======================================================================================================= 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: 5.4719106000000002 7.7384478599999991 6.3184161599999999 2.7359553000000001 -7.7384478599999991 7.8980202000000004 10.031836100000000 -2.5794826199999998 -4.7388121200000004 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.391 11.391 11.391 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 3.8765474735865051E-002 1.3844812405666091E-002 7.4761986990596871E-002 6.2654487517408292E-002 -6.0696534782489278E-002 -1.7621574614271086E-002 4.7959851861087761E-002 6.2347807419414099E-002 -4.3163866674978991E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/2d285adc-8c0e-4be6-8243-cb882506fcb0/TaC/Dir_lammps ['Ta', 'C'] elements: ['Ta', 'C'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 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 = -13751.67282 Pressure trial 2: scale=0.995 Pressure = 24197.5958 Pressure trial 3: scale=0.9974999999999999 Pressure = 4968.23957 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=0.9974999999999999 Pressure = 31689.1564 Pressure trial 2: scale=1.0074999999999998 Pressure = -46556.9848 Pressure trial 3: scale=1.0025 Pressure = -8346.02943 Pressure trial 4: scale=0.9974999999999999 Pressure = 31691.1366 Pressure trial 5: scale=0.9999999999999999 Pressure = 12067.07239 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=0.9999999999999999 Pressure = 45547.6691 Pressure trial 2: scale=1.0099999999999998 Pressure = -20637.10505 Pressure trial 3: scale=1.005 Pressure = 6031.27893 Pressure trial 4: scale=1.0074999999999998 Pressure = -11057.6452 Pressure trial 5: scale=1.0062499999999999 Pressure = -652.88632 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=1.0062499999999999 Pressure = 113677.7001 Pressure trial 2: scale=1.0162499999999999 Pressure = 53575.5619 Pressure trial 3: scale=1.0262499999999999 Pressure = -13321.83739 Pressure trial 4: scale=1.02125 Pressure = 3671.23725 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 6630.9573062146364 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=1.02125 Pressure = 85360.1376 Pressure trial 2: scale=1.03125 Pressure = 40638.2424 Pressure trial 3: scale=1.04125 Pressure = -12780.829088 Pressure trial 4: scale=1.0362500000000001 Pressure = -755.872362 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 9729.7089788351732 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=1000 Pressure trial 1: scale=1.0362500000000001 Pressure = 55443.6052 Pressure trial 2: scale=1.0462500000000001 Pressure = -12236.34166 Pressure trial 3: scale=1.0412500000000002 Pressure = 24348.0156 Pressure trial 4: scale=1.0437500000000002 Pressure = 12189.09721 Pressure trial 5: scale=1.0462500000000001 Pressure = -2453.09974 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 12767.404525918062 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=1000 Pressure trial 1: scale=1.0462500000000001 Pressure = 44969.9237 Pressure trial 2: scale=1.0562500000000001 Pressure = -2841.752313 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 17755.348521805729 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=1000 Pressure trial 1: scale=1.0562500000000001 Pressure = -12200.731003 Pressure trial 2: scale=1.0512500000000002 Pressure = 12587.48427 Pressure trial 3: scale=1.0537500000000002 Pressure = 169.88185 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 17701.810052440684 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=1100 Pressure trial 1: scale=1.0462500000000001 Pressure = 11992.21261 Pressure trial 2: scale=1.0562500000000001 Pressure = -32821.4853 Pressure trial 3: scale=1.0512500000000002 Pressure = -12883.05836 Pressure trial 4: scale=1.0462500000000003 Pressure = 1325.53334 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=1200 Pressure trial 1: scale=1.0462500000000003 Pressure = -441.64351 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/4, step_param=1300 Pressure trial 1: scale=1.0462500000000003 Pressure = 15406.29765 Pressure trial 2: scale=1.0562500000000004 Pressure = -22550.03141 Pressure trial 3: scale=1.0512500000000005 Pressure = -11613.57733 Pressure trial 4: scale=1.0462500000000006 Pressure = -519.96592 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 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=1100 Pressure trial 1: scale=1.0537500000000002 Pressure = 2770.243706 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=1200 Pressure trial 1: scale=1.0537500000000002 Pressure = -5851.634472 Pressure trial 2: scale=1.0487500000000003 Pressure = 10313.28746 Pressure trial 3: scale=1.0512500000000002 Pressure = 14764.1566 Pressure trial 4: scale=1.0537500000000002 Pressure = -1186.99006 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=1300 Pressure trial 1: scale=1.0537500000000002 Pressure = 