======================================================================================================= 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: 6.9157179783989999 6.9157179783989999 0.0000000000000000 9.2209573045319999 -9.2209573045319999 0.0000000000000000 2.3052393261330000 -2.3052393261330000 -9.2209573045319999 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.780 13.040 9.780 70.529 90.000 90.000 In UNIT-cell, number of atoms: 8 8 16 total: 32 Inverse Matrix is: 7.2299073149271309E-002 5.4224304861953482E-002 0.0000000000000000 7.2299073149271309E-002 -5.4224304861953482E-002 0.0000000000000000 0.0000000000000000 2.7112152430976741E-002 -0.10844860972390696 In SUPER-cell, number of atoms: 24 24 48 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/86467b56-cd49-4d6b-ba8f-15266b59567b/Zr8Nb8C16/Dir_lammps ['Zr', 'Nb', 'C'] elements: ['Zr', 'Nb', 'C'] counts: [24, 24, 48] solid atom IDs: 1:96 liquid atom IDs: 97:192 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 = -9648.4776 Pressure trial 2: scale=0.995 Pressure = 20669.0178 Pressure trial 3: scale=0.9974999999999999 Pressure = 5249.371847 Pressure trial 4: scale=0.9999999999999999 Pressure = -9648.43712 Pressure trial 5: scale=0.9987499999999999 Pressure = -2260.67147 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=0.9987499999999999 Pressure = 18591.85546 Pressure trial 2: scale=1.0087499999999998 Pressure = -39686.6465 Pressure trial 3: scale=1.00375 Pressure = -12044.68914 Pressure trial 4: scale=0.9987499999999999 Pressure = 18591.77143 Pressure trial 5: scale=1.00125 Pressure = 2636.804935 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=1.00125 Pressure = 26497.9863 Pressure trial 2: scale=1.01125 Pressure = -32940.7404 Pressure trial 3: scale=1.00625 Pressure = -2342.492059 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=1.00625 Pressure = 99482.2395 Pressure trial 2: scale=1.01625 Pressure = 42992.46927 Pressure trial 3: scale=1.02625 Pressure = 10414.69032 Pressure trial 4: scale=1.0362500000000001 Pressure = -34726.3781 Pressure trial 5: scale=1.0312500000000002 Pressure = 4603.581777 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 6609.3169177631744 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=1.0312500000000002 Pressure = 31290.8632 Pressure trial 2: scale=1.0412500000000002 Pressure = 3756.04936 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 9728.4159646954595 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=1.0412500000000002 Pressure = 32643.3017 Pressure trial 2: scale=1.0512500000000002 Pressure = -1033.52284 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 3600 K: confirmed liquid. Fitting before further MD. 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 FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 2891.4451080000003 14289.393324758732 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/1, step_param=1000 Pressure trial 1: scale=1.0412500000000002 Pressure = 29785.1549 Pressure trial 2: scale=1.0512500000000002 Pressure = -15463.17772 Pressure trial 3: scale=1.0462500000000003 Pressure = 3056.02641 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 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 === running MPFit === Melting temperature and std error: 3278.7642790000000 13728.957365344068 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/2, step_param=1100 Pressure trial 1: scale=1.0462500000000003 Pressure = 7836.70851 Pressure trial 2: scale=1.0562500000000004 Pressure = -19868.35081 Pressure trial 3: scale=1.0512500000000005 Pressure = -8300.50963 Pressure trial 4: scale=1.0462500000000006 Pressure = 3232.27458 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/3, step_param=1200 Pressure trial 1: scale=1.0462500000000006 Pressure = -5880.403631 Pressure trial 2: scale=1.0412500000000007 Pressure = 20261.6031 Pressure trial 3: scale=1.0437500000000006 Pressure = 14501.782 Pressure trial 4: scale=1.0462500000000006 Pressure = 2958.82417 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/4, step_param=1300 Pressure trial 1: scale=1.0462500000000006 Pressure = 8541.06203 Pressure trial 2: scale=1.0562500000000006 Pressure = -21143.90949 Pressure trial 3: scale=1.0512500000000007 Pressure = -2960.832453 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 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=1.0512500000000002 Pressure = -3509.53234 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=1.0512500000000002 Pressure = 11085.647823 Pressure trial 2: scale=1.0612500000000002 Pressure = -24234.04967 Pressure trial 3: scale=1.0562500000000004 Pressure = -3347.91557 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/4, step_param=1300 Pressure trial 1: scale=1.0562500000000004 Pressure = -472.38739 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 3} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3580.9031413758421 10256.157867734159 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 1 3 4 === 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=1.0562500000000004 Pressure = 4721.81321 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 14 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3579.7819168637184 10823.696187132273 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 1 3 4 4000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 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=1.0562500000000004 Pressure = 849.24312 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=1.0562500000000004 Pressure = 11113.39496 Pressure trial 2: scale=1.0662500000000004 Pressure = -24541.827705 Pressure trial 3: scale=1.0612500000000005 Pressure = -165.63487 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=1.0612500000000005 