======================================================================================================= 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: 6.8594984508450008 6.8594984508450008 0.0000000000000000 9.1459979344610005 -9.1459979344610005 0.0000000000000000 2.2864994836150001 -2.2864994836150001 -9.1459979344610005 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.701 12.934 9.701 70.529 90.000 90.000 In UNIT-cell, number of atoms: 16 8 8 total: 32 Inverse Matrix is: 7.2891626637572399E-002 5.4668719978173325E-002 0.0000000000000000 7.2891626637572399E-002 -5.4668719978173325E-002 0.0000000000000000 0.0000000000000000 2.7334359989083672E-002 -0.10933743995634665 In SUPER-cell, number of atoms: 48 24 24 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/20f0c111-aaa5-4ef9-a42c-385f6fba6055/Hf16C8N8/Dir_lammps ['Hf', 'C', 'N'] elements: ['Hf', 'C', 'N'] counts: [48, 24, 24] 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 = -4788.88183 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=1.0 Pressure = 18091.5642 Pressure trial 2: scale=1.01 Pressure = -41955.2168 Pressure trial 3: scale=1.0050000000000001 Pressure = -12965.78718 Pressure trial 4: scale=1.0000000000000002 Pressure = 18091.0445 Pressure trial 5: scale=1.0025000000000002 Pressure = 2223.009423 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=1.0025000000000002 Pressure = 31753.8305 Pressure trial 2: scale=1.0125000000000002 Pressure = -28134.3399 Pressure trial 3: scale=1.0075000000000003 Pressure = -1272.98302 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=1.0075000000000003 Pressure = 43840.2415 Pressure trial 2: scale=1.0175000000000003 Pressure = -4632.986912 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 6604.1286126152208 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=1.0175000000000003 Pressure = 109819.761 Pressure trial 2: scale=1.0275000000000003 Pressure = 73983.3721 Pressure trial 3: scale=1.0375000000000003 Pressure = 11939.41565 Pressure trial 4: scale=1.0475000000000003 Pressure = -25247.2931 Pressure trial 5: scale=1.0425000000000004 Pressure = 5816.9773 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 9732.8579213329485 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=1.0425000000000004 Pressure = 66088.5542 Pressure trial 2: scale=1.0525000000000004 Pressure = 23524.0427 Pressure trial 3: scale=1.0625000000000004 Pressure = -1499.78071 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 12779.694269778051 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=1.0625000000000004 Pressure = 31845.4191 Pressure trial 2: scale=1.0725000000000005 Pressure = 3797.29216 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 17726.348124332933 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=1.0725000000000005 Pressure = -8880.31528 Pressure trial 2: scale=1.0675000000000006 Pressure = 6656.674701 Pressure trial 3: scale=1.0700000000000005 Pressure = 13344.37197 Pressure trial 4: scale=1.0725000000000005 Pressure = -16169.9905 Pressure trial 5: scale=1.0712500000000005 Pressure = -15194.940684 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 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': 7, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 4146.5076458124995 16643.531174563450 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 1 0 1 4400 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 4400.0000000000000 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=1.0712500000000005 Pressure = -9802.86642 Pressure trial 2: scale=1.0662500000000006 Pressure = 7211.33964 Pressure trial 3: scale=1.0687500000000005 Pressure = -9131.94215 Pressure trial 4: scale=1.0675000000000006 Pressure = 10354.805592 Pressure trial 5: scale=1.0681250000000007 Pressure = -16927.305965 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 4000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/3, step_param=1200 Pressure trial 1: scale=1.0681250000000007 Pressure = 2223.37922 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 4000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/4, step_param=1300 Pressure trial 1: scale=1.0681250000000007 Pressure = 1553.90412 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 4400, 4400, 4 Adaptive temp step = 100 4400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 4400/2, step_param=1100 Pressure trial 1: scale=1.0725000000000005 Pressure = 12047.81709 Pressure trial 2: scale=1.0825000000000005 