======================================================================================================= 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 -10.144488000000001 0.0000000000000000 9.1620240000000006 0.0000000000000000 11.643280000000001 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.144 9.162 11.643 90.000 90.000 90.000 In UNIT-cell, number of atoms: 2 2 2 8 total: 14 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 8.5886451240543907E-002 0.0000000000000000 0.10914618865875050 -0.0000000000000000 -9.8575699434017769E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 8 8 8 32 total: 56 POSCAR_STRCT atoms = 56 Accepted radius = 11 with 56 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/33e70022-f8bb-4467-a42c-a47fd4c9171d/Cs2Ti2Al2O8/Dir_lammps ['Cs', 'Ti', 'Al', 'O'] elements: ['Cs', 'Ti', 'Al', 'O'] counts: [8, 8, 8, 32] solid atom IDs: 1:56 liquid atom IDs: 57:112 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 = -793.306733 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 = 6286.678649 Pressure trial 2: scale=1.01 Pressure = -8734.23423 Pressure trial 3: scale=1.0050000000000001 Pressure = -1314.56781 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=1.0050000000000001 Pressure = 6343.915336 Pressure trial 2: scale=1.0150000000000001 Pressure = 2899.523375 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=1.0150000000000001 Pressure = 620.180624 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 6624.5112376103316 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=1.0150000000000001 Pressure = 23528.82168 Pressure trial 2: scale=1.0250000000000001 Pressure = 6633.32823 Pressure trial 3: scale=1.0350000000000001 Pressure = 8412.515602 Pressure trial 4: scale=1.0450000000000002 Pressure = 8900.88214 Pressure trial 5: scale=1.0550000000000002 Pressure = -410.26236 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 2800 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 4, '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: 2050.4090095999995 10805.661836111472 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/1, step_param=1000 Pressure trial 1: scale=1.0150000000000001 Pressure = 10639.40747 Pressure trial 2: scale=1.0250000000000001 Pressure = 7936.67777 Pressure trial 3: scale=1.0350000000000001 Pressure = 5898.31104 Pressure trial 4: scale=1.0450000000000002 Pressure = -1137.596636 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 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': 5, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2452.1437833000000 10431.553770673108 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/2, step_param=1100 Pressure trial 1: scale=1.0450000000000002 Pressure = 2952.303881 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/3, step_param=1200 Pressure trial 1: scale=1.0450000000000002 Pressure = -3892.07678 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/4, step_param=1300 Pressure trial 1: scale=1.0450000000000002 Pressure = -2209.86194 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2800, 2800, 4 Adaptive temp step = 100 2800 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/2, step_param=1100 Pressure trial 1: scale=1.0550000000000002 Pressure = 6024.89649 Pressure trial 2: scale=1.0650000000000002 Pressure = -5044.34407 Pressure trial 3: scale=1.0600000000000003 Pressure = -396.403153 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/3, step_param=1200 Pressure trial 1: scale=1.0600000000000003 Pressure = 305.0551 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/4, step_param=1300 Pressure trial 1: scale=1.0600000000000003 Pressure = 537.087517 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 7, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2415.3869889735997 8639.5151501700602 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 3 1 4 2800 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 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=1.0150000000000001 