Pressure = 7461.01467 Pressure trial 2: scale=1.0712500000000005 Pressure = -16232.295575 Pressure trial 3: scale=1.0662500000000006 Pressure = -29041.88209 Pressure trial 4: scale=1.0612500000000007 Pressure = -9199.66119 Pressure trial 5: scale=1.0562500000000008 Pressure = 11892.8322 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 4000, 4000, 4 Adaptive temp step = 100 4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 17 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3519.5869701722008 111.29059657898674 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 1 3 4 4000 0 4 4 current fit 1 3519.5869701722008 111.29059657898674 possibilities: current fit 0 3519.5869701722008 111.29059657898674 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 -9.812752 0.129701 1008.662747 12.505585 -138.599131 -0.00000089 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -9.741529 0.192391 1496.196680 12.678152 -1407.467558 0.00000014 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -9.611494 0.255201 1984.655800 12.838697 25098.133550 -0.00001910 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/1 -9.501368 0.367535 2858.259230 13.270988 -7036.340849 -0.00004446 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 3200/1 -9.267138 0.415193 3228.887830 14.113231 -37349.805000 -0.00004220 down 0.00000000e+00 P1 (1) solid solid solid 6.94186690e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 3200/2 -9.254802 0.415705 3232.868875 14.087532 -32189.764750 -0.00003368 down 0.00000000e+00 P1 (1) solid solid solid 2.26478803e-07 0.00000000e+00 Both original halves agree 11200 RESOLVED 3200/3 -9.284453 0.419515 3262.498610 14.001059 -26695.978750 -0.00003941 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 3200/4 -9.390011 0.418081 3251.350220 13.605610 -15963.234499 -0.00004954 down 0.00000000e+00 P1 (1) solid solid solid 2.56584106e-07 0.00000000e+00 Both original halves agree 11400 RESOLVED 3600/1 -8.641476 0.462340 3595.545705 15.533531 -324.254890 0.00002070 up 6.38625884e-05 P1 (1) liquid liquid liquid 4.54381652e-05 8.15743849e-05 Both original halves agree 21100 RESOLVED 3600/2 -9.217171 0.471618 3667.697225 14.026137 -11521.772750 -0.00001752 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21200 RESOLVED 3600/3 -8.617724 0.463336 3603.294170 15.886216 -9643.158595 0.00002357 up 5.62160697e-05 P1 (1) liquid liquid liquid 4.47020253e-05 6.77301141e-05 Both original halves agree 21300 RESOLVED 3600/4 -8.650500 0.463716 3606.243060 15.403131 7557.388896 0.00002213 up 6.27048054e-05 P1 (1) liquid liquid liquid 5.64594474e-05 5.91265238e-05 Both original halves agree 21400 RESOLVED 4000/1 -8.558384 0.510076 3966.781460 15.756292 8699.554009 0.00001800 up 5.69887418e-05 P1 (1) liquid liquid liquid 5.54191060e-05 4.78287118e-05 Both original halves agree 11100 RESOLVED 4000/2 -8.556141 0.518105 4029.221750 15.811989 2549.845210 0.00001247 up 1.04370207e-04 P1 (1) liquid liquid liquid 1.30458735e-04 7.51195192e-05 Both original halves agree 11200 RESOLVED 4000/3 -8.575917 0.507527 3946.957145 15.407390 22167.828420 0.00003684 up 1.06884811e-04 P1 (1) liquid liquid liquid 6.52884756e-05 1.29861826e-04 Both original halves agree 11300 RESOLVED 4000/4 -8.539987 0.503398 3914.848620 15.744770 7501.412986 0.00002429 up 7.83558340e-05 P1 (1) liquid liquid liquid 6.44558158e-05 8.85377915e-05 Both original halves agree 11400 RESOLVED 500/1 -9.877393 0.063676 495.199161 12.358276 1154.047700 0.00000013 up 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 17 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/86467b56-cd49-4d6b-ba8f-15266b59567b/Zr8Nb8C16/Dir_lammps/cost_table.out Collected 68 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 68 Total wall time = 2:57:47 Total seconds = 10667 Total GPU hours = 2.96 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3519.586970172201 STD_LMP = 111.29059657898674 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.32342646 PBE_energy_eV_per_atom = -9.44975468 N_solid_PBE = 5 SEM_lammps_solid_PBE = 2.87530167e-02 eV/atom SEM_PBE_solid = 2.68138818e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.64342465 PBE_energy_eV_per_atom = -8.80138125 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 5.05857735e-03 eV/atom SEM_PBE_liquid = 6.28203881e-03 eV/atom DH_LMP_raw_PBE = 0.68000181 eV/atom DH_LMP_PBE = 0.68000181 eV/atom DH_PBE = 0.64837343 eV/atom STD_DH_LMP_PBE = 2.91946086e-02 eV/atom STD_DH_PBE = 2.75399395e-02 eV/atom COV_DH_PBE_LMP = 7.94703236e-04 (eV/atom)^2 Cp_solid_PBE = 2.58528320e-04 eV/atom/K Cp_liquid_PBE = 2.58528320e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.64837343 eV/atom MT_PBE = 3355.88326642 K STD_PBE = 108.34406829 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3519.586970172201 STD_LMP = 111.29059657898674 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.32342646 R2SCAN_energy_eV_per_atom = -17.12169376 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 2.87530167e-02 eV/atom SEM_R2SCAN_solid = 2.92932170e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.64342465 R2SCAN_energy_eV_per_atom = -16.41732884 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 5.05857735e-03 eV/atom SEM_R2SCAN_liquid = 6.05328260e-03 eV/atom DH_LMP_raw_R2SCAN = 0.68000181 eV/atom DH_LMP_R2SCAN = 0.68000181 eV/atom DH_R2SCAN = 0.70436492 eV/atom STD_DH_LMP_R2SCAN = 2.91946086e-02 eV/atom STD_DH_R2SCAN = 2.99121179e-02 eV/atom COV_DH_R2SCAN_LMP = 8.62784864e-04 (eV/atom)^2 Cp_solid_R2SCAN = 2.58528320e-04 eV/atom/K Cp_liquid_R2SCAN = 2.58528320e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 320.00 K DH_raw_R2SCAN = 0.70436492 eV/atom MT_R2SCAN = 3645.68678326 K STD_R2SCAN = 117.78769244 K === DFT corrections end ===