======================================================================================================= 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 -12.567485200008001 0.0000000000000000 12.567485200008001 0.0000000000000000 12.567485200008001 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.567 12.567 12.567 90.000 90.000 90.000 In UNIT-cell, number of atoms: 4 4 total: 8 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 7.9570413975849630E-002 0.0000000000000000 7.9570413975849630E-002 -0.0000000000000000 -7.9570413975849630E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 32 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/4740a651-e0e1-4bbd-89dd-1c3cbab1d0b2/K4Cl4/Dir_lammps ['K', 'Cl'] elements: ['K', 'Cl'] counts: [32, 32] 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 = 15302.3879 Pressure trial 2: scale=1.01 Pressure = 10637.63851 Pressure trial 3: scale=1.02 Pressure = 6495.53676 Pressure trial 4: scale=1.03 Pressure = 2828.018782 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=1.03 Pressure = 13337.67036 Pressure trial 2: scale=1.04 Pressure = 10276.99358 Pressure trial 3: scale=1.05 Pressure = 7410.28475 Pressure trial 4: scale=1.06 Pressure = 5185.66766 Pressure trial 5: scale=1.07 Pressure = 3416.293174 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=1.07 Pressure = 9462.96394 Pressure trial 2: scale=1.08 Pressure = 8221.36655 Pressure trial 3: scale=1.09 Pressure = 6186.60942 Pressure trial 4: scale=1.1 Pressure = 4905.6581 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 5210.3435557299026 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=1.07 Pressure = 7881.09994 Pressure trial 2: scale=1.08 Pressure = 6621.74047 Pressure trial 3: scale=1.09 Pressure = 4983.50496 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 5201.3076971997689 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=1.07 Pressure = 4918.44661 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 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': 2, 'liquid': 3} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1017.1957800000000 5213.0804121608808 500 1 0 1 1000 1 0 1 1125 0 1 1 1250 0 1 1 1500 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/2, step_param=1100 Pressure trial 1: scale=1.07 Pressure = 5183.02902 Pressure trial 2: scale=1.08 Pressure = 3316.51097 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/3, step_param=1200 Pressure trial 1: scale=1.08 Pressure = 1568.901678 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/4, step_param=1300 Pressure trial 1: scale=1.08 Pressure = 2525.238764 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 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=1.07 Pressure = 4928.58518 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1125 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1125/3, step_param=1200 Pressure trial 1: scale=1.07 Pressure = 6134.00269 Pressure trial 2: scale=1.08 Pressure = 3799.1691 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1125 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1125/4, step_param=1300 Pressure trial 1: scale=1.08 Pressure = 3961.79323 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1125 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 11 trajectories Wrote phase_pred.csv: {'solid': 3, 'liquid': 8} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1001.1799800000000 2185.3559959760323 500 1 0 1 1000 2 2 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K 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=1.03 Pressure = 10888.02125 Pressure trial 2: scale=1.04 Pressure = 7746.52008 Pressure trial 3: scale=1.05 Pressure = 5149.62815 Pressure trial 4: scale=1.06 Pressure = 3288.41935 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 750, 750, 1 Adaptive temp step = 100 750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 4, 'liquid': 8} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 922.28170870373219 171.04996347486457 500 1 0 1 750 1 0 1 1000 2 2 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 875.00000000000000 K 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=1.06 Pressure = 3834.73797 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 875, 875, 1 Adaptive temp step = 100 875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'solid': 5, 'liquid': 8} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 975.96910802051843 76.890814020668856 500 1 0 1 750 1 0 1 875 1 0 1 1000 2 2 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 === Find next job to run = === next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 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=1.0Pressure = 4325.20447 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 875/3, step_param=1200 Pressure trial 1: scale=1.06 Pressure = 4256.76864 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 875/4, step_param=1300 Pressure trial 1: scale=1.06 Pressure = 3535.494613 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 875, 875, 4 Adaptive temp step = 100 875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 16 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 8} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 999.31230249811779 34.577610278387127 500 1 0 1 750 1 0 1 