Pressure = 14774.27158 Pressure trial 2: scale=1.0250000000000001 Pressure = -988.09038 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/3, step_param=1200 Pressure trial 1: scale=1.0250000000000001 Pressure = 8527.481985 Pressure trial 2: scale=1.0350000000000001 Pressure = -611.88846 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/4, step_param=1300 Pressure trial 1: scale=1.0350000000000001 Pressure = -461.68611 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2000, 2000, 4 Adaptive temp step = 100 2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 15 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2502.3346175279180 178.97501563179188 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 0 4 4 current fit 1 2502.3346175279180 178.97501563179188 possibilities: current fit 0 2502.3346175279180 178.97501563179188 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 8 MD duplicate(s) at 2400.0000000000000 K 2600, 2600, 4 Adaptive temp step = 100 2600 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2600/1, step_param=1000 Pressure trial 1: scale=1.0450000000000002 Pressure = 1869.85836 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 5/8 usable completed; 5 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/6, step_param=1500 Pressure trial 1: scale=1.0450000000000002 Pressure = -2043.32494 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 6/8 usable completed; 6 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/7, step_param=1600 Completed! Phase: solid 2400 K: 7/8 usable completed; 7 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/8, step_param=1700 Pressure trial 1: scale=1.0450000000000002 Pressure = -99.77419 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 8/8 usable completed; 8 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 23 trajectories Wrote phase_pred.csv: {'solid': 15, 'liquid': 8} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2641.2085668715190 330.04402095608896 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 6 2 8 2600 2 2 4 2800 0 4 4 current fit 1 2641.2085668715190 330.04402095608896 possibilities: current fit 1 2640.8692131386401 327.17399645022988 possibilities: 500.00000000000000 2.0000000000000000 0.0000000000000000 2 1 2638.8438518232497 325.54564979317291 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 2630.7987026027690 303.31141478152944 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 2629.7683661197293 300.51303678597765 1500.0000000000000 2.0000000000000000 0.0000000000000000 2 1 2614.0543975422511 258.30473026461920 1500.0000000000000 2.0000000000000000 0.0000000000000000 2 1 2613.6935299696975 256.11336530518628 2000.0000000000000 8.0000000000000000 0.0000000000000000 8 1 2571.0947288561897 136.29136339353431 2000.0000000000000 7.0000000000000000 1.0000000000000000 8 1 2515.3186677129197 7692.3397837089251 2400.0000000000000 12.000000000000000 4.0000000000000000 16 1 2652.2884062455614 314.37833421364996 2400.0000000000000 12.000000000000000 4.0000000000000000 16 1 2652.8040938908248 316.57699870891270 2600.0000000000000 4.0000000000000000 4.0000000000000000 8 1 2646.5028650716681 297.47521061507223 2600.0000000000000 3.0000000000000000 5.0000000000000000 8 1 2531.4219639207681 105.41709982274249 2800.0000000000000 0.0000000000000000 8.0000000000000000 8 1 2515.9515045056487 73.412254597555787 750.00000000000000 4.0000000000000000 0.0000000000000000 4 1 2629.8806275248212 302.17259318900329 1250.0000000000000 4.0000000000000000 0.0000000000000000 4 1 2599.4510088457073 221.38036424184097 1750.0000000000000 4.0000000000000000 0.0000000000000000 4 1 2577.9075505796604 160.03822474757669 2200.0000000000000 3.0000000000000000 1.0000000000000000 4 1 2508.9619106603609 6268.6531123310115 2500.0000000000000 2.0000000000000000 2.0000000000000000 4 1 2597.5084248088820 236.18609281079412 2700.0000000000000 1.0000000000000000 3.0000000000000000 4 1 2552.8770866250493 114.20760859031417 === Find next job to