======================================================================================================= 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: -3.3406133566000000 -0.64290267509999999 -14.547195813900000 -5.0109195532999999 8.6791670808999992 0.0000000000000000 8.3515348610999993 8.6791670808999992 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.940 10.022 12.045 73.898 100.723 85.726 In UNIT-cell, number of atoms: 16 16 32 total: 64 Inverse Matrix is: 0.0000000000000000 -7.4836550905075766E-002 7.4836550905075766E-002 0.0000000000000000 7.2011525753853167E-002 4.3206903696672329E-002 -6.8741770771002422E-002 1.4002944730801398E-002 -1.9094938917322540E-002 In SUPER-cell, number of atoms: 32 32 64 total: 128 POSCAR_STRCT atoms = 128 Accepted radius = 11 with 128 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/b33edc1a-259b-4921-860c-9c5ad2c2f839/N16C16Zr32/Dir_lammps ['N', 'C', 'Zr'] elements: ['N', 'C', 'Zr'] counts: [32, 32, 64] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -11229.676860 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 16596.058680 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 2512.141851 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 25016.095100 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -31282.233500 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -4136.885790 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 19181.086070 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -34831.804600 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = -7682.979630 New scale = 1.0025000000000002 ============================== Iteration 4 Current scale = 1.0025000000000002 Pressure = 19181.094950 Step reduced to 0.0025 New scale = 1.0050000000000001 ============================== Iteration 5 Current scale = 1.0050000000000001 Pressure = 5610.623550 New scale = 1.0075 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 14040.289630 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -37073.530500 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = -12678.570700 New scale = 1.0075000000000003 ============================== Iteration 4 Current scale = 1.0075000000000003 Pressure = 14044.186460 Step reduced to 0.0025 New scale = 1.0100000000000002 ============================== Iteration 5 Current scale = 1.0100000000000002 Pressure = 381.376332 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/b33edc1a-259b-4921-860c-9c5ad2c2f839/N16C16Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b33edc1a-259b-4921-860c-9c5ad2c2f839/N16C16Zr32/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6614.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6624.3259979275763 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 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 40957.868780 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -2596.273100 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b33edc1a-259b-4921-860c-9c5ad2c2f839/N16C16Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b33edc1a-259b-4921-860c-9c5ad2c2f839/N16C16Zr32/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9744.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9747.6060570229238 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 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 69520.471300 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 24447.960800 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = -12608.500587 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 4 Current scale = 1.0350000000000004 Pressure = -7307.201857 New scale = 1.0300000000000005 ============================== Iteration 5 Current scale = 1.0300000000000005 Pressure = 32933.721600 Step reduced to 0.0025 New scale = 1.0325000000000004 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b33edc1a-259b-4921-860c-9c5ad2c2f839/N16C16Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b33edc1a-259b-4921-860c-9c5ad2c2f839/N16C16Zr32/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12745.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12767.825126368421 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 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 61451.604890 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = 35890.406800 New scale = 1.0525000000000004 ============================== Iteration 3 Current scale = 1.0525000000000004 Pressure = 9089.451570 New scale = 1.0625000000000004 ============================== Iteration 4 Current scale = 1.0625000000000004 Pressure = -3213.373060 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b33edc1a-259b-4921-860c-9c5ad2c2f839/N16C16Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b33edc1a-259b-4921-860c-9c5ad2c2f839/N16C16Zr32/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 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 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17711.10 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17747.939237445829 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 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0625000000000004 ============================== Iteration 1 Current scale = 1.0625000000000004 Pressure = -42655.178040 Step reduced to 0.005 New scale = 1.0575000000000006 ============================== Iteration 2 Current scale = 1.0575000000000006 Pressure = -45068.567080 New scale = 1.0525000000000007 ============================== Iteration 3 Current scale = 1.0525000000000007 Pressure = -22066.380629 New scale = 1.0475000000000008 ============================== Iteration 4 Current scale = 1.0475000000000008 Pressure = -22208.737490 New scale = 1.0425000000000009 ============================== Iteration 5 Current scale = 1.0425000000000009 Pressure = -5882.859940 New scale = 1.037500000000001 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b33edc1a-259b-4921-860c-9c5ad2c2f839/N16C16Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b33edc1a-259b-4921-860c-9c5ad2c2f839/N16C16Zr32/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 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 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4146.51 K Uncertainty = 16682.