4609.1779 Production: at most 8 blocks of 10000 steps, including the first Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3797.2234656876094 105.58323539533049 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 0 4 4 4400 0 1 1 current fit 1 3797.2234656876094 105.58323539533049 possibilities: current fit 0 3797.2234656876094 105.58323539533049 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 -10.986005 0.126731 984.165163 11.516235 -627.740684 0.00000027 up 9.63278884e-09 Cm (8) solid solid solid 1.62290766e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -10.917262 0.191271 1485.361350 11.661968 -3065.388185 0.00000152 up 1.39375818e-09 P-1 (2) solid solid solid 0.00000000e+00 2.84023071e-08 Both original halves agree 11100 RESOLVED 2000/1 -10.819365 0.258453 2007.082385 11.698957 35313.415700 -0.00000681 down 1.18060939e-07 P1 (1) solid solid solid 1.63802003e-08 1.94459327e-07 Both original halves agree 11100 RESOLVED 2800/1 -10.693547 0.363152 2820.149350 11.945556 32442.957416 -0.00003609 down 7.61113181e-08 P1 (1) solid solid solid 1.62893616e-07 0.00000000e+00 Both original halves agree 11100 RESOLVED 3600/1 -10.583646 0.461742 3585.770320 12.217672 28475.581300 -0.00002761 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 3.07905207e-09 Both original halves agree 21100 RESOLVED 3600/2 -10.304545 0.474015 3681.085190 13.045671 -19814.385905 -0.00002144 down 1.01651205e-06 P1 (1) solid solid solid 1.49024576e-07 1.88399952e-06 Both original halves agree 11200 RESOLVED 3600/3 -10.308199 0.471561 3662.028940 13.127787 -35871.053550 -0.00002631 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 3600/4 -10.354286 0.471947 3665.022660 12.974963 -28199.012105 -0.00003119 down 1.56758382e-07 P1 (1) solid solid solid 7.98860279e-08 2.33630736e-07 Both original halves agree 11400 RESOLVED 4000/1 -9.652043 0.509158 3953.995195 14.544880 -4298.939994 0.00002894 up 5.79613308e-05 P1 (1) liquid liquid liquid 5.32231248e-05 6.26995367e-05 Both original halves agree 21100 RESOLVED 4000/2 -9.702554 0.517433 4018.254810 14.185980 11771.677553 0.00002135 up 7.10450910e-05 P1 (1) liquid liquid liquid 5.37928570e-05 8.82973251e-05 Both original halves agree 21200 RESOLVED 4000/3 -9.667766 0.516443 4010.564765 14.519232 -5312.823436 0.00001699 up 8.13835372e-05 P1 (1) liquid liquid liquid 6.73501157e-05 9.54169588e-05 Both original halves agree 31300 RESOLVED 4000/4 -9.657270 0.508606 3949.705695 14.567297 -2205.630033 0.00002388 up 9.28776360e-05 P1 (1) liquid liquid liquid 8.96080268e-05 9.61472452e-05 Both original halves agree 21400 RESOLVED 4400/1 -9.613267 0.566303 4397.771645 14.450566 14206.777345 0.00004290 up 8.70285569e-05 P1 (1) liquid liquid liquid 8.01604974e-05 9.38966165e-05 Both original halves agree 11100 RESOLVED 500/1 -11.054001 0.064535 501.165538 11.379655 1185.651089 -0.00000008 down 2.72074838e-09 P1 (1) solid solid solid 5.65840385e-09 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/2d285adc-8c0e-4be6-8243-cb882506fcb0/TaC/Dir_lammps/cost_table.out Collected 60 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 60 Total wall time = 2:26:44 Total seconds = 8804 Total GPU hours = 2.45 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3797.2234656876094 STD_LMP = 105.58323539533049 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.40151297 PBE_energy_eV_per_atom = -10.45850766 N_solid_PBE = 4 SEM_lammps_solid_PBE = 6.22880481e-02 eV/atom SEM_PBE_solid = 6.26750374e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.66375502 PBE_energy_eV_per_atom = -9.75381650 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 1.51862714e-02 eV/atom SEM_PBE_liquid = 1.59570498e-02 eV/atom DH_LMP_raw_PBE = 0.73775795 eV/atom DH_LMP_PBE = 0.73775795 eV/atom DH_PBE = 0.70469116 eV/atom STD_DH_LMP_PBE = 6.41125867e-02 eV/atom STD_DH_PBE = 6.46744753e-02 eV/atom COV_DH_PBE_LMP = 4.14035405e-03 (eV/atom)^2 DH_raw_PBE = 0.70469116 eV/atom MT_PBE = 3627.02942487 K STD_PBE = 103.88439830 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3797.2234656876094 STD_LMP = 105.58323539533049 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.40151297 R2SCAN_energy_eV_per_atom = -29.26289664 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 6.22880481e-02 eV/atom SEM_R2SCAN_solid = 6.71147847e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.66375502 R2SCAN_energy_eV_per_atom = -28.51116673 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 1.51862714e-02 eV/atom SEM_R2SCAN_liquid = 1.74954284e-02 eV/atom DH_LMP_raw_R2SCAN = 0.73775795 eV/atom DH_LMP_R2SCAN = 0.73775795 eV/atom DH_R2SCAN = 0.75172991 eV/atom STD_DH_LMP_R2SCAN = 6.41125867e-02 eV/atom STD_DH_R2SCAN = 6.93576552e-02 eV/atom COV_DH_R2SCAN_LMP = 4.43901974e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.75172991 eV/atom MT_R2SCAN = 3869.13678210 K STD_R2SCAN = 111.44078996 K === DFT corrections end ===