======================================================================================================= 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/f743b40e-790d-41a8-82f8-51cfd4eab7a1/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=3000 Pressure trial 1: scale=1.0 Pressure = 19103.782 Pressure trial 2: scale=1.01 Pressure = 9014.13849 Pressure trial 3: scale=1.02 Pressure = 2620.83705 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=3000 Pressure trial 1: scale=1.02 Pressure = -7794.266397 Pressure trial 2: scale=1.0150000000000001 Pressure = 2458.008853 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=3000 Pressure trial 1: scale=1.0150000000000001 Pressure = 6936.15899 Pressure trial 2: scale=1.0250000000000001 Pressure = -6493.828119 Pressure trial 3: scale=1.0200000000000002 Pressure = 2998.66374 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=3000 Pressure trial 1: scale=1.0200000000000002 Pressure = 8150.99558 Pressure trial 2: scale=1.0300000000000002 Pressure = -1694.92326 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 6611.3859061519088 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=3000 Pressure trial 1: scale=1.0300000000000002 Pressure = 10258.58468 Pressure trial 2: scale=1.0400000000000003 Pressure = 1242.02656 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 9763.8848701062761 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=3000 Pressure trial 1: scale=1.0400000000000003 Pressure = 7962.05113 Pressure trial 2: scale=1.0500000000000003 Pressure = 2290.7207 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 12739.239675580275 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=3000 Pressure trial 1: scale=1.0500000000000003 Pressure = -1006.58242 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 17732.888841732718 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=1.0500000000000003 Pressure = 12508.6873 Pressure trial 2: scale=1.0600000000000003 Pressure = -1209.568614 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 17733.282719125524 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=1.0500000000000003 Pressure = 8172.39937 Pressure trial 2: scale=1.0600000000000003 Pressure = -579.151063 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=1.0600000000000003 Pressure = -2000.39049 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/4, step_param=3300 Pressure trial 1: scale=1.0600000000000003 Pressure = 8860.72729 Pressure trial 2: scale=1.0700000000000003 Pressure = 3910.26548 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 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 = -5123.884918 Pressure trial 2: scale=1.0550000000000004 Pressure = 9745.83954 Pressure trial 3: scale=1.0575000000000003 Pressure = 5660.45364 Pressure trial 4: scale=1.0600000000000003 Pressure = 5859.096389 Pressure trial 5: scale=1.0625000000000002 Pressure = 675.518089 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=1.0625000000000002 Pressure = 2163.94718 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=1.0625000000000002 Pressure = 3489.47134 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': 7, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3461.8101978142995 429.92466693447466 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 2 2 4 4000 0 4 4 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/1, step_param=3000 Pressure trial 1: scale=1.0700000000000003 Pressure = -6882.923857 Pressure trial 2: scale=1.0650000000000004 Pressure = -9661.50831 Pressure trial 3: scale=1.0600000000000005 Pressure = -8856.756068 Pressure trial 4: scale=1.0550000000000006 Pressure = -10567.291761 Pressure trial 5: scale=1.0500000000000007 Pressure = -3107.728582 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 3200, 3200, 1 Adaptive temp step = 100 3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 15 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3533.9821566799892 260.32078331309111 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 2 2 4 4000 0 4 4 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/2, step_param=3100 Pressure trial 1: scale=1.0500000000000007 Pressure = 2550.35276 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/3, step_param=3200 Pressure trial 1: scale=1.0500000000000007 Pressure = -758.483607 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/4, step_param=3300 Pressure trial 1: scale=1.0500000000000007 Pressure = -1116.10391 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 3200, 3200, 4 Adaptive temp