======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -11.598699480000001 7.4301159199999995 7.7216061199999997 0.0000000000000000 7.4301215300000010 -7.7216057199999995 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.599 10.716 10.716 92.204 90.000 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 0.0000000000000000 6.7293673971450738E-002 6.7293677457444537E-002 0.0000000000000000 6.4753393780908663E-002 -6.4753344889845757E-002 -8.6216562617587533E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 60 60 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/eeaf7d9b-f376-44ca-ad86-9e4c409dbc20/NbN/Dir_lammps ['Nb', 'N'] elements: ['Nb', 'N'] counts: [60, 60] solid atom IDs: 1:120 liquid atom IDs: 121:240 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 = -11474.051290 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 25549.742400 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 6642.639000 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -11474.041990 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = -2486.302669 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 23736.928200 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -51977.505500 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -14703.548870 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 23737.195900 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 4403.517484 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00125 ============================== Iteration 1 Current scale = 1.00125 Pressure = 41130.171300 New scale = 1.01125 ============================== Iteration 2 Current scale = 1.01125 Pressure = -33626.185600 Step reduced to 0.005 New scale = 1.00625 ============================== Iteration 3 Current scale = 1.00625 Pressure = 7659.914290 Step reduced to 0.0025 New scale = 1.00875 ============================== Iteration 4 Current scale = 1.00875 Pressure = -13397.344450 Step reduced to 0.00125 New scale = 1.0075 ============================== Iteration 5 Current scale = 1.0075 Pressure = -2411.941400 Converged! 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 = 160412.163000 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = 89899.109000 New scale = 1.0275 ============================== Iteration 3 Current scale = 1.0275 Pressure = 41437.100400 New scale = 1.0375 ============================== Iteration 4 Current scale = 1.0375 Pressure = 6292.037586 New scale = 1.0475 ============================== Iteration 5 Current scale = 1.0475 Pressure = -47607.127300 Step reduced to 0.005 New scale = 1.0425000000000002 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/eeaf7d9b-f376-44ca-ad86-9e4c409dbc20/NbN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/eeaf7d9b-f376-44ca-ad86-9e4c409dbc20/NbN/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 = 6618.26 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6624.4041916077749 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: 1.0425000000000002 ============================== Iteration 1 Current scale = 1.0425000000000002 Pressure = 27003.694700 New scale = 1.0525000000000002 ============================== Iteration 2 Current scale = 1.0525000000000002 Pressure = 3740.791760 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/eeaf7d9b-f376-44ca-ad86-9e4c409dbc20/NbN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/eeaf7d9b-f376-44ca-ad86-9e4c409dbc20/NbN/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 = 9728.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9733.6869349952285 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: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = 39829.563600 New scale = 1.0625000000000002 ============================== Iteration 2 Current scale = 1.0625000000000002 Pressure = -1300.271510 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/eeaf7d9b-f376-44ca-ad86-9e4c409dbc20/NbN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/eeaf7d9b-f376-44ca-ad86-9e4c409dbc20/NbN/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 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 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14312.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14291.511168442727 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = 20262.947200 New scale = 1.0625000000000002 ============================== Iteration 2 Current scale = 1.0625000000000002 Pressure = -6040.665100 Step reduced to 0.005 New scale = 1.0575000000000003 ============================== Iteration 3 Current scale = 1.0575000000000003 Pressure = -7309.254037 New scale = 1.0525000000000004 ============================== Iteration 4 Current scale = 1.0525000000000004 Pressure = 12468.289820 Step reduced to 0.0025 New scale = 1.0550000000000004 ============================== Iteration 5 Current scale = 1.0550000000000004 Pressure = 5181.037040 New scale = 1.0575000000000003 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/eeaf7d9b-f376-44ca-ad86-9e4c409dbc20/NbN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/eeaf7d9b-f376-44ca-ad86-9e4c409dbc20/NbN/Dir_lammps/summary.out Collected 7 folders /A LIQUID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A DH_LMP_raw_PBE = N/A DH_LMP_PBE = N/A DH_PBE = N/A MT_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 2891.4451080000003 STD_LMP = 14291.511168442727 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A MT_R2SCAN = N/A === DFT corrections end === Wrote phase_pred.csv Label counts: solid = 5 liquid = 2 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 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14397.