run === next job: 2 MD duplicate(s) at 1500.0000000000000 K 1500, 1500, 2 Adaptive temp step = 100 1500 K: 1/2 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1500/2, step_param=1100 Pressure trial 1: scale=1.0150000000000001 Wrote summary.csv and summary.out for 24 trajectories Wrote phase_pred.csv: {'solid': 16, 'liquid': 8} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2613.9163131106880 258.54083007435088 500 1 0 1 1000 1 0 1 1500 2 0 2 2000 4 0 4 2400 6 2 8 2600 2 2 4 2800 0 4 4 current fit 1 2613.9163131106880 258.54083007435088 possibilities: current fit 1 2613.5160175747328 258.46581843325868 possibilities: 500.00000000000000 2.0000000000000000 0.0000000000000000 2 1 2612.7774863084101 254.27571991959906 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 2610.4661345207815 248.12658657108275 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 2609.8833700959049 247.42452926910397 1500.0000000000000 4.0000000000000000 0.0000000000000000 4 1 2593.8679311293786 202.91519956374484 1500.0000000000000 4.0000000000000000 0.0000000000000000 4 1 2592.8922609236261 201.75897441540059 2000.0000000000000 8.0000000000000000 0.0000000000000000 8 1 2569.7973053754099 132.91442495489872 2000.0000000000000 7.0000000000000000 1.0000000000000000 8 1 2501.1783832861338 7362.3676978799449 2400.0000000000000 12.000000000000000 4.0000000000000000 16 1 2630.9159890367396 260.19813250345533 2400.0000000000000 12.000000000000000 4.0000000000000000 16 1 2630.3719975834333 258.53086525217657 2600.0000000000000 4.0000000000000000 4.0000000000000000 8 1 2622.5640067777567 233.95788204461715 2600.0000000000000 3.0000000000000000 5.0000000000000000 8 1 2530.9457061888597 102.73357062631810 2800.0000000000000 0.0000000000000000 8.0000000000000000 8 1 2516.4987989829947 73.646059255223804 750.00000000000000 4.0000000000000000 0.0000000000000000 4 1 2610.2081457935151 249.73544008832295 1250.0000000000000 4.0000000000000000 0.0000000000000000 4 1 2592.5406747067746 202.01136679140149 1750.0000000000000 4.0000000000000000 0.0000000000000000 4 1 2575.8998772411119 153.86221271872719 2200.0000000000000 3.0000000000000000 1.0000000000000000 4 1 2516.9601667699890 5399.0092996546900 2500.0000000000000 2.0000000000000000 2.0000000000000000 4 1 2582.9078216258658 197.08325447089851 2700.0000000000000 1.0000000000000000 3.0000000000000000 4 1 2551.2632479313165 110.52861911789392 === Find next job to run === next job: 8 MD duplicate(s) at 2800.0000000000000 K 2800, 2800, 8 Adaptive temp step = 100 2800 K: 4/8 usable completed; 4 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/5, step_param=1400 Pressure trial 1: scale=1.0600000000000003 Pressure = -7642.38422 Pressure trial 2: scale=1.0550000000000004 Pressure = 1985.25578 Production: at most 8 blocks of 10000 steps, including the first 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 -7.324158 0.126886 990.475470 19.526209 5002.159621 -0.00000064 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -7.189544 0.195359 1524.982270 19.960033 3201.357430 0.00000014 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/2 -7.197661 0.193879 1513.429785 20.243380 -5990.805384 -0.00000291 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 1.12850038e-07 Both original halves agree 11200 RESOLVED 2000/1 -7.110452 0.252089 1967.815370 20.922544 -1538.587796 0.00000012 up 5.26837719e-07 P1 (1) solid solid solid 0.00000000e+00 5.27540936e-07 Both original halves agree 11100 RESOLVED 2000/2 -7.078904 0.254569 1987.172445 21.726508 1965.412669 -0.00000017 down 1.92316502e-06 P1 (1) solid solid solid 2.85793504e-06 9.88395006e-07 Both original halves agree 11200 RESOLVED 2000/3 -7.094670 0.256862 2005.072240 21.611973 -1337.679375 -0.00000007 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 2000/4 -7.028383 0.258703 2019.442720 22.593522 1510.234580 0.00000030 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 51400 RESOLVED 2400/1 -7.020137 0.303727 2370.903810 22.390660 -802.533038 -0.00000181 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2400/2 -6.970651 0.307613 2401.238795 23.505808 4824.417557 0.00000157 up 1.37228957e-05 P1 (1) liquid liquid liquid 1.14892939e-05 1.17207831e-05 Both original halves agree 41200 RESOLVED 2400/3 -6.944057 0.308630 2409.172705 27.249223 -4667.032046 0.00000069 up 3.12962625e-07 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 61300 RESOLVED 2400/4 -6.998716 0.309365 2414.914955 22.339236 3027.247670 0.00000197 up 6.15300544e-08 P1 (1) solid solid solid 0.00000000e+00 5.47811883e-07 Both original halves agree 11400 RESOLVED 2400/5 -6.993600 0.298731 2331.904565 22.082623 -1826.312073 -0.00000041 down 8.52333688e-07 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21500 RESOLVED 2400/6 -6.953235 0.305459 2384.423465 22.855367 1899.344000 0.00000184 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11600 RESOLVED 2400/7 -7.003859 0.310179 2421.268350 23.260546 -8842.535250 -0.00000147 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21700 RESOLVED 2400/8 -6.938705 0.309135 2413.120045 26.384698 2736.931824 0.00000048 up 1.46219865e-05 P1 (1) liquid liquid liquid 1.06247171e-05 1.86192560e-05 Both original halves agree 31800 RESOLVED 2600/1 -6.968058 0.340317 2656.524040 22.610919 6421.731209 -0.00000567 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2600/2 -6.935042 0.330524 2580.078035 22.597986 8216.264985 -0.00000626 down 1.34310161e-05 P1 (1) liquid liquid liquid 1.23569516e-05 1.45050806e-05 Both original halves agree 11200 RESOLVED 2600/3 -6.861300 0.334368 2610.085500 27.541198 -4241.727863 0.00000039 up 2.92175847e-05 P1 (1) liquid liquid liquid 3.29627586e-05 2.39208079e-05 Both original halves agree 81300 RESOLVED 2600/4 -6.923067 0.333327 2601.958575 23.012836 6263.387560 -0.00000039 down 5.62970585e-06 P1 (1) solid solid solid 1.43905253e-06 0.00000000e+00 Both original halves agree 11400 RESOLVED 2800/1 -6.837194 0.359139 2803.450990 25.391686 518.663465 0.00000001 up 2.52994997e-05 P1 (1) liquid liquid liquid 3.25283484e-05 1.80706510e-05 Both original halves agree 21100 RESOLVED 2800/2 -6.842320 0.362182 2827.204080 26.975283 -1445.215471 0.00000097 up 1.80293761e-05 P1 (1) liquid liquid liquid 1.46165068e-05 1.34379442e-05 Both original halves agree 41200 RESOLVED 2800/3 -6.837004 0.355895 2778.125990 23.787448 5102.218614 -0.00000022 down 5.93117791e-05 P1 (1) liquid liquid liquid 6.66307816e-05 3.54582037e-05 Both original halves agree 11300 RESOLVED 2800/4 -6.850901 0.349079 2724.921505 25.138667 -469.106709 0.00000199 up 2.64059856e-05 P1 (1) liquid liquid liquid 1.34478626e-05 3.93641086e-05 Both original halves agree 21400 RESOLVED 2800/5 -6.874753 0.358787 2800.702570 23.778980 7539.287535 0.00000211 up 1.56705187e-05 P1 (1) liquid liquid liquid 1.57464615e-05 1.25625039e-05 Both original halves agree 11500 RESOLVED 2800/6 -6.870985 0.357044 2787.096970 23.038867 14387.468355 0.00000817 up 2.74935630e-05 P1 (1) liquid liquid liquid 2.97271139e-05 2.52600121e-05 Both original halves agree 11600 RESOLVED 2800/7 -6.863112 0.351130 2740.934425 23.132936 8612.849640 0.00000058 up 1.64285993e-05 P1 (1) liquid liquid liquid 1.67530395e-05 1.61041591e-05 Both original halves agree 11700 RESOLVED 2800/8 -6.851733 0.356720 2784.568950 23.913808 4943.335709 -0.00000288 down 3.54902817e-05 P1 (1) liquid liquid liquid 3.29222623e-05 2.00777512e-05 Both original halves agree 11800 RESOLVED 500/1 -7.387077 0.064022 499.759290 19.348738 753.482501 0.00000003 up 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 28 trajectories Wrote phase_pred.csv: {'solid': 16, 'liquid': 12} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/33e70022-f8bb-4467-a42c-a47fd4c9171d/Cs2Ti2Al2O8/Dir_lammps/cost_table.out Collected 73 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 28 Total log files (incl. subruns) = 73 Total wall time = 4:29:11 Total seconds = 16151 Total GPU hours = 4.49 ==================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/33e70022-f8bb-4467-a42c-a47fd4c9171d/Cs2Ti2Al2O8/Dir_lammps ['Cs', 'Ti', 'Al', 'O'] elements: ['Cs', 'Ti', 'Al', 'O'] counts: [8, 8, 8, 32] solid atom IDs: 1:56 liquid atom IDs: 57:112 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500 K: 2/1 usable completed; 2 genuinely resolved; no replacement attempts 2000 K: 4/1 usable completed; 4 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: 2/1 usable completed; 2 genuinely resolved; no replacement attempts 2000, 2000, 1 Adaptive temp step = 100 2000 K: 4/1 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 28 trajectories Wrote phase_pred.csv: {'solid': 16, 'liquid': 12} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2516.7775810975500 73.697419009344642 500 1 0 1 1000 1 0 1 1500 2 0 2 2000 4 0 4 2400 6 2 8 2600 2 2 4 2800 0 8 8 current fit 1 2516.7775810975500 73.697419009344642 possibilities: current fit 1 2517.1586703287876 73.553132176314293 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 -7.324158 0.126886 990.475470 19.526209 5002.159621 -0.00000064 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -7.189544 0.195359 1524.982270 19.960033 3201.357430 0.00000014 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/2 -7.197661 0.193879 1513.429785 20.243380 -5990.805384 -0.00000291 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 1.12850038e-07 Both original halves agree 11200 RESOLVED 2000/1 -7.110452 0.252089 1967.815370 20.922544 -1538.587796 0.00000012 up 5.26837719e-07 P1 (1) solid solid solid 0.00000000e+00 5.27540936e-07 Both original halves agree 11100 RESOLVED 2000/2 -7.078904 0.254569 1987.172445 21.726508 1965.412669 -0.00000017 down 1.92316502e-06 P1 (1) solid solid solid 2.85793504e-06 9.88395006e-07 Both original halves agree 11200 RESOLVED 2000/3 -7.094670 0.256862 2005.072240 21.611973 -1337.679375 -0.00000007 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 2000/4 -7.028383 0.258703 2019.442720 22.593522 1510.234580 0.00000030 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 51400 RESOLVED 2400/1 -7.020137 0.303727 2370.903810 22.390660 -802.533038 -0.00000181 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2400/2 -6.970651 0.307613 2401.238795 23.505808 4824.417557 0.00000157 up 1.37228957e-05 P1 (1) liquid liquid liquid 1.14892939e-05 1.17207831e-05 Both original halves agree 41200 RESOLVED 2400/3 -6.944057 0.308630 2409.172705 27.249223 -4667.032046 0.00000069 up 3.12962625e-07 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 61300 RESOLVED 2400/4 -6.998716 0.309365 2414.914955 22.339236 3027.247670 0.00000197 up 6.15300544e-08 P1 (1) solid solid solid 0.00000000e+00 5.47811883e-07 Both original halves agree 11400 RESOLVED 2400/5 -6.993600 0.298731 2331.904565 22.082623 -1826.312073 -0.00000041 down 8.52333688e-07 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21500 RESOLVED 2400/6 -6.953235 0.305459 2384.423465 22.855367 1899.344000 0.00000184 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11600 RESOLVED 2400/7 -7.003859 0.310179 2421.268350 23.260546 -8842.535250 -0.00000147 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21700 RESOLVED 2400/8 -6.938705 0.309135 2413.120045 26.384698 2736.931824 0.00000048 up 1.46219865e-05 P1 (1) liquid liquid liquid 1.06247171e-05 1.86192560e-05 Both original halves agree 31800 RESOLVED 2600/1 -6.968058 0.340317 2656.524040 22.610919 6421.731209 -0.00000567 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2600/2 -6.935042 0.330524 2580.078035 22.597986 8216.264985 -0.00000626 down 1.34310161e-05 P1 (1) liquid liquid liquid 1.23569516e-05 1.45050806e-05 Both original halves agree 11200 RESOLVED 2600/3 -6.861300 0.334368 2610.085500 27.541198 -4241.727863 0.00000039 up 2.92175847e-05 P1 (1) liquid liquid liquid 3.29627586e-05 2.39208079e-05 Both original halves agree 81300 RESOLVED 2600/4 -6.923067 0.333327 2601.958575 23.012836 6263.387560 -0.00000039 down 5.62970585e-06 P1 (1) solid solid solid 1.43905253e-06 0.00000000e+00 