======================================================================================================= 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: 3.7330455100000002 9.2451754899999994 1.2161592399999996 8.1198481300000012 -4.5901409600000003 3.7264719100000003 4.9372037300000002 -2.1637910000000000E-002 -8.7470831100000002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.044 10.044 10.044 85.684 85.684 94.316 In UNIT-cell, number of atoms: 8 1 6 total: 15 Inverse Matrix is: 4.0060081058245406E-002 8.0498595894749808E-002 3.9864168402803775E-002 8.9043477608579613E-002 -3.8493471956908679E-002 -4.0189161882086839E-003 2.2391243390196859E-002 4.5531851153648467E-002 -9.1812951588789812E-002 In SUPER-cell, number of atoms: 56 7 42 total: 105 POSCAR_STRCT atoms = 105 Accepted radius = 11 with 105 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/b276599c-8fb4-4e49-a9c7-460e97507203/Li8PbO6/Dir_lammps ['Li', 'Pb', 'O'] elements: ['Li', 'Pb', 'O'] counts: [56, 7, 42] solid atom IDs: 1:105 liquid atom IDs: 106:210 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 = 18488.94242 Pressure trial 2: scale=1.01 Pressure = -2018.54707 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 = 44942.0391 Pressure trial 2: scale=1.02 Pressure = 32879.4169 Pressure trial 3: scale=1.03 Pressure = 16414.93553 Pressure trial 4: scale=1.04 Pressure = 6049.96776 Pressure trial 5: scale=1.05 Pressure = -6330.184324 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=1.05 Pressure = 24487.3969 Pressure trial 2: scale=1.06 Pressure = 17444.74412 Pressure trial 3: scale=1.07 Pressure = 7987.52033 Pressure trial 4: scale=1.08 Pressure = 1206.137556 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 1500 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 3 trajectories Wrote phase_pred.csv: {'solid': 2, '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: 1017.1957800000000 5206.7705755457509 500 1 0 1 1000 1 0 1 1500 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1250/1, step_param=1000 Pressure trial 1: scale=1.05 Pressure = 11962.399708 Pressure trial 2: scale=1.06 Pressure = 3092.08126 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1250 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': 2, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1017.1957800000000 5220.1325907943146 500 1 0 1 1000 1 0 1 1250 0 1 1 1500 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 1 Adaptive temp step = 100 1125 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1125/1, step_param=1000 Pressure trial 1: scale=1.05 Pressure = 2304.844655 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1125 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': 3, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1145.8156420000000 4992.0148724842284 500 1 0 1 1000 1 0 1 1125 1 0 1 1250 0 1 1 1500 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1125 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1125/2, step_param=1100 Pressure trial 1: scale=1.05 Pressure = 1075.452046 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1125 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1125/3, step_param=1200 Pressure trial 1: scale=1.05 Pressure = 6552.95569 Pressure trial 2: scale=1.06 Pressure = -2585.676492 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1125 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1125/4, step_param=1300 Pressure trial 1: scale=1.06 Pressure = -6109.723654 Pressure trial 2: scale=1.0550000000000002 Pressure = 44.34712 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1125 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 1250, 1250, 4 Adaptive temp step = 100 1250 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1250/2, step_param=1100 Pressure trial 1: scale=1.06 Pressure = -3527.936635 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: 1250/2 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: {'solid': 6, 'liquid': 2, '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: 1242.0239985280000 4450.8249751361063 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 0.5 1.5 2 1500 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 1 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 K: 2/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1250/3, step_param=1200 Pressure trial 1: scale=1.06 Pressure = -369.821104 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1250 K: 3/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1250/4, step_param=1300 Pressure trial 1: scale=1.06 Pressure = 8578.09394 Pressure trial 2: scale=1.07 Pressure = -2889.387385 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1250 K: 4/4 usable completed; 3 genuinely resolved; no replacement attempts 1375, 1375, 1 Adaptive temp step = 100 1375 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1375/1, step_param=1000 Pressure trial 1: scale=1.08 Pressure = -2350.24285 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1375 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1250, 1250, 4 Adaptive temp step = 100 1250 K: 4/4 usable completed; 3 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 7, 'liquid': 4, 'unresolved': 1} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories === running MPFit === Melting temperature and std error: 1243.7137953599999 4277.0493086330353 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 1.5 2.5 4 1375 0 1 1 1500 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 1375, 1375, 4 Adaptive temp step = 100 1375 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1375/2, step_param=1100 Pressure trial 1: scale=1.08 Pressure = -4007.37477 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1375 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1375/3, step_param=1200 Pressure trial 1: scale=1.08 Pressure = -5996.41241 Pressure trial 2: scale=1.0750000000000002 Pressure = -4714.286586 