======================================================================================================= 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 13.867852839999999 4.9926472100000003 9.9852944200000007 0.0000000000000000 -9.9852944200000007 4.9926472100000003 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.868 11.164 11.164 90.000 90.000 90.000 In UNIT-cell, number of atoms: 4 8 total: 12 Inverse Matrix is: 0.0000000000000000 4.0058908949026265E-002 -8.0117817898052529E-002 -0.0000000000000000 8.0117817898052529E-002 4.0058908949026265E-002 7.2109216295952572E-002 -0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 40 80 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/82a2c55b-9b5f-4ef5-aeb2-62dec2715723/Si4O8/Dir_lammps ['Si', 'O'] elements: ['Si', 'O'] counts: [40, 80] solid atom IDs: 1:120 liquid atom IDs: 121:240 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 = 14878.947826 Pressure trial 2: scale=1.01 Pressure = 6394.83183 Pressure trial 3: scale=1.02 Pressure = 1345.6978 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=1.02 Pressure = 6931.48265 Pressure trial 2: scale=1.03 Pressure = -4361.151416 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=1.03 Pressure = -11265.713544 Pressure trial 2: scale=1.0250000000000001 Pressure = -13814.134671 Pressure trial 3: scale=1.0200000000000002 Pressure = -1251.306921 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=1.0200000000000002 Pressure = 1385.112502 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 6626.0240927540617 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=1.0200000000000002 Pressure = 12896.03975 Pressure trial 2: scale=1.0300000000000002 Pressure = 3648.50167 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2859.9890240000004 9761.4344579668123 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/1, step_param=1000 Pressure trial 1: scale=1.0300000000000002 Pressure = 12438.50522 Pressure trial 2: scale=1.0400000000000003 Pressure = 563.12442 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 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': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3687.3237335999997 12766.591393830719 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 4400/1, step_param=1000 Pressure trial 1: scale=1.0400000000000003 Pressure = 7062.23456 Pressure trial 2: scale=1.0500000000000003 Pressure = 7997.90998 Pressure trial 3: scale=1.0600000000000003 Pressure = 2559.02569 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 4400 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 6, '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: 3690.3093469999999 17780.220324584807 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/1, step_param=3000 Pressure trial 1: scale=1.0600000000000003 Pressure = 366.26373 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 8 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3712.0509952000002 17710.804502349823 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/2, step_param=3100 Pressure trial 1: scale=1.0400000000000003 Pressure = 7846.88275 Pressure trial 2: scale=1.0500000000000003 Pressure = -1889.428532 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/3, step_param=3200 Pressure trial 1: scale=1.0500000000000003 Pressure = -6253.542022 Pressure trial 2: scale=1.0450000000000004 Pressure = 1371.82179 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/4, step_param=3300 Pressure trial 1: scale=1.0450000000000004 Pressure = -3863.6669 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 4000, 4000, 4 Adaptive temp step = 100 4000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/2, step_param=3100 Pressure trial 1: scale=1.0600000000000003 Pressure = -5840.8841 Pressure trial 2: scale=1.0550000000000004 Pressure = 4008.76189 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/3, step_param=3200 Pressure trial 1: scale=1.0550000000000004 Pressure = -3623.721501 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/4, step_param=3300 Pressure trial 1: scale=1.0550000000000004 Pressure = -5849.43952 Pressure trial 2: scale=1.0500000000000005 Pressure = -516.643287 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3798.0774599117053 105.56109666031824 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 0 4 4 4400 0 1 1 current fit 1 3798.0774599117053 105.56109666031824 possibilities: current fit 0 3798.0774599117053 105.56109666031824 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 -7.779551 0.129993 1009.879887 16.060617 883.920874 -0.00000026 down 9.55653881e-08 P1 (1) solid solid solid 4.94678053e-08 1.41662971e-07 Both original halves agree 11100 RESOLVED 1500/1 -7.628722 0.192012 1491.682565 14.871500 4001.987319 0.00000005 up 1.69405637e-07 P1 (1) solid solid solid 2.87780372e-07 5.10309012e-08 Both original halves agree 11100 RESOLVED 2000/1 -7.569819 0.256459 1992.354185 15.833828 1039.138037 -0.00000029 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 4.18831069e-08 Both original halves agree 11100 RESOLVED 2800/1 -7.445580 0.361394 2807.563655 15.741848 -3012.248953 -0.00000375 down 4.31850770e-07 P1 (1) solid solid solid 1.01514009e-07 7.62187532e-07 Both original halves agree 11100 RESOLVED 3600/1 -7.292260 0.459824 3572.233785 16.355012 -8308.588993 -0.00001140 down 1.29487197e-06 P1 (1) solid solid solid 2.25621624e-06 3.33527689e-07 Both original halves agree 11100 RESOLVED 3600/2 -7.238208 0.465920 3619.596105 16.565690 -7764.487219 -0.00001673 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 13200 RESOLVED 3600/3 -7.317630 0.464890 3611.593270 16.326231 2393.925343 -0.00000187 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 43300 RESOLVED 3600/4 -7.246036 0.454896 3533.954780 16.149803 10636.993991 -0.00000103 down 2.09230441e-06 P1 (1) solid solid solid 1.70624433e-06 2.47836448e-06 Both original halves agree 63400 RESOLVED 4000/1 -7.083165 0.513171 3986.673510 17.207583 -2052.168844 -0.00000577 down 2.88675643e-05 P1 (1) liquid liquid liquid 2.37938519e-05 3.39412768e-05 Both original halves agree 13100 RESOLVED 4000/2 -7.129957 0.513104 3986.157410 16.684481 -4067.421685 -0.00000007 down 2.02762571e-05 P1 (1) liquid liquid liquid 1.29898880e-05 2.75626263e-05 Both original halves agree 23200 RESOLVED 4000/3 -7.078838 0.521416 4050.728645 17.189683 2947.373707 -0.00000972 down 2.89311979e-05 P1 (1) liquid liquid liquid 2.94382722e-05 2.84241235e-05 Both original halves agree 13300 RESOLVED 4000/4 -7.036619 0.507917 3945.855815 17.044639 3376.289550 -0.00000165 down 3.00262575e-05 P1 (1) liquid liquid liquid 3.52301156e-05 2.37989011e-05 Both original halves agree 13400 RESOLVED 4400/1 -6.966871 0.561525 4362.324885 17.299970 -5807.362850 0.00000578 up 4.40559116e-05 P1 (1) liquid liquid liquid 4.65978527e-05 4.15139705e-05 Both original halves agree 11100 RESOLVED 500/1 -7.842981 0.064113 498.078842 16.059230 -1981.147095 0.00000050 up 0.00000000e+00 P1 (1) solid solid solid 2.74217629e-07 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /projects/bhin/hqj/sluschi_auto/82a2c55b-9b5f-4ef5-aeb2-62dec2715723/Si4O8/Dir_lammps/cost_table.out Collected 41 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 41 Total wall time = 3:11:35 Total seconds = 11495 Total GPU hours = 3.19 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = Unknown N rows with PBE energy = 0 MT_LMP = 3798.0774599117053 STD_LMP = 105.56109666031824 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 = 3798.0774599117053 STD_LMP = 105.56109666031824 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 ===