======================================================================================================= 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: -3.8687179999999999 5.9147399600000004 7.9043203200000001 8.9766551600000000 -2.0843480000000001E-002 5.6434614000000005 4.7178572200000000 8.9033751599999995 -5.6521472999999993 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.603 10.603 11.553 85.192 94.808 85.022 In UNIT-cell, number of atoms: 2 1 total: 3 Inverse Matrix is: -3.9039911374718121E-002 8.0844594528489966E-002 2.6124475533396092E-002 6.0250149284120626E-002 -1.2012963643715509E-002 7.2263117177890315E-002 6.2320554663385611E-002 4.8558064275991027E-002 -4.1287461142468118E-002 In SUPER-cell, number of atoms: 64 32 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/6b37704e-f914-4ec9-b696-77c93d09557b/Si2Mo/Dir_lammps ['Si', 'Mo'] elements: ['Si', 'Mo'] counts: [64, 32] 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 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -21.159765 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 22658.139700 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -26540.051400 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -2727.120897 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 50942.411500 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -2091.777320 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 83826.143500 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 54037.630900 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = 12078.975750 New scale = 1.0450000000000002 ============================== Iteration 4 Current scale = 1.0450000000000002 Pressure = -21337.919290 Step reduced to 0.005 New scale = 1.0400000000000003 ============================== Iteration 5 Current scale = 1.0400000000000003 Pressure = -4279.010360 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/6b37704e-f914-4ec9-b696-77c93d09557b/Si2Mo/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6b37704e-f914-4ec9-b696-77c93d09557b/Si2Mo/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7251.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7247.5437192518530 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -28717.554900 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = -15511.484590 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = 2661.465678 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6b37704e-f914-4ec9-b696-77c93d09557b/Si2Mo/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6b37704e-f914-4ec9-b696-77c93d09557b/Si2Mo/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1771.86 K Uncertainty = 6963.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 7005.6743683813147 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -11367.810880 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = 1932.051224 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6b37704e-f914-4ec9-b696-77c93d09557b/Si2Mo/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6b37704e-f914-4ec9-b696-77c93d09557b/Si2Mo/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1793.55 K Uncertainty = 6981.27 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1793.5516874999998 6991.6774248075681 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 12091.204530 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -23604.965300 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = -14421.504260 New scale = 1.0300000000000007 ============================== Iteration 4 Current scale = 1.0300000000000007 Pressure = 1546.657099 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = 8107.700864 New scale = 1.0400000000000007 ============================== Iteration 2 Current scale = 1.0400000000000007 Pressure = -20826.293300 Step reduced to 0.005 New scale = 1.0350000000000008 ============================== Iteration 3 Current scale = 1.0350000000000008 Pressure = -6543.396010 New scale = 1.030000000000001 ============================== Iteration 4 Current scale = 1.030000000000001 Pressure = 9820.429530 Step reduced to 0.0025 New scale = 1.0325000000000009 ============================== Iteration 5 Current scale = 1.0325000000000009 Pressure = 5081.999105 New scale = 1.0350000000000008 Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = -1531.457230 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 === DFT corrections begin === === PBE correction === N rows with PBE energy = 12 MT_LMP = 1876.9679749595714 STD_LMP = 44.46029541896981 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.23539757 PBE_energy_eV_per_atom = -7.26498898 N_solid_PBE = 6 SEM_lammps_solid_PBE = 9.65902204e-03 eV/atom SEM_PBE_solid = 1.19467330e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.15278342 PBE_energy_eV_per_atom = -7.18501383 N_liquid_PBE = 6 SEM_lammps_liquid_PBE = 8.19552697e-03 eV/atom SEM_PBE_liquid = 7.71496359e-03 eV/atom DH_LMP_raw_PBE = 0.08261415 eV/atom DH_LMP_PBE = -0.02010312 eV/atom