======================================================================================================= 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: -4.4778692716400004 -4.4778692716400004 8.9557385432819991 8.9557385432819991 4.4778692716409996 4.4778692716400004 -8.9557385432819991 8.9557385432810008 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.968 10.968 12.665 106.779 90.000 99.594 In UNIT-cell, number of atoms: 4 12 16 total: 32 Inverse Matrix is: -2.7915062369422910E-002 5.5830124738858268E-002 -4.1872593554142135E-002 -2.7915062369426018E-002 5.5830124738864492E-002 6.9787655923574388E-002 8.3745187108290514E-002 5.5830124738848921E-002 1.3957531184713009E-002 In SUPER-cell, number of atoms: 16 48 64 total: 128 POSCAR_STRCT atoms = 128 Accepted radius = 11 with 128 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/ef4a8139-45a3-48ea-a8b1-f749970666b4/Nb4Ta12C16/Dir_lammps ['Nb', 'Ta', 'C'] elements: ['Nb', 'Ta', 'C'] counts: [16, 48, 64] solid atom IDs: 1:128 liquid atom IDs: 129:256 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 = -13031.9402 Pressure trial 2: scale=0.995 Pressure = 22930.4155 Pressure trial 3: scale=0.9974999999999999 Pressure = 4510.12698 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 = 30457.5738 Pressure trial 2: scale=1.0074999999999998 Pressure = -43192.7142 Pressure trial 3: scale=1.0025 Pressure = -6612.3622 Pressure trial 4: scale=0.9974999999999999 Pressure = 30457.8313 Pressure trial 5: scale=0.9999999999999999 Pressure = 11280.404183 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 = 53965.3665 Pressure trial 2: scale=1.0099999999999998 Pressure = -22192.75326 Pressure trial 3: scale=1.005 Pressure = 9802.495193 Pressure trial 4: scale=1.0074999999999998 Pressure = -2443.55403 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=1.0074999999999998 Pressure = 100465.9009 Pressure trial 2: scale=1.0174999999999998 Pressure = 53369.5217 Pressure trial 3: scale=1.0274999999999999 Pressure = -10532.423978 Pressure trial 4: scale=1.0225 Pressure = 3168.40226 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 6621.8616640756472 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=1.0225 Pressure = 77323.4543 Pressure trial 2: scale=1.0325 Pressure = 28667.8516 Pressure trial 3: scale=1.0425 Pressure = -14492.0835 Pressure trial 4: scale=1.0375 Pressure = 2856.58344 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 9737.2010873199451 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=1.0375 Pressure = 39251.9265 Pressure trial 2: scale=1.0475 Pressure = 7780.56389 Pressure trial 3: scale=1.0575 Pressure = -33032.49005 Pressure trial 4: scale=1.0525000000000002 Pressure = -8942.923201 Pressure trial 5: scale=1.0475000000000003 Pressure = 6923.85562 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 12740.966401168658 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=1.0475000000000003 Pressure = 37353.3479 Pressure trial 2: scale=1.0575000000000003 Pressure = 8415.66887 Pressure trial 3: scale=1.0675000000000003 Pressure = -22673.015862 Pressure trial 4: scale=1.0625000000000004 Pressure = -12533.10193 Pressure trial 5: scale=1.0575000000000006 Pressure = -655.11611 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 17713.853213945607 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=1.0575000000000006 Pressure = -11999.20184 Pressure trial 2: scale=1.0525000000000007 Pressure = -7935.036783 Pressure trial 3: scale=1.0475000000000008 Pressure = 20998.6492 Pressure trial 4: scale=1.0500000000000007 Pressure = 7146.9209 Pressure trial 5: scale=1.0525000000000007 Pressure = 3452.173141 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 17737.251404834351 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=1.0475000000000003 Pressure = 3113.74671 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=1.0475000000000003 Pressure = -2919.03194 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=1.0475000000000003 Pressure = 14348.52737 Pressure trial 2: scale=1.0575000000000003 Pressure = -21389.6188 Pressure trial 3: scale=1.0525000000000004 Pressure = 319.93814 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=1.0525000000000007 Pressure = -9732.67118 Pressure trial 2: scale=1.0475000000000008 Pressure = 20060.13727 Pressure trial 3: scale=1.0500000000000007 Pressure = 24144.853 Pressure trial 4: scale=1.0525000000000007 Pressure = -2362.745165 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=1.0525000000000007 Pressure = -933.334298 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=1.0525000000000007 Pressure = 5205.22541 Pressure trial 2: scale=1.0625000000000007 Pressure = -29667.52431 Pressure trial 3: scale=1.0575000000000008 Pressure = -1241.06031 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 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: 3798.4211110411911 105.37205681181315 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 3798.4211110411911 105.37205681181315 possibilities: current fit 0 3798.4211110411911 105.37205681181315 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 -10.742520 0.128361 996.938829 11.566744 -783.637506 -0.00000014 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -10.675429 0.196399 1525.370300 11.742663 -10707.533380 0.00000082 up 0.00000000e+00 P1 (1) solid solid solid 1.79779250e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -10.547776 0.256440 1991.682535 11.811267 30637.608000 -0.00000338 down 5.00733042e-08 P1 (1) solid solid solid 0.00000000e+00 6.76410530e-08 Both original halves agree 11100 RESOLVED 2800/1 -10.424165 0.364441 2830.496925 12.129732 22111.499754 -0.00003782 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 3600/1 -10.141244 0.475823 3695.564515 13.059318 -38925.505750 -0.00003914 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 3600/2 -10.304933 0.463090 3596.672345 12.378374 19656.050580 -0.00002752 down 6.64601451e-08 P1 (1) solid solid solid 0.00000000e+00 1.08890950e-07 Both original halves agree 21200 RESOLVED 3600/3 -10.176482 0.472088 3666.557525 12.982126 -36916.236900 -0.00004586 down 1.22570492e-07 P1 (1) solid solid solid 2.71929436e-07 0.00000000e+00 Both original halves agree 11300 RESOLVED 3600/4 -10.235134 0.467424 3630.329615 12.581495 5985.943250 -0.00002833 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21400 RESOLVED 4000/1 -9.548710 0.503042 3906.961210 14.072605 14365.245842 0.00003524 up 4.38748392e-05 P1 (1) liquid liquid liquid 2.30400743e-05 4.55860327e-05 Both original halves agree 11100 RESOLVED 4000/2 -9.507419 0.499540 3879.761600 14.041517 23718.085810 0.00004304 up 5.46277235e-05 P1 (1) liquid liquid liquid 3.75740780e-05 7.16813689e-05 Both original halves agree 11200 RESOLVED 4000/3 -9.442967 0.515632 4004.745085 14.560480 -5090.046928 0.00002638 up 7.56497093e-05 P1 (1) liquid liquid liquid 9.42416842e-05 5.40520236e-05 Both original halves agree 21300 RESOLVED 4000/4 -9.471258 0.511332 3971.349515 14.108463 27419.933800 0.00004219 up 5.83263311e-05 P1 (1) liquid liquid liquid 6.27304366e-05 5.16160436e-05 Both original halves agree 11400 RESOLVED 4400/1 -9.393636 0.560750 4355.166035 14.504434 16293.828140 0.00003501 up 5.24184922e-05 P1 (1) liquid liquid liquid 3.18673003e-05 7.29696841e-05 Both original halves agree 11100 RESOLVED 500/1 -10.808376 0.064116 497.965151 11.430060 1570.886078 0.00000001 up 0.00000000e+00 P1 (1) solid solid solid 4.41833649e-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/ef4a8139-45a3-48ea-a8b1-f749970666b4/Nb4Ta12C16/Dir_lammps/cost_table.out Collected 62 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 62 Total wall time = 2:11:53 Total seconds = 7913 Total GPU hours = 2.20 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3798.421111041191 STD_LMP = 105.37205681181315 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.23279531 PBE_energy_eV_per_atom = -10.33088729 N_solid_PBE = 4 SEM_lammps_solid_PBE = 2.58555300e-02 eV/atom SEM_PBE_solid = 2.51232894e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.47644824 PBE_energy_eV_per_atom = -9.60089107 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 1.83660919e-02 eV/atom SEM_PBE_liquid = 1.68038091e-02 eV/atom DH_LMP_raw_PBE = 0.75634707 eV/atom DH_LMP_PBE = 0.75634707 eV/atom DH_PBE = 0.72999622 eV/atom STD_DH_LMP_PBE = 3.17146932e-02 eV/atom STD_DH_PBE = 3.02249511e-02 eV/atom COV_DH_PBE_LMP = 9.50648319e-04 (eV/atom)^2 DH_raw_PBE = 0.72999622 eV/atom MT_PBE = 3666.08554016 K STD_PBE = 103.59887101 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3798.421111041191 STD_LMP = 105.37205681181315 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.23279531 R2SCAN_energy_eV_per_atom = -26.37547039 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 2.58555300e-02 eV/atom SEM_R2SCAN_solid = 2.69306674e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.47644824 R2SCAN_energy_eV_per_atom = -25.59616025 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 1.83660919e-02 eV/atom SEM_R2SCAN_liquid = 1.74378299e-02 eV/atom DH_LMP_raw_R2SCAN = 0.75634707 eV/atom DH_LMP_R2SCAN = 0.75634707 eV/atom DH_R2SCAN = 0.77931013 eV/atom STD_DH_LMP_R2SCAN = 3.17146932e-02 eV/atom STD_DH_R2SCAN = 3.20833097e-02 eV/atom COV_DH_R2SCAN_LMP = 1.00274820e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.77931013 eV/atom MT_R2SCAN = 3913.74302053 K STD_R2SCAN = 112.08906232 K === DFT corrections end ===