======================================================================================================= 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: 6.8653348200000011 2.3782224400000000 8.6526284400000009 -2.7461339100000011 -9.5128897600000002 4.3263142200000004 8.2384018000000001 -4.7564448800000001 -4.3263142200000004 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.299 10.805 10.450 88.017 86.206 91.898 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 4.8553106560732570E-002 -2.4276553280366285E-002 7.2829659841098862E-002 1.8688094073828508E-002 -7.9424399430976553E-002 -4.2048211283319537E-002 7.1911353473329331E-002 4.1092201984759616E-002 -4.6228727232854566E-002 In SUPER-cell, number of atoms: 90 total: 90 POSCAR_STRCT atoms = 90 Accepted radius = 11 with 90 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/99b25ac1-6f01-4b86-94de-aa9d68f6b497/Os2/Dir_lammps ['Os'] elements: ['Os'] counts: [90] solid atom IDs: 1:90 liquid atom IDs: 91:180 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 = -35595.419100 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 3581.272057 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = 20075.083380 New scale = 1.005 ============================== Iteration 2 Current scale = 1.005 Pressure = -68870.459900 Step reduced to 0.005 New scale = 0.9999999999999999 ============================== Iteration 3 Current scale = 0.9999999999999999 Pressure = -25852.533840 New scale = 0.9949999999999999 ============================== Iteration 4 Current scale = 0.9949999999999999 Pressure = 20075.065940 Step reduced to 0.0025 New scale = 0.9974999999999998 ============================== Iteration 5 Current scale = 0.9974999999999998 Pressure = -3290.734061 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.9974999999999998 ============================== Iteration 1 Current scale = 0.9974999999999998 Pressure = 21522.894900 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -68811.263300 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -24988.899730 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 21522.861450 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = -2224.578680 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 0.9999999999999999 ============================== Iteration 1 Current scale = 0.9999999999999999 Pressure = 76182.439400 New scale = 1.0099999999999998 ============================== Iteration 2 Current scale = 1.0099999999999998 Pressure = -7324.004640 Step reduced to 0.005 New scale = 1.005 ============================== Iteration 3 Current scale = 1.005 Pressure = 33203.910530 Step reduced to 0.0025 New scale = 1.0074999999999998 ============================== Iteration 4 Current scale = 1.0074999999999998 Pressure = 12567.311620 New scale = 1.0099999999999998 ============================== Iteration 5 Current scale = 1.0099999999999998 Pressure = -7341.619820 Step reduced to 0.00125 New scale = 1.0087499999999998 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/99b25ac1-6f01-4b86-94de-aa9d68f6b497/Os2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/99b25ac1-6f01-4b86-94de-aa9d68f6b497/Os2/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 = 6620.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6640.4247824220292 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: 1.0087499999999998 ============================== Iteration 1 Current scale = 1.0087499999999998 Pressure = 101488.100900 New scale = 1.0187499999999998 ============================== Iteration 2 Current scale = 1.0187499999999998 Pressure = 18492.640630 New scale = 1.0287499999999998 ============================== Iteration 3 Current scale = 1.0287499999999998 Pressure = -44438.660100 Step reduced to 0.005 New scale = 1.02375 ============================== Iteration 4 Current scale = 1.02375 Pressure = -8591.145560 New scale = 1.01875 ============================== Iteration 5 Current scale = 1.01875 Pressure = 18329.279410 Step reduced to 0.0025 New scale = 1.02125 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/99b25ac1-6f01-4b86-94de-aa9d68f6b497/Os2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/99b25ac1-6f01-4b86-94de-aa9d68f6b497/Os2/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 = 9717.03 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9731.0233619970495 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: 1.02125 ============================== Iteration 1 Current scale = 1.02125 Pressure = 77890.576350 New scale = 1.03125 ============================== Iteration 2 Current scale = 1.03125 Pressure = 12323.412800 New scale = 1.04125 ============================== Iteration 3 Current scale = 1.04125 Pressure = -32279.755870 Step reduced to 0.005 New scale = 1.0362500000000001 ============================== Iteration 4 Current scale = 1.0362500000000001 Pressure = -14798.886020 New scale = 1.0312500000000002 ============================== Iteration 5 Current scale = 1.0312500000000002 Pressure = 9403.791350 Step reduced to 0.0025 New scale = 1.0337500000000002 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/99b25ac1-6f01-4b86-94de-aa9d68f6b497/Os2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/99b25ac1-6f01-4b86-94de-aa9d68f6b497/Os2/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 = 14299.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14263.519160603350 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: 1.02125 ============================== Iteration 1 Current scale = 1.02125 Pressure = 25055.694330 New scale = 1.03125 ============================== Iteration 2 Current scale = 1.03125 Pressure = -32314.436890 Step reduced to 0.005 New scale = 1.02625 ============================== Iteration 3 Current scale = 1.02625 Pressure = -3458.405176 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/99b25ac1-6f01-4b86-94de-aa9d68f6b497/Os2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/99b25ac1-6f01-4b86-94de-aa9d68f6b497/Os2/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 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13738.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13820.698662285677 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = 28562.706800 New scale = 1.0362500000000001 ============================== Iteration 2 Current scale = 1.0362500000000001 Pressure = -41478.664950 Step reduced to 0.005 New scale = 1.0312500000000002 ============================== Iteration 3 Current scale = 1.0312500000000002 Pressure = -15273.289870 New scale = 1.0262500000000003 ============================== Iteration 4 Current scale = 1.0262500000000003 Pressure = 24110.611200 Step reduced to 0.0025 New scale = 1.0287500000000003 ============================== Iteration 5 Current scale = 1.0287500000000003 Pressure = 6273.129880 New scale = 1.0312500000000002 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... ection === N rows with PBE energy = 0 MT_LMP = 3278.764279 STD_LMP = 13820.698662285677 SOLID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/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 = 3278.764279 STD_LMP = 13820.698662285677 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 === Using scale from current temperature folder: 1.0312500000000002 ============================== Iteration 1 Current scale = 1.0312500000000002 Pressure = -7487.557500 Step reduced to 0.005 New scale = 1.0262500000000003 ============================== Iteration 2 Current scale = 1.0262500000000003 Pressure = 18024.184710 Step reduced to 0.0025 New scale = 1.0287500000000003 ============================== Iteration 3 Current scale = 1.0287500000000003 === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 3398.5911733985736 STD_LMP = 107.4727264112884 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.73288347 PBE_energy_eV_per_atom = -697.69445288 N_solid_PBE = 4 SEM_lammps_solid_PBE = 1.81783498e-02 eV/atom SEM_PBE_solid = 6.86844677e+02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -10.08203361 PBE_energy_eV_per_atom = -12006.47302722 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 2.62146120e-02 eV/atom SEM_PBE_liquid = 1.19962130e+04 eV/atom DH_LMP_raw_PBE = 0.65084986 eV/atom DH_LMP_PBE = 0.65084986 eV/atom DH_PBE = -11308.77857434 eV/atom STD_DH_LMP_PBE = 3.19007568e-02 eV/atom STD_DH_PBE = 1.20158596e+04 eV/atom COV_DH_PBE_LMP = -1.51070443e+02 (eV/atom)^2 DH_raw_PBE = -11308.77857434 eV/atom MT_PBE = -59051890.98306072 K STD_PBE = 61689068.73754691 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3398.5911733985736 STD_LMP = 107.4727264112884 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.73288347 R2SCAN_energy_eV_per_atom = -52.55943862 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 1.81783498e-02 eV/atom SEM_R2SCAN_solid = 