collected 38 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 38 Total wall time = 2:57:23 Total seconds = 10643 Total GPU hours = 2.96 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = Unknown N rows with PBE energy = 0 MT_LMP = 724.5721684824156 STD_LMP = 33.31784233643876 SOLID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_solid_PBE = 0 SEM_lammps_solid_PBE = N/A SEM_PBE_solid = N/A LIQUID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_liquid_PBE = 0 SEM_lammps_liquid_PBE = N/A SEM_PBE_liquid = N/A DH_LMP_raw_PBE = N/A DH_LMP_PBE = N/A DH_PBE = N/A STD_DH_LMP_PBE = N/A STD_DH_PBE = N/A COV_DH_PBE_LMP = N/A MT_PBE = N/A STD_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 724.5721684824156 STD_LMP = 33.31784233643876 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_solid_R2SCAN = 0 SEM_lammps_solid_R2SCAN = N/A SEM_R2SCAN_solid = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_liquid_R2SCAN = 0 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A MT_R2SCAN = N/A STD_R2SCAN = N/A === DFT corrections end ===