Both original halves agree 11400 RESOLVED 2800/1 -6.837194 0.359139 2803.450990 25.391686 518.663465 0.00000001 up 2.52994997e-05 P1 (1) liquid liquid liquid 3.25283484e-05 1.80706510e-05 Both original halves agree 21100 RESOLVED 2800/2 -6.842320 0.362182 2827.204080 26.975283 -1445.215471 0.00000097 up 1.80293761e-05 P1 (1) liquid liquid liquid 1.46165068e-05 1.34379442e-05 Both original halves agree 41200 RESOLVED 2800/3 -6.837004 0.355895 2778.125990 23.787448 5102.218614 -0.00000022 down 5.93117791e-05 P1 (1) liquid liquid liquid 6.66307816e-05 3.54582037e-05 Both original halves agree 11300 RESOLVED 2800/4 -6.850901 0.349079 2724.921505 25.138667 -469.106709 0.00000199 up 2.64059856e-05 P1 (1) liquid liquid liquid 1.34478626e-05 3.93641086e-05 Both original halves agree 21400 RESOLVED 2800/5 -6.874753 0.358787 2800.702570 23.778980 7539.287535 0.00000211 up 1.56705187e-05 P1 (1) liquid liquid liquid 1.57464615e-05 1.25625039e-05 Both original halves agree 11500 RESOLVED 2800/6 -6.870985 0.357044 2787.096970 23.038867 14387.468355 0.00000817 up 2.74935630e-05 P1 (1) liquid liquid liquid 2.97271139e-05 2.52600121e-05 Both original halves agree 11600 RESOLVED 2800/7 -6.863112 0.351130 2740.934425 23.132936 8612.849640 0.00000058 up 1.64285993e-05 P1 (1) liquid liquid liquid 1.67530395e-05 1.61041591e-05 Both original halves agree 11700 RESOLVED 2800/8 -6.851733 0.356720 2784.568950 23.913808 4943.335709 -0.00000288 down 3.54902817e-05 P1 (1) liquid liquid liquid 3.29222623e-05 2.00777512e-05 Both original halves agree 11800 RESOLVED 500/1 -7.387077 0.064022 499.759290 19.348738 753.482501 0.00000003 up 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 28 trajectories Wrote phase_pred.csv: {'solid': 16, 'liquid': 12} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/33e70022-f8bb-4467-a42c-a47fd4c9171d/Cs2Ti2Al2O8/Dir_lammps/cost_table.out Collected 73 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 28 Total log files (incl. subruns) = 73 Total wall time = 4:29:11 Total seconds = 16151 Total GPU hours = 4.49 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 12 MT_LMP = 2516.77758109755 STD_LMP = 73.69741900934464 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.99304800 PBE_energy_eV_per_atom = -7.00595912 N_solid_PBE = 7 SEM_lammps_solid_PBE = 1.14149533e-02 eV/atom SEM_PBE_solid = 1.21553290e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.91544680 PBE_energy_eV_per_atom = -6.92858498 N_liquid_PBE = 5 SEM_lammps_liquid_PBE = 1.52518190e-02 eV/atom SEM_PBE_liquid = 1.59023247e-02 eV/atom DH_LMP_raw_PBE = 0.07760119 eV/atom DH_LMP_PBE = 0.07760119 eV/atom DH_PBE = 0.07737415 eV/atom STD_DH_LMP_PBE = 1.90504368e-02 eV/atom STD_DH_PBE = 2.00158925e-02 eV/atom COV_DH_PBE_LMP = 3.80722199e-04 (eV/atom)^2 Cp_solid_PBE = 1.98810268e-05 eV/atom/K Cp_liquid_PBE = 2.13261012e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 91.43 K DH_raw_PBE = 0.07737415 eV/atom MT_PBE = 2509.41389435 K STD_PBE = 87.93494842 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 2516.77758109755 STD_LMP = 73.69741900934464 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -6.99304800 R2SCAN_energy_eV_per_atom = -12.38750996 N_solid_R2SCAN = 7 SEM_lammps_solid_R2SCAN = 1.14149533e-02 eV/atom SEM_R2SCAN_solid = 1.37238395e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -6.91544680 R2SCAN_energy_eV_per_atom = -12.30091044 N_liquid_R2SCAN = 5 SEM_lammps_liquid_R2SCAN = 1.52518190e-02 eV/atom SEM_R2SCAN_liquid = 1.84509143e-02 eV/atom DH_LMP_raw_R2SCAN = 0.07760119 eV/atom DH_LMP_R2SCAN = 0.07760119 eV/atom DH_R2SCAN = 0.08659953 eV/atom STD_DH_LMP_R2SCAN = 1.90504368e-02 eV/atom STD_DH_R2SCAN = 2.29952171e-02 eV/atom COV_DH_R2SCAN_LMP = 4.34253265e-04 (eV/atom)^2 Cp_solid_R2SCAN = 1.98810268e-05 eV/atom/K Cp_liquid_R2SCAN = 2.13261012e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 91.43 K DH_raw_R2SCAN = 0.08659953 eV/atom MT_R2SCAN = 2808.61329599 K STD_R2SCAN = 137.44379872 K === DFT corrections end ===