Pressure = -27920.58795 Pressure trial 3: scale=1.0775000000000006 Pressure = -5421.042205 Pressure trial 4: scale=1.0725000000000007 Pressure = -9144.86128 Pressure trial 5: scale=1.0675000000000008 Pressure = 6592.28262 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 4400/3, step_param=1200 Pressure trial 1: scale=1.0675000000000008 Pressure = 17014.55227 Pressure trial 2: scale=1.0775000000000008 Pressure = -16171.178 Pressure trial 3: scale=1.072500000000001 Pressure = 15261.185749 Pressure trial 4: scale=1.0750000000000008 Pressure = 2249.16726 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 4400/4, step_param=1300 Pressure trial 1: scale=1.0750000000000008 Pressure = -3323.108379 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 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': 10, 'liquid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 4199.2831700443212 106.46327050099336 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 4 0 4 4400 0 4 4 current fit 1 4199.2831700443212 106.46327050099336 possibilities: current fit 0 4199.2831700443212 106.46327050099336 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 maise_half maise_quarter maise_eighth 1000/1 -10.661291 0.128563 999.815308 12.453293 -1593.798972 0.00000032 up 0.00000000e+00 Pm (6) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.999764 0.999722 0.999555 1500/1 -10.596675 0.195033 1516.738855 12.603933 -2422.757018 -0.00000021 down 1.08700554e-08 Pm (6) solid solid solid 0.00000000e+00 5.35541573e-09 Both original halves agree 11100 RESOLVED 0.999739 0.999638 0.999357 2000/1 -10.524267 0.256312 1993.297990 12.768791 -1288.701508 0.00000208 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 2.39521776e-08 Both original halves agree 11100 RESOLVED 0.999636 0.999428 0.998706 2800/1 -10.393126 0.362983 2822.863155 12.747828 52035.496950 -0.00002043 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.998226 0.997824 0.995971 3600/1 -10.201071 0.469736 3653.064285 13.580831 -6079.807205 -0.00004881 down 3.10549544e-07 P1 (1) solid solid solid 5.01412406e-07 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.991286 0.993472 0.988742 4000/1 -9.972093 0.524591 4079.657070 14.463059 -36334.493400 -0.00004152 down 1.85073666e-07 P1 (1) solid solid solid 0.00000000e+00 9.48571445e-07 Both original halves agree 11100 RESOLVED 0.945214 0.966510 0.956236 4000/2 -10.021848 0.528439 4109.585775 14.238115 -32362.128200 -0.00004441 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 0.982880 0.980820 0.972489 4000/3 -9.781267 0.524052 4075.471170 15.079156 -35495.915055 -0.00002616 down 2.18511765e-07 P1 (1) solid solid solid 0.00000000e+00 4.76590437e-07 Both original halves agree 11300 RESOLVED 0.874861 0.885822 0.902808 4000/4 -9.986010 0.524607 4079.787725 14.362556 -35975.988950 -0.00004425 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 0.962439 0.977410 0.965426 4400/1 -9.271972 0.553688 4305.942125 16.482655 21831.466430 0.00002906 up 1.04555781e-04 P1 (1) liquid liquid liquid 1.32910346e-04 7.62012159e-05 Both original halves agree 11100 RESOLVED 0.499426 0.526952 0.485490 4400/2 -9.267712 0.559005 4347.290490 16.514241 22676.727549 0.00002751 up 9.69990928e-05 P1 (1) liquid liquid liquid 9.23736184e-05 1.01624567e-04 Both original halves agree 11200 RESOLVED 0.490852 0.502197 0.498003 4400/3 -9.275285 0.559111 4348.119290 16.511707 24120.019330 0.00002225 up 1.08086719e-04 P1 (1) liquid liquid liquid 9.72242494e-05 1.18949188e-04 Both original halves agree 11300 RESOLVED 0.509909 0.522048 0.520668 4400/4 -9.302000 0.568083 4417.891040 16.284795 24931.607755 0.00003643 up 7.87523565e-05 P1 (1) liquid liquid liquid 1.00921404e-04 5.65833088e-05 Both original halves agree 11400 RESOLVED 0.491450 0.504948 0.530210 500/1 -10.726177 0.064960 505.180063 12.291627 875.819108 -0.00000010 down 0.00000000e+00 Pm (6) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.999779 0.999764 0.999740 ====================================================================================================================================================== 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 Wrote /data/qhong7/qhong7/sluschi_auto/20f0c111-aaa5-4ef9-a42c-385f6fba6055/Hf16C8N8/Dir_lammps/cost_table.out Collected 57 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 57 Total wall time = 1:48:01 Total seconds = 6481 Total GPU hours = 1.80 ====================================