step = 100 3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 18 trajectories Wrote phase_pred.csv: {'solid': 11, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3598.8910402651472 113.60490691037181 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 2 2 4 4000 0 4 4 4400 0 1 1 current fit 1 3598.8910402651472 113.60490691037181 possibilities: current fit 0 3598.8910402651472 113.60490691037181 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 -7.662054 0.128505 998.317455 15.996320 -6486.536515 -0.00000107 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 13100 RESOLVED 1500/1 -7.591363 0.193936 1506.629215 15.420650 -2600.846447 -0.00000435 down 2.39860970e-08 P1 (1) solid solid solid 1.31452777e-07 0.00000000e+00 Both original halves agree 13100 RESOLVED 2000/1 -7.561259 0.259688 2017.440610 16.262449 -4275.183334 -0.00000312 down 6.94072222e-07 P1 (1) solid solid solid 4.09710461e-08 1.30117204e-06 Both original halves agree 13100 RESOLVED 2800/1 -7.385836 0.363191 2821.520630 16.687246 -2677.179671 -0.00001099 down 3.15946153e-07 P1 (1) solid solid solid 1.83493088e-07 4.48399217e-07 Both original halves agree 13100 RESOLVED 3200/1 -7.322330 0.411540 3197.136665 16.720253 -4207.488300 -0.00001498 down 0.00000000e+00 P1 (1) solid solid solid 1.45012756e-06 0.00000000e+00 Both original halves agree 13100 RESOLVED 3200/2 -7.369886 0.413792 3214.632310 16.767186 -2300.730905 -0.00002434 down 1.17073997e-06 P1 (1) solid solid solid 2.40804606e-07 1.36232479e-06 Both original halves agree 13200 RESOLVED 3200/3 -7.326057 0.409956 3184.829370 17.236542 -3720.605844 -0.00002520 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 3.82901667e-07 Both original halves agree 13300 RESOLVED 3200/4 -7.385238 0.418118 3248.237085 16.421209 4554.185814 -0.00000161 down 1.80454965e-07 P1 (1) solid solid solid 5.01642194e-09 3.55893509e-07 Both original halves agree 33400 RESOLVED 3600/1 -7.266675 0.456732 3548.220625 17.343487 -5352.570655 -0.00000837 down 0.00000000e+00 P1 (1) solid solid solid 1.80197644e-06 0.00000000e+00 Both original halves agree 23100 RESOLVED 3600/2 -7.313414 0.468690 3641.115315 17.174953 8595.139092 -0.00000740 down 1.06702357e-06 P1 (1) solid solid solid 1.05499705e-06 1.07905010e-06 Both original halves agree 33200 RESOLVED 3600/3 -7.222004 0.458985 3565.719120 17.315081 4761.395761 -0.00002229 down 1.17534618e-05 P1 (1) liquid liquid liquid 1.27675272e-05 1.07393964e-05 Both original halves agree 13300 RESOLVED 3600/4 -7.213815 0.462100 3589.919385 17.458512 7831.721261 -0.00000618 down 1.23732556e-05 P1 (1) liquid liquid liquid 1.14862504e-05 1.31504789e-05 Both original halves agree 33400 RESOLVED 4000/1 -7.134293 0.520511 4043.700940 17.371292 -2042.153690 -0.00002222 down 3.28492249e-05 P1 (1) liquid liquid liquid 2.11147704e-05 4.45836794e-05 Both original halves agree 13100 RESOLVED 4000/2 -7.048113 0.516054 4009.072325 17.469959 -1945.101700 -0.00000452 down 2.90281037e-05 P1 (1) liquid liquid liquid 2.62414807e-05 2.64004820e-05 Both original halves agree 13200 RESOLVED 4000/3 -7.100323 0.520866 4046.451730 17.606032 8584.971340 -0.00001588 down 2.41237937e-05 P1 (1) liquid liquid liquid 1.34144455e-05 3.48331418e-05 Both original halves agree 13300 RESOLVED 4000/4 -7.073690 0.520400 4042.835780 17.394899 6301.728262 -0.00001471 down 4.51070430e-05 P1 (1) liquid liquid liquid 3.97864330e-05 4.23909392e-05 Both original halves agree 13400 RESOLVED 4400/1 -6.948321 0.561262 4360.279135 17.182747 1772.552295 -0.00001213 down 3.29338922e-05 P1 (1) liquid liquid liquid 2.37718451e-05 4.20959393e-05 Both original halves agree 13100 RESOLVED 500/1 -7.843742 0.065127 505.953265 16.051339 -2160.649353 0.00000023 up 1.36258089e-07 P1 (1) solid solid solid 0.00000000e+00 2.98435524e-07 Both original halves agree 13100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 18 trajectories Wrote phase_pred.csv: {'solid': 11, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /projects/bhin/hqj/sluschi_auto/f743b40e-790d-41a8-82f8-51cfd4eab7a1/Si4O8/Dir_lammps/cost_table.out Collected 55 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 55 Total wall time = 4:16:17 Total seconds = 15377 Total GPU hours = 4.27 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = Unknown N rows with PBE energy = 0 MT_LMP = 3598.8910402651472 STD_LMP = 113.60490691037181 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 = 3598.8910402651472 STD_LMP = 113.60490691037181 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 ===