875 4 0 4 1000 2 2 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 current fit 1 999.31230249811779 34.577610278387127 possibilities: current fit 0 999.31230249811779 34.577610278387127 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 -3.232820 0.128167 999.351306 41.002238 -1767.709765 0.00000033 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1000/2 -3.145201 0.129315 1008.300648 48.878443 -216.606102 0.00000145 up 7.24776785e-05 P1 (1) liquid liquid liquid 7.65106326e-05 6.11761276e-05 Both original halves agree 31200 RESOLVED 1000/3 -3.157221 0.129767 1011.826415 46.398395 389.659422 0.00000386 up 8.37126690e-05 P1 (1) liquid liquid liquid 8.56679148e-05 7.00090277e-05 Both original halves agree 21300 RESOLVED 1000/4 -3.210755 0.128055 998.478780 41.680935 -385.229087 -0.00000034 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 1125/1 -3.144613 0.141527 1103.521379 44.651220 2329.050031 0.00000505 up 9.47965484e-05 P1 (1) liquid liquid liquid 1.01718304e-04 8.78747924e-05 Both original halves agree 11100 RESOLVED 1125/2 -3.142622 0.142734 1112.932920 44.078704 2659.258086 0.00000679 up 9.80059973e-05 P1 (1) liquid liquid liquid 8.01961658e-05 1.05808076e-04 Both original halves agree 11200 RESOLVED 1125/3 -3.141273 0.142565 1111.618530 45.251657 1708.556822 0.00000514 up 9.64754362e-05 P1 (1) liquid liquid liquid 7.70268758e-05 1.15923997e-04 Both original halves agree 11300 RESOLVED 1125/4 -3.149551 0.143175 1116.373120 45.031390 2260.524304 0.00000297 up 6.75331673e-05 P1 (1) liquid liquid liquid 7.87776056e-05 5.62887289e-05 Both original halves agree 11400 RESOLVED 1250/1 -3.121596 0.158520 1236.021100 46.139350 2671.657876 0.00000251 up 1.04452303e-04 P1 (1) liquid liquid liquid 1.05910782e-04 1.02993825e-04 Both original halves agree 11100 RESOLVED 1500/1 -3.085622 0.188600 1470.560330 47.803421 3512.469606 0.00000334 up 1.77043569e-04 P1 (1) liquid liquid liquid 1.24598886e-04 1.77839381e-04 Both original halves agree 11100 RESOLVED 500/1 -3.343311 0.064221 500.745463 35.786420 -653.720078 -0.00000008 down 3.40762451e-07 P1 (1) solid solid solid 7.47543027e-08 5.08413362e-07 Both original halves agree 11100 RESOLVED 750/1 -3.315148 0.096268 750.629680 37.123147 -1696.480931 -0.00000346 down 1.39145272e-07 P1 (1) solid solid solid 0.00000000e+00 3.72516561e-07 Both original halves agree 11100 RESOLVED 875/1 -3.277520 0.113581 885.616610 38.626842 -1483.756699 -0.00000091 down 7.78245814e-08 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 875/2 -3.256354 0.111980 873.139220 40.090893 -2352.103758 -0.00000045 down 1.42726821e-07 P1 (1) solid solid solid 0.00000000e+00 2.91101133e-07 Both original halves agree 11200 RESOLVED 875/3 -3.279826 0.112988 880.995110 39.356585 -4511.636410 -0.00000435 down 0.00000000e+00 P1 (1) solid solid solid 5.16758857e-07 0.00000000e+00 Both original halves agree 11300 RESOLVED 875/4 -3.272282 0.110630 862.612988 39.564368 -4123.132295 -0.00000431 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 16 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 8} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/4740a651-e0e1-4bbd-89dd-1c3cbab1d0b2/K4Cl4/Dir_lammps/cost_table.out Collected 49 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 49 Total wall time = 1:54:41 Total seconds = 6881 Total GPU hours = 1.91 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 12 MT_LMP = 999.3123024981178 STD_LMP = 34.57761027838713 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.25625923 PBE_energy_eV_per_atom = -3.22495751 N_solid_PBE = 6 SEM_lammps_solid_PBE = 1.18560854e-02 eV/atom SEM_PBE_solid = 1.17860249e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.14169768 PBE_energy_eV_per_atom = -3.11131203 N_liquid_PBE = 6 SEM_lammps_liquid_PBE = 3.39799348e-03 eV/atom SEM_PBE_liquid = 4.60765533e-03 eV/atom DH_LMP_raw_PBE = 0.11456155 eV/atom DH_LMP_PBE = 0.11456155 eV/atom DH_PBE = 0.11364548 eV/atom STD_DH_LMP_PBE = 1.23334148e-02 eV/atom STD_DH_PBE = 1.26546778e-02 eV/atom COV_DH_PBE_LMP = 1.55121025e-04 (eV/atom)^2 Cp_solid_PBE = 3.90597344e-04 eV/atom/K Cp_liquid_PBE = 6.89631250e-05 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 166.67 K DH_raw_PBE = 0.11364548 eV/atom MT_PBE = 991.32148702 K STD_PBE = 36.52471078 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 999.3123024981178 STD_LMP = 34.57761027838713 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.25625923 R2SCAN_energy_eV_per_atom = -8.03348906 N_solid_R2SCAN = 6 SEM_lammps_solid_R2SCAN = 1.18560854e-02 eV/atom SEM_R2SCAN_solid = 1.30526327e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.14169768 R2SCAN_energy_eV_per_atom = -7.90889042 N_liquid_R2SCAN = 6 SEM_lammps_liquid_R2SCAN = 3.39799348e-03 eV/atom SEM_R2SCAN_liquid = 4.25813596e-03 eV/atom DH_LMP_raw_R2SCAN = 0.11456155 eV/atom DH_LMP_R2SCAN = 0.11456155 eV/atom DH_R2SCAN = 0.12459864 eV/atom STD_DH_LMP_R2SCAN = 1.23334148e-02 eV/atom STD_DH_R2SCAN = 1.37296374e-02 eV/atom COV_DH_R2SCAN_LMP = 1.68844471e-04 (eV/atom)^2 Cp_solid_R2SCAN = 3.90597344e-04 eV/atom/K Cp_liquid_R2SCAN = 6.89631250e-05 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 166.67 K DH_raw_R2SCAN = 0.12459864 eV/atom MT_R2SCAN = 1086.86512980 K STD_R2SCAN = 38.76572651 K === DFT corrections end ===