======================================================================================================= 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: -8.8778639999999989 0.0000000000000000 6.0637420000000004 4.4389319999999994 -7.6884570000000005 6.0637420000000004 4.4389319999999994 7.6884570000000005 6.0637420000000004 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.751 10.751 10.751 91.308 91.308 91.308 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -7.5093138019085084E-002 3.7546569009542542E-002 3.7546569009542542E-002 0.0000000000000000 -6.5032554646530516E-002 6.5032554646530516E-002 5.4971556067743864E-002 5.4971556067743864E-002 5.4971556067743864E-002 In SUPER-cell, number of atoms: 54 108 total: 162 POSCAR_STRCT atoms = 162 Accepted radius = 11 with 162 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/7eac7c04-ddad-4738-a824-df1aa92d0ea7/CrB2/Dir_lammps ['Cr', 'B'] elements: ['Cr', 'B'] counts: [54, 108] solid atom IDs: 1:162 liquid atom IDs: 163:324 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 = 3132.439587 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 = 70376.839300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -6743.218490 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 24745.233000 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = 7382.146710 New scale = 1.01 ============================== Iteration 5 Current scale = 1.01 Pressure = -3217.411260 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 65123.332900 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 4220.497294 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 52102.385800 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 2966.279940 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/7eac7c04-ddad-4738-a824-df1aa92d0ea7/CrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7eac7c04-ddad-4738-a824-df1aa92d0ea7/CrB2/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 = 7263.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7254.8062024810806 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -19025.281000 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 5189.707510 Step reduced to 0.0025 New scale = 1.0275 ============================== Iteration 3 Current scale = 1.0275 Pressure = -4746.300106 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7eac7c04-ddad-4738-a824-df1aa92d0ea7/CrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7eac7c04-ddad-4738-a824-df1aa92d0ea7/CrB2/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 = 6967.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6985.5740803361859 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -16394.538175 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 15533.780810 Step reduced to 0.0025 New scale = 1.0275 ============================== Iteration 3 Current scale = 1.0275 Pressure = 3124.575090 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7eac7c04-ddad-4738-a824-df1aa92d0ea7/CrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7eac7c04-ddad-4738-a824-df1aa92d0ea7/CrB2/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 = 6981.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1793.5516874999998 6994.5766010973184 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: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 673.589526 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = -11145.712190 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = 24447.423030 Step reduced to 0.0025 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = -1220.967560 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 14101.950750 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -40473.230100 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -17363.495960 New scale = 1.0250000000000004 ============================== Iteration 4 Current scale = 1.0250000000000004 Pressure = 6384.319300 Step reduced to 0.0025 New scale = 1.0275000000000003 ============================== Iteration 5 Current scale = 1.0275000000000003 Pressure = 1125.525740 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: 1.0275 ============================== Iteration 1 Current scale = 1.0275 === DFT corrections begin === === PBE correction === N rows with PBE energy = 12 MT_LMP = 1903.7888313377218 STD_LMP = 45.607357411051915 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.62294921 PBE_energy_eV_per_atom = -7.63315582 N_solid_PBE = 7 SEM_lammps_solid_PBE = 8.30224856e-03 eV/atom SEM_PBE_solid = 8.90071001e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.57997340 PBE_energy_eV_per_atom = -7.59171519 N_liquid_PBE = 5 SEM_lammps_liquid_PBE = 1.04709924e-02 eV/atom SEM_PBE_liquid = 1.08103698e-02 eV/atom DH_LMP_raw_PBE = 0.04297581 eV/atom DH_LMP_PBE = -0.01385075 eV/atom DH_PBE = -0.01538593 eV/atom STD_DH_LMP_PBE = 1.33629717e-02 eV/atom STD_DH_PBE = 1.40030973e-02 eV/atom COV_DH_PBE_LMP = 1.86125262e-04 (eV/atom)^2 Cp_solid_PBE = 3.11648765e-04 eV/atom/K Cp_liquid_PBE = 3.51327778e-04 eV/atom/K Cp_avg_PBE = 3.31488272e-04 eV/atom/K DeltaT_PBE = 171.43 K DH_raw_PBE = 0.04144063 eV/atom MT_PBE = 2114.79987319 K STD_PBE = 240.43019070 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 1903.7888313377218 STD_LMP = 45.607357411051915 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.62294921 R2SCAN_energy_eV_per_atom = -9.77164511 N_solid_R2SCAN = 7 SEM_lammps_solid_R2SCAN = 8.30224856e-03 eV/atom SEM_R2SCAN_solid = 8.68366726e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.57997340 R2SCAN_energy_eV_per_atom = -9.72754420 N_liquid_R2SCAN = 5 SEM_lammps_liquid_R2SCAN = 1.04709924e-02 eV/atom SEM_R2SCAN_liquid = 1.08732209e-02 eV/atom DH_LMP_raw_R2SCAN = 0.04297581 eV/atom DH_LMP_R2SCAN = -0.01385075 eV/atom DH_R2SCAN = -0.01272566 eV/atom