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14369.041077559665 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = -10163.575652 Step reduced to 0.005 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = 7632.747530 Step reduced to 0.0025 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 2997.21180563066 STD_LMP = 106.8308297282154 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.63370292 PBE_energy_eV_per_atom = -9.82668835 N_solid_PBE = 4 SEM_lammps_solid_PBE = 7.46864849e-03 eV/atom SEM_PBE_solid = 7.89634747e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.42458167 PBE_energy_eV_per_atom = -9.64841368 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 1.44923822e-02 eV/atom SEM_PBE_liquid = 1.60570841e-02 eV/atom DH_LMP_raw_PBE = 0.20912125 eV/atom DH_LMP_PBE = 0.20912125 eV/atom DH_PBE = 0.17827468 eV/atom STD_DH_LMP_PBE = 1.63036761e-02 eV/atom STD_DH_PBE = 1.78936372e-02 eV/atom COV_DH_PBE_LMP = 2.80237563e-04 (eV/atom)^2 DH_raw_PBE = 0.17827468 eV/atom MT_PBE = 2555.10603516 K STD_PBE = 124.89290363 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2997.21180563066 STD_LMP = 106.8308297282154 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.63370292 R2SCAN_energy_eV_per_atom = -17.67054363 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 7.46864849e-03 eV/atom SEM_R2SCAN_solid = 8.51441319e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.42458167 R2SCAN_energy_eV_per_atom = -17.47580828 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 1.44923822e-02 eV/atom SEM_R2SCAN_liquid = 1.67483298e-02 eV/atom DH_LMP_raw_R2SCAN = 0.20912125 eV/atom DH_LMP_R2SCAN = 0.20912125 eV/atom DH_R2SCAN = 0.19473535 eV/atom STD_DH_LMP_R2SCAN = 1.63036761e-02 eV/atom STD_DH_R2SCAN = 1.87883417e-02 eV/atom COV_DH_R2SCAN_LMP = 2.93096547e-04 (eV/atom)^2 DH_raw_R2SCAN = 0.19473535 eV/atom MT_R2SCAN = 2791.02711930 K STD_R2SCAN = 132.76531180 K === DFT corrections end === Pressure = 9645.230690 New scale = 1.0525000000000002 ============================== Iteration 4 Current scale = 1.0525000000000002 Pressure = -4526.881140 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = -16854.717620 Step reduced to 0.005 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = 11914.219660 Step reduced to 0.0025 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = -8107.644310 Step reduced to 0.00125 New scale = 1.0487500000000003 ============================== Iteration 4 Current scale = 1.0487500000000003 Pressure = 4710.159450 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0487500000000003 ============================== Iteration 1 Current scale = 1.0487500000000003 Pressure = 15363.538252 New scale = 1.0587500000000003 ============================== Iteration 2 Current scale = 1.0587500000000003 Pressure = -15743.078130 Step reduced to 0.005 New scale = 1.0537500000000004 ============================== Iteration 3 Current scale = 1.0537500000000004 Pressure = -11953.684460 New scale = 1.0487500000000005 ============================== Iteration 4 Current scale = 1.0487500000000005 Pressure = 4695.125960 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = 1369.173090 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = -976.455740 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = -5760.852650 Step reduced to 0.005 New scale = 1.0525000000000004 ============================== Iteration 2 Current scale = 1.0525000000000004 Pressure = 18013.541920 Step reduced to 0.0025 New scale = 1.0550000000000004 ============================== Iteration 3 Current scale = 1.0550000000000004 Pressure = 12731.607400 New scale = 1.0575000000000003 ============================== Iteration 4 Current scale = 1.0575000000000003 Pressure = -1762.249937 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/eeaf7d9b-f376-44ca-ad86-9e4c409dbc20/NbN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/eeaf7d9b-f376-44ca-ad86-9e4c409dbc20/NbN/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.92 K Uncertainty = 106.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.8648122443183 106.59185648015234 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 4 4 3600 0 1 1 current fit 1 2997.8648122443183 106.59185648015234 possibilities: current fit 0 2997.8648122443183 106.59185648015234 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 -10.144069 0.127938 993.913933 11.340898 -629.335394 -0.00000009 down 5.540e-09 Pm (6) 1500/1 -10.072378 0.194193 1508.626135 11.507639 -11455.545845 0.00000077 up 1.310e-08 Pm (6) 2000/1 -9.833136 0.260146 2020.998855 12.567823 1987.670946 -0.00000887 down 1.090e-06 P1 (1) 2800/1 -9.663062 0.363677 2825.300655 12.988357 3875.140291 -0.00001604 down 2.100e-06 P1 (1) 2800/2 -9.642210 0.361147 2805.644775 12.964863 9454.523280 -0.00000894 down 8.290e-07 P1 (1) 2800/3 -9.600874 0.361546 2808.747495 13.124819 2113.386492 -0.00000339 down 2.620e-06 P1 (1) 2800/4 -9.640478 0.357136 2774.485715 13.032630 -3324.817509 -0.00000567 down 6.930e-07 P1 (1) 3200/1 -9.426133 0.402780 3129.083200 13.670205 5801.433226 0.00000965 up 3.970e-05 P1 (1) 3200/2 -9.436016 0.408821 3176.007220 13.746053 -1350.667575 0.00000320 up 1.060e-05 P1 (1) 3200/3 -9.430735 0.406645 3159.102465 13.769493 2632.237055 0.00000535 up 2.500e-05 P1 (1) 3200/4 -9.459356 0.412324 3203.223375 13.736861 -1618.011002 -0.00000066 down 9.840e-06 P1 (1) 3600/1 -9.179271 0.455504 3538.675675 14.817608 7191.742809 0.00001756 up 7.880e-05 P1 (1) 500/1 -10.212280 0.064295 499.490265 11.224241 -144.372781 -0.00000013 down 8.250e-11 Cm (8) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/eeaf7d9b-f376-44ca-ad86-9e4c409dbc20/NbN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/eeaf7d9b-f376-44ca-ad86-9e4c409dbc20/NbN/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.21 K Uncertainty = 106.83 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/eeaf7d9b-f376-44ca-ad86-9e4c409dbc20/NbN/Dir_lammps/cost_table.out Collected 60 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 60 Total wall time = 1:57:34 Total seconds = 7054 Total GPU hours = 1.96 ====================================