DH_PBE = -0.02274212 eV/atom STD_DH_LMP_PBE = 1.26674137e-02 eV/atom STD_DH_PBE = 1.42212901e-02 eV/atom COV_DH_PBE_LMP = 1.72698380e-04 (eV/atom)^2 Cp_solid_PBE = 5.24814583e-04 eV/atom/K Cp_liquid_PBE = 7.07792708e-04 eV/atom/K Cp_avg_PBE = 6.16303646e-04 eV/atom/K DeltaT_PBE = 166.67 K DH_raw_PBE = 0.07997515 eV/atom MT_PBE = 2123.36315203 K STD_PBE = 386.71115518 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 1876.9679749595714 STD_LMP = 44.46029541896981 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.23539757 R2SCAN_energy_eV_per_atom = -14.47954822 N_solid_R2SCAN = 6 SEM_lammps_solid_R2SCAN = 9.65902204e-03 eV/atom SEM_R2SCAN_solid = 1.25776058e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.15278342 R2SCAN_energy_eV_per_atom = -14.39454271 N_liquid_R2SCAN = 6 SEM_lammps_liquid_R2SCAN = 8.19552697e-03 eV/atom SEM_R2SCAN_liquid = 8.97806626e-03 eV/atom DH_LMP_raw_R2SCAN = 0.08261415 eV/atom DH_LMP_R2SCAN = -0.02010312 eV/atom DH_R2SCAN = -0.01771177 eV/atom STD_DH_LMP_R2SCAN = 1.26674137e-02 eV/atom STD_DH_R2SCAN = 1.54532146e-02 eV/atom COV_DH_R2SCAN_LMP = 1.87660833e-04 (eV/atom)^2 Cp_solid_R2SCAN = 5.24814583e-04 eV/atom/K Cp_liquid_R2SCAN = 7.07792708e-04 eV/atom/K Cp_avg_R2SCAN = 6.16303646e-04 eV/atom/K DeltaT_R2SCAN = 166.67 K DH_raw_R2SCAN = 0.08500551 eV/atom MT_R2SCAN = 1653.69416323 K STD_R2SCAN = 535.21895523 K === DFT corrections end === Pressure = 2333.883131 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -1152.609215 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -1932.106376 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6b37704e-f914-4ec9-b696-77c93d09557b/Si2Mo/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6b37704e-f914-4ec9-b696-77c93d09557b/Si2Mo/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 2 | 2 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1879.13 K Uncertainty = 5981.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1879.1342239999999 5979.8331004409920 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 2 2 4 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 4203.115960 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -2077.552230 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -1752.342652 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Wrote /data/qhong7/qhong7/sluschi_auto/6b37704e-f914-4ec9-b696-77c93d09557b/Si2Mo/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6b37704e-f914-4ec9-b696-77c93d09557b/Si2Mo/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 2 | 2 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1876.71 K Uncertainty = 44.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1876.6910681219924 44.156164638815959 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 2 2 4 2000 0 4 4 current fit 1 1876.6910681219924 44.156164638815959 possibilities: current fit 0 1876.6910681219924 44.156164638815959 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 -7.582511 0.130312 1013.413856 13.985051 -1244.767129 -0.00000050 down 6.980e-10 P1 (1) 1500/1 -7.475218 0.192563 1497.529400 14.241901 -808.986110 0.00000020 up 2.740e-07 P1 (1) 1750/1 -7.241539 0.229608 1785.626245 15.074137 -1249.714992 -0.00000151 down 1.480e-06 P1 (1) 1750/2 -7.283992 0.227115 1766.234920 14.866913 1262.433481 -0.00000875 down 1.880e-06 P1 (1) 1750/3 -7.252155 0.225127 1750.779650 14.972937 1130.494706 -0.00000654 down 6.710e-07 P1 (1) 1750/4 -7.229132 0.222771 1732.451735 15.035788 2123.766668 -0.00000699 down 2.350e-06 P1 (1) 1875/1 -7.192908 0.243394 1892.837780 15.195243 3663.573660 -0.00000481 down 3.850e-06 P1 (1) 1875/2 -7.195724 0.243437 1893.167780 15.183733 4321.295212 -0.00000210 down 1.370e-06 P1 (1) 1875/3 -7.229062 0.244603 1902.242310 15.033325 5136.597241 -0.00000539 down 5.400e-06 P1 (1) 1875/4 -7.192021 0.238421 1854.163990 15.164706 6756.161131 -0.00000027 down 2.760e-06 P1 (1) 2000/1 -7.110840 0.261267 2031.835640 15.662105 -2788.633370 -0.00000396 down 8.170e-06 P1 (1) 2000/2 -7.110457 0.253984 1975.192200 15.543812 104.224877 -0.00000199 down 6.180e-06 P1 (1) 2000/3 -7.153928 0.257637 2003.599015 15.328928 2216.141864 -0.00000177 down 4.980e-06 P1 (1) 2000/4 -7.130129 0.259546 2018.448730 15.449234 2315.050943 -0.00000285 down 8.210e-06 P1 (1) 500/1 -7.650467 0.064828 504.157693 13.784135 55.168099 -0.00000018 down 1.020e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/6b37704e-f914-4ec9-b696-77c93d09557b/Si2Mo/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6b37704e-f914-4ec9-b696-77c93d09557b/Si2Mo/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 2 | 2 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1876.97 K Uncertainty = 44.46 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/6b37704e-f914-4ec9-b696-77c93d09557b/Si2Mo/Dir_lammps/cost_table.out Collected 47 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 47 Total wall time = 1:40:16 Total seconds = 6016 Total GPU hours = 1.67 ====================================