STD_DH_LMP_R2SCAN = 1.33629717e-02 eV/atom STD_DH_R2SCAN = 1.39152079e-02 eV/atom COV_DH_R2SCAN_LMP = 1.84671816e-04 (eV/atom)^2 Cp_solid_R2SCAN = 3.11648765e-04 eV/atom/K Cp_liquid_R2SCAN = 3.51327778e-04 eV/atom/K Cp_avg_R2SCAN = 3.31488272e-04 eV/atom/K DeltaT_R2SCAN = 171.43 K DH_raw_R2SCAN = 0.04410090 eV/atom MT_R2SCAN = 1749.14476812 K STD_R2SCAN = 311.04564787 K === DFT corrections end === Pressure = 11141.620996 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = -40131.551600 Step reduced to 0.005 New scale = 1.0325000000000002 ============================== Iteration 3 Current scale = 1.0325000000000002 Pressure = -18514.632022 New scale = 1.0275000000000003 ============================== Iteration 4 Current scale = 1.0275000000000003 Pressure = 5193.986530 Step reduced to 0.0025 New scale = 1.0300000000000002 ============================== Iteration 5 Current scale = 1.0300000000000002 Pressure = 1243.564629 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -6267.567988 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = 20737.668130 Step reduced to 0.0025 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = 7428.749830 New scale = 1.0300000000000002 ============================== Iteration 4 Current scale = 1.0300000000000002 Pressure = -4584.555450 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -11484.363010 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = 19304.101940 Step reduced to 0.0025 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = 11603.765860 New scale = 1.0300000000000002 ============================== Iteration 4 Current scale = 1.0300000000000002 Pressure = -9988.313209 Step reduced to 0.00125 New scale = 1.0287500000000003 ============================== Iteration 5 Current scale = 1.0287500000000003 Pressure = 1668.502404 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7eac7c04-ddad-4738-a824-df1aa92d0ea7/CrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7eac7c04-ddad-4738-a824-df1aa92d0ea7/CrB2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 2 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 | 3 | 1 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1888.34 K Uncertainty = 4576.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1888.3384154224200 4588.8273289229501 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 3 1 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 3284.251780 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 2881.563640 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 5458.962793 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = -43685.043200 Step reduced to 0.005 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = -19640.927630 New scale = 1.0300000000000002 ============================== Iteration 4 Current scale = 1.0300000000000002 Pressure = 6104.663300 Step reduced to 0.0025 New scale = 1.0325000000000002 ============================== Iteration 5 Current scale = 1.0325000000000002 Pressure = -3257.683630 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/7eac7c04-ddad-4738-a824-df1aa92d0ea7/CrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7eac7c04-ddad-4738-a824-df1aa92d0ea7/CrB2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 5 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 | 3 | 1 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1903.96 K Uncertainty = 45.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1904.0192565704053 45.705930035904494 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 3 1 4 2000 0 4 4 current fit 1 1904.0192565704053 45.705930035904494 possibilities: current fit 0 1904.0192565704053 45.705930035904494 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 -7.826711 0.126904 984.809555 7.958977 -2527.955452 0.00000099 up 3.950e-09 P1 (1) 1500/1 -7.701823 0.193110 1498.585680 8.138011 6410.034545 -0.00000399 down 1.330e-06 P1 (1) 1750/1 -7.610298 0.224247 1740.219190 8.259238 14034.861205 -0.00000288 down 2.140e-06 P1 (1) 1750/2 -7.628638 0.223816 1736.878640 8.252014 7784.342187 -0.00000575 down 2.160e-06 P1 (1) 1750/3 -7.639276 0.228733 1775.033420 8.275624 3038.761275 -0.00000926 down 1.400e-06 P1 (1) 1750/4 -7.669455 0.222514 1726.775975 8.167248 18554.549050 -0.00000758 down 2.640e-06 P1 (1) 1875/1 -7.605704 0.244122 1894.454085 8.346103 -1951.600661 -0.00000877 down 4.390e-06 P1 (1) 1875/2 -7.603008 0.245595 1905.889090 8.277648 13943.303665 -0.00000593 down 1.590e-06 P1 (1) 1875/3 -7.592091 0.243849 1892.338970 8.293453 11343.305912 -0.00000533 down 1.640e-06 P1 (1) 1875/4 -7.576767 0.242794 1884.149635 8.363001 2119.335301 -0.00000552 down 2.460e-06 P1 (1) 2000/1 -7.568714 0.259390 2012.939605 8.415741 -1346.850938 -0.00001001 down 5.540e-06 P1 (1) 2000/2 -7.545082 0.258768 2008.115465 8.431464 4364.044838 -0.00000424 down 5.910e-06 P1 (1) 2000/3 -7.552677 0.256155 1987.839035 8.400071 8638.363745 -0.00000451 down 3.580e-06 P1 (1) 2000/4 -7.596633 0.258948 2009.512645 8.359490 -804.938715 -0.00001100 down 4.630e-06 P1 (1) 500/1 -7.929164 0.065680 509.698823 7.803707 -2089.686117 -0.00000016 down 1.060e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/7eac7c04-ddad-4738-a824-df1aa92d0ea7/CrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7eac7c04-ddad-4738-a824-df1aa92d0ea7/CrB2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 5 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 | 3 | 1 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1903.79 K Uncertainty = 45.61 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/7eac7c04-ddad-4738-a824-df1aa92d0ea7/CrB2/Dir_lammps/cost_table.out Collected 61 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 61 Total wall time = 3:35:13 Total seconds = 12913 Total GPU hours = 3.59 ====================================