======================================================================================================= 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: -7.5277811600000000 1.1893330000000001E-002 8.5722606199999998 -1.1994500000000130E-002 13.002345590000001 0.0000000000000000 -7.5277811600000000 1.1893330000000001E-002 -8.5722606199999998 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.408 13.002 11.408 89.905 97.424 89.905 In UNIT-cell, number of atoms: 2 6 total: 8 Inverse Matrix is: -6.6420731169546623E-002 1.2151094880115455E-004 -6.6420731169546623E-002 -6.1272287719060347E-005 7.6909312288405002E-002 -6.1272287719060347E-005 5.8327671330179430E-002 0.0000000000000000 -5.8327671330179430E-002 In SUPER-cell, number of atoms: 16 48 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/05e6a0f0-e7b8-4b97-8381-e438b8cd1a24/U2Cl6/Dir_lammps ['U', 'Cl'] elements: ['U', 'Cl'] counts: [16, 48] 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 = 6491.03982 Pressure trial 2: scale=1.01 Pressure = -1007.074883 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 = 24595.67219 Pressure trial 2: scale=1.02 Pressure = 18302.14239 Pressure trial 3: scale=1.03 Pressure = 12038.71274 Pressure trial 4: scale=1.04 Pressure = 7122.37953 Pressure trial 5: scale=1.05 Pressure = 2935.63198 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 1000 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 2 trajectories Wrote phase_pred.csv: {'liquid': 1, 'solid': 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: 511.99808600000000 3501.2933592935897 500 1 0 1 1000 0 1 1 === Find next job to run === 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=1.01 Pressure = 14634.71435 Pressure trial 2: scale=1.02 Pressure = 8933.31659 Pressure trial 3: scale=1.03 Pressure = 4992.986842 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 Wrote summary.csv and summary.out for 3 trajectories Wrote phase_pred.csv: {'liquid': 1, 'solid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 762.45089599999994 3476.4751819990170 500 1 0 1 750 1 0 1 1000 0 1 1 === Find next job to run === 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=1.03 Pressure = 8580.17338 Pressure trial 2: scale=1.04 Pressure = 5479.49521 Pressure trial 3: scale=1.05 Pressure = 3346.77135 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'liquid': 2, 'solid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 762.45089599999994 3490.7535597154779 500 1 0 1 750 1 0 1 875 0 1 1 1000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 750, 750, 4 Adaptive temp step = 100 750 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 750/2, step_param=1100 Pressure trial 1: scale=1.03 Pressure = 5428.3907 Pressure trial 2: scale=1.04 Pressure = 1597.284181 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 750 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 750/3, step_param=1200 Pressure trial 1: scale=1.04 Pressure = 2437.26733 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 750 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 750/4, step_param=1300 Pressure trial 1: scale=1.04 Pressure = -14.64755 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 750 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 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=1.05 Pressure = 1848.13106 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 875/3, step_param=1200 Pressure trial 1: scale=1.05 Pressure = 1857.459412 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 875/4, step_param=1300 Pressure trial 1: scale=1.05 Pressure = 2610.45116 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 10 trajectories Wrote phase_pred.csv: {'liquid': 5, 'solid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 811.81891055164920 34.214742762054840 500 1 0 1 750 4 0 4 875 0 4 4 1000 0 1 1 current fit 1 811.81891055164920 34.214742762054840 possibilities: current fit 0 811.81891055164920 34.214742762054840 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 -5.663882 0.127112 991.124292 41.483061 1232.627423 0.00000066 up 2.49784066e-05 P1 (1) liquid liquid liquid 1.41368064e-05 3.58200068e-05 Both original halves agree 21100 RESOLVED 500/1 -5.819362 0.064726 504.682955 26.904974 127.117907 0.00000006 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 750/1 -5.710377 0.095073 741.307035 39.215429 715.937943 0.00000028 up 1.21945592e-06 P1 (1) solid solid solid 2.03791656e-06 4.00995282e-07 Both original halves agree 51100 RESOLVED 750/2 -5.723450 0.095430 744.090909 41.277496 1133.168407 -0.00000009 down 7.25923647e-07 P1 (1) solid solid solid 5.80564029e-07 8.71283266e-07 Both original halves agree 71200 RESOLVED 750/3 -5.733140 0.096070 749.079569 33.135689 1571.647870 0.00000041 up 4.28598997e-07 P1 (1) solid solid solid 8.26222614e-07 0.00000000e+00 Both original halves agree 11300 RESOLVED 750/4 -5.710051 0.096610 753.288757 42.199964 1061.881716 0.00000018 up 1.09269515e-06 P1 (1) solid solid solid 1.30933335e-06 8.76056952e-07 Both original halves agree 61400 RESOLVED 875/1 -5.679234 0.112570 877.734696 41.056911 -69.557440 0.00000081 up 1.20510642e-05 P1 (1) liquid liquid liquid 1.08401300e-05 1.32619985e-05 Both original halves agree 31100 RESOLVED 875/2 -5.682448 0.112817 879.666100 40.294468 -277.784170 0.00000083 up 1.24976806e-05 P1 (1) liquid liquid liquid 1.24841836e-05 1.25111776e-05 Both original halves agree 21200 RESOLVED 875/3 -5.703151 0.110970 865.258932 35.511026 2246.611614 -0.00000153 down 1.36738406e-05 P1 (1) liquid liquid liquid 1.15231975e-05 1.33076757e-05 Both original halves agree 11300 RESOLVED 875/4 -5.693158 0.111132 866.523272 35.773596 3285.740964 0.00000300 up 1.18950226e-05 P1 (1) liquid liquid liquid 1.36062044e-05 1.01838407e-05 Both original halves agree 11400 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 10 trajectories Wrote phase_pred.csv: {'liquid': 5, 'solid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/05e6a0f0-e7b8-4b97-8381-e438b8cd1a24/U2Cl6/Dir_lammps/cost_table.out Collected 30 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 10 Total log files (incl. subruns) = 30 Total wall time = 3:15:56 Total seconds = 11756 Total GPU hours = 3.27 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 811.8189105516492 STD_LMP = 34.21474276205484 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.71597646 PBE_energy_eV_per_atom = -5.42308904 N_solid_PBE = 4 SEM_lammps_solid_PBE = 4.60413234e-03 eV/atom SEM_PBE_solid = 6.65355905e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.68566449 PBE_energy_eV_per_atom = -5.39311254 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 6.13905653e-03 eV/atom SEM_PBE_liquid = 8.20036583e-03 eV/atom DH_LMP_raw_PBE = 0.03031197 eV/atom DH_LMP_PBE = 0.03031197 eV/atom DH_PBE = 0.02997650 eV/atom STD_DH_LMP_PBE = 7.67372463e-03 eV/atom STD_DH_PBE = 1.05601064e-02 eV/atom COV_DH_PBE_LMP = 7.52384171e-05 (eV/atom)^2 DH_raw_PBE = 0.02997650 eV/atom MT_PBE = 802.83417495 K STD_PBE = 125.30589655 K === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 811.8189105516492 STD_LMP = 34.21474276205484 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 ===