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4146.5076458124995 16706.452896880506 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 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.037500000000001 ============================== Iteration 1 Current scale = 1.037500000000001 Pressure = 19244.001500 New scale = 1.047500000000001 ============================== Iteration 2 Current scale = 1.047500000000001 Pressure = -14091.180680 Step reduced to 0.005 New scale = 1.042500000000001 ============================== Iteration 3 Current scale = 1.042500000000001 Pressure = -4162.150520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.042500000000001 ============================== Iteration 1 Current scale = 1.042500000000001 Pressure = -2417.775885 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.042500000000001 ============================== Iteration 1 Current scale = 1.042500000000001 Pressure = 12111.083000 New scale = 1.052500000000001 ============================== Iteration 2 Current scale = 1.052500000000001 Pressure = -25612.862550 Step reduced to 0.005 New scale = 1.0475000000000012 ============================== Iteration 3 Current scale = 1.0475000000000012 Pressure = -14457.885054 New scale = 1.0425000000000013 ============================== Iteration 4 Current scale = 1.0425000000000013 Pressure = 13386.287600 Step reduced to 0.0025 New scale = 1.0450000000000013 ============================== Iteration 5 Current scale = 1.0450000000000013 Pressure = -15136.050620 Step reduced to 0.00125 New scale = 1.0437500000000013 Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0625000000000004 ============================== Iteration 1 Current scale = 1.0625000000000004 Pressure = -14822.697850 Step reduced to 0.005 New scale = 1.0575000000000006 ============================== Iteration 2 Current scale = 1.0575000000000006 Pressure = -10615.118774 New scale = 1.0525000000000007 ============================== Iteration 3 Current scale = 1.0525000000000007 Pressure = 2591.811705 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = 10171.896400 New scale = 1.0625000000000007 ============================== Iteration 2 Current scale = 1.0625000000000007 Pressure = -20942.559440 Step reduced to 0.005 New scale = 1.0575000000000008 ============================== Iteration 3 Current scale = 1.0575000000000008 Pressure = 441.075370 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0575000000000008 ============================== Iteration 1 Current scale = 1.0575000000000008 Pressure = -3569.178200 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b33edc1a-259b-4921-860c-9c5ad2c2f839/N16C16Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b33edc1a-259b-4921-860c-9c5ad2c2f839/N16C16Zr32/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 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 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4199.21 K Uncertainty = 106.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4199.5032998075849 106.90832904168003 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 4199.5032998075849 106.90832904168003 possibilities: current fit 0 4199.5032998075849 106.90832904168003 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 ------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ ------ 1000/1 -9.826532 0.128048 994.509776 13.069465 -1321.441596 0.00000070 up 5.110e-09 P1 (1) 1500/1 -9.760767 0.197266 1532.099740 13.257169 -5527.363640 -0.00000004 down 3.420e-08 P1 (1) 2000/1 -9.684611 0.256876 1995.069065 13.406493 -176.436876 -0.00000031 down 1.330e-07 P1 (1) 2800/1 -9.566572 0.364676 2832.317745 13.713116 1913.625004 -0.00000264 down 4.900e-07 P1 (1) 3600/1 -9.406158 0.461496 3584.288125 14.183208 -4843.039741 -0.00000881 down 9.440e-07 P1 (1) 4000/1 -9.231067 0.514774 3998.078815 14.616200 6477.713205 0.00001125 up 6.050e-07 P1 (1) 4000/2 -9.264507 0.511560 3973.116775 14.598550 -5691.629455 -0.00000701 down 2.520e-06 P1 (1) 4000/3 -9.271058 0.519979 4038.507985 14.544291 -1700.759913 -0.00000654 down 1.400e-07 P1 (1) 4000/4 -9.243300 0.519653 4035.974970 14.644219 -1098.287666 -0.00000527 down 1.690e-06 P1 (1) 4400/1 -8.528837 0.563257 4374.636440 17.021257 20817.968660 0.00002539 up 2.240e-04 P1 (1) 4400/2 -8.935520 0.556915 4325.375380 15.599122 7582.762102 0.00001606 up 1.420e-05 P1 (1) 4400/3 -8.866124 0.555667 4315.683835 15.481486 30778.970850 0.00003008 up 7.150e-05 P1 (1) 4400/4 -8.760311 0.553304 4297.335275 15.858040 33272.039500 0.00003935 up 7.100e-05 P1 (1) 500/1 -9.895572 0.065732 510.515584 12.893251 333.804646 -0.00000042 down 2.590e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/b33edc1a-259b-4921-860c-9c5ad2c2f839/N16C16Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b33edc1a-259b-4921-860c-9c5ad2c2f839/N16C16Zr32/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 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 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4198.65 K Uncertainty = 106.60 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/b33edc1a-259b-4921-860c-9c5ad2c2f839/N16C16Zr32/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 = 11:17:33 Total seconds = 40653 Total GPU hours = 11.29 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 4198.650630729718 STD_LMP = 106.6019495140863 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.25100996 PBE_energy_eV_per_atom = -9.35511356 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.75992813 PBE_energy_eV_per_atom = -8.90661819 DH_LMP_raw_PBE = 0.49108184 eV/atom DH_LMP_PBE = 0.42114796 eV/atom DH_PBE = 0.37856149 eV/atom Cp_solid_PBE = 1.74834700e-04 eV/atom/K Cp_liquid_PBE = 1.74834700e-04 eV/atom/K Cp_avg_PBE = 1.74834700e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.44849537 eV/atom MT_PBE = 3774.08326032 K