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1375 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1375/4, step_param=1300 Pressure trial 1: scale=1.0750000000000002 Pressure = -2060.06541 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1375 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 1375, 1375, 4 Adaptive temp step = 100 1375 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': 7, 'liquid': 7, 'unresolved': 1} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories === running MPFit === Melting temperature and std error: 1236.8545723498871 34.633402689534954 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 1.5 2.5 4 1375 0 4 4 1500 0 1 1 current fit 1 1236.8545723498871 34.633402689534954 possibilities: current fit 0 1236.8545723498871 34.633402689534954 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 -4.757856 0.129939 1010.062743 10.901624 421.757213 -0.00000311 down 0.00000000e+00 P1 (1) solid solid solid 9.62639220e-09 0.00000000e+00 Both original halves agree 11100 RESOLVED 1125/1 -4.741098 0.146836 1141.410055 11.194533 -2473.562555 -0.00000249 down 5.38940350e-07 P1 (1) solid solid solid 7.21061527e-08 8.45338220e-07 Both original halves agree 11100 RESOLVED 1125/2 -4.715312 0.143296 1113.893560 11.385158 -3484.675874 -0.00000002 down 1.26252647e-07 P1 (1) solid solid solid 0.00000000e+00 5.77824964e-07 Both original halves agree 11200 RESOLVED 1125/3 -4.749956 0.146214 1136.570910 11.010221 -3033.380195 -0.00000638 down 1.63952206e-07 P1 (1) solid solid solid 2.46574731e-08 3.03246938e-07 Both original halves agree 11300 RESOLVED 1125/4 -4.723353 0.146820 1141.282175 11.433414 -9714.703080 -0.00000393 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 1250/1 -4.650501 0.162955 1266.705795 12.386392 -968.654962 0.00000052 up 2.51070769e-05 P1 (1) liquid liquid liquid 2.26495117e-05 2.00855982e-05 Both original halves agree 51100 RESOLVED 1250/2 -4.662641 0.161151 1252.680770 12.273767 -2625.208425 0.00000010 up 6.64119630e-06 P1 (1) unresolved unresolved unresolved 5.29325097e-06 7.98914163e-06 Motion lies between the solid and liquid cutoffs 81200 CONTINUE +10000 1250/3 -4.676191 0.160650 1248.789430 11.948871 -5434.517688 -0.00000138 down 0.00000000e+00 P1 (1) solid solid solid 8.41915084e-07 0.00000000e+00 Both original halves agree 11300 RESOLVED 1250/4 -4.639447 0.160186 1245.182120 12.344699 5794.497879 0.00000420 up 2.21115569e-05 P1 (1) liquid liquid liquid 2.40682045e-05 2.01549092e-05 Both original halves agree 11400 RESOLVED 1375/1 -4.626777 0.177406 1379.038565 12.672375 -701.697911 -0.00000003 down 2.20409352e-05 P1 (1) liquid liquid liquid 3.15228666e-05 1.25590038e-05 Both original halves agree 51100 RESOLVED 1375/2 -4.613820 0.177121 1376.822535 12.658894 1203.370415 0.00000106 up 2.12427833e-05 P1 (1) liquid liquid liquid 2.25444609e-05 1.99411056e-05 Both original halves agree 11200 RESOLVED 1375/3 -4.607967 0.176699 1373.541310 12.876772 -678.011027 0.00000119 up 1.56997654e-05 P1 (1) liquid liquid liquid 1.96560968e-05 1.17434340e-05 Both original halves agree 21300 RESOLVED 1375/4 -4.610966 0.178415 1386.881560 12.784188 1668.495909 0.00000118 up 1.84054197e-05 P1 (1) liquid liquid liquid 2.20906788e-05 1.47201606e-05 Both original halves agree 21400 RESOLVED 1500/1 -4.591466 0.191357 1487.486655 12.783755 2098.790120 0.00000261 up 4.20073183e-05 P1 (1) liquid liquid liquid 4.89779172e-05 3.50367194e-05 Both original halves agree 11100 RESOLVED 500/1 -4.897991 0.063976 497.306326 9.886825 -112.604853 -0.00000007 down 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 15 trajectories Wrote phase_pred.csv: {'solid': 7, 'liquid': 7, 'unresolved': 1} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/b276599c-8fb4-4e49-a9c7-460e97507203/Li8PbO6/Dir_lammps/cost_table.out Collected 43 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 43 Total wall time = 2:49:02 Total seconds = 10142 Total GPU hours = 2.82 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 1236.8545723498871 STD_LMP = 34.633402689534954 SOLID (PBE present only): lammps_poteng_eV_per_atom = -4.72016258 PBE_energy_eV_per_atom = -4.71441009 N_solid_PBE = 5 SEM_lammps_solid_PBE = 1.44804105e-02 eV/atom SEM_PBE_solid = 1.44137009e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -4.64995127 PBE_energy_eV_per_atom = -4.64283046 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 6.31632918e-03 eV/atom SEM_PBE_liquid = 6.19877220e-03 eV/atom DH_LMP_raw_PBE = 0.07021131 eV/atom DH_LMP_PBE = 0.07021131 eV/atom DH_PBE = 0.07157963 eV/atom STD_DH_LMP_PBE = 1.57980474e-02 eV/atom STD_DH_PBE = 1.56901100e-02 eV/atom COV_DH_PBE_LMP = 2.47551747e-04 (eV/atom)^2 Cp_solid_PBE = 4.99982952e-04 eV/atom/K Cp_liquid_PBE = 4.99982952e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.07157963 eV/atom MT_PBE = 1260.95905317 K STD_PBE = 38.77726388 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 1236.8545723498871 STD_LMP = 34.633402689534954 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -4.72016258 R2SCAN_energy_eV_per_atom = -9.01811193 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 1.44804105e-02 eV/atom SEM_R2SCAN_solid = 1.72019748e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -4.64995127 R2SCAN_energy_eV_per_atom = -8.93217958 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 6.31632918e-03 eV/atom SEM_R2SCAN_liquid = 7.78805808e-03 eV/atom DH_LMP_raw_R2SCAN = 0.07021131 eV/atom DH_LMP_R2SCAN = 0.07021131 eV/atom DH_R2SCAN = 0.08593235 eV/atom STD_DH_LMP_R2SCAN = 1.57980474e-02 eV/atom STD_DH_R2SCAN = 1.88828437e-02 eV/atom COV_DH_R2SCAN_LMP = 2.97766407e-04 (eV/atom)^2 Cp_solid_R2SCAN = 4.99982952e-04 eV/atom/K Cp_liquid_R2SCAN = 4.99982952e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 100.00 K DH_raw_R2SCAN = 0.08593235 eV/atom MT_R2SCAN = 1513.79910208 K STD_R2SCAN = 47.69495463 K === DFT corrections end ===