1.67012080e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.08203361 R2SCAN_energy_eV_per_atom = -51.95198957 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 2.62146120e-02 eV/atom SEM_R2SCAN_liquid = 2.67687968e-02 eV/atom DH_LMP_raw_R2SCAN = 0.65084986 eV/atom DH_LMP_R2SCAN = 0.65084986 eV/atom DH_R2SCAN = 0.60744905 eV/atom STD_DH_LMP_R2SCAN = 3.19007568e-02 eV/atom STD_DH_R2SCAN = 3.15515266e-02 eV/atom COV_DH_R2SCAN_LMP = 1.00324671e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.60744905 eV/atom MT_R2SCAN = 3171.96193488 K STD_R2SCAN = 101.55781875 K === DFT corrections end === Pressure = 9547.861485 New scale = 1.0312500000000002 ============================== Iteration 4 Current scale = 1.0312500000000002 Pressure = -3935.548080 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0312500000000002 ============================== Iteration 1 Current scale = 1.0312500000000002 Pressure = -23498.062200 Step reduced to 0.005 New scale = 1.0262500000000003 ============================== Iteration 2 Current scale = 1.0262500000000003 Pressure = 6651.827099 Step reduced to 0.0025 New scale = 1.0287500000000003 ============================== Iteration 3 Current scale = 1.0287500000000003 Pressure = -8194.979950 Step reduced to 0.00125 New scale = 1.0275000000000003 ============================== Iteration 4 Current scale = 1.0275000000000003 Pressure = 520.523531 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0337500000000002 ============================== Iteration 1 Current scale = 1.0337500000000002 Pressure = 5462.232270 New scale = 1.0437500000000002 ============================== Iteration 2 Current scale = 1.0437500000000002 Pressure = -44947.431400 Step reduced to 0.005 New scale = 1.0387500000000003 ============================== Iteration 3 Current scale = 1.0387500000000003 Pressure = -23905.797932 New scale = 1.0337500000000004 ============================== Iteration 4 Current scale = 1.0337500000000004 Pressure = 7641.790670 Step reduced to 0.0025 New scale = 1.0362500000000003 ============================== Iteration 5 Current scale = 1.0362500000000003 Pressure = -10442.773570 Step reduced to 0.00125 New scale = 1.0350000000000004 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -6009.494330 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = 16045.346730 Step reduced to 0.0025 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = 3903.088308 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 5432.414590 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = -52176.861232 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = -29369.861260 New scale = 1.0325000000000006 ============================== Iteration 4 Current scale = 1.0325000000000006 Pressure = -1495.078140 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/99b25ac1-6f01-4b86-94de-aa9d68f6b497/Os2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/99b25ac1-6f01-4b86-94de-aa9d68f6b497/Os2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 9 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 3200 | 4 | 0 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3398.80 K Uncertainty = 107.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3398.5148971408685 107.78023072470815 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 0 4 4 current fit 1 3398.5148971408685 107.78023072470815 possibilities: current fit 0 3398.5148971408685 107.78023072470815 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 -11.081082 0.127857 994.674196 14.583553 1290.211914 0.00000041 up 1.030e-08 P-1 (2) 1500/1 -11.017991 0.191766 1491.854095 14.709914 -408.786326 0.00000059 up 3.740e-10 P-1 (2) 2000/1 -10.949077 0.254015 1976.126110 14.847270 -2865.855515 -0.00000117 down 2.590e-09 P-1 (2) 2800/1 -10.856523 0.358869 2791.841625 14.760062 66724.422750 -0.00002287 down 2.490e-08 P1 (1) 3200/1 -10.689647 0.423436 3294.145640 15.498462 -32959.376820 -0.00005124 down 1.970e-06 P1 (1) 3200/2 -10.690839 0.412850 3211.790725 15.163965 48151.779650 -0.00003688 down 2.550e-06 P1 (1) 3200/3 -10.696698 0.428274 3331.783590 15.353232 -1194.074925 -0.00004805 down 1.820e-06 P1 (1) 3200/4 -10.710611 0.421575 3279.670145 15.434280 -30430.173820 -0.00005406 down 3.010e-07 P1 (1) 3600/1 -10.036730 0.459985 3578.482790 17.435834 -25052.109225 0.00002374 up 5.200e-05 P1 (1) 3600/2 -10.081863 0.460476 3582.301080 17.166914 -8547.129324 0.00002834 up 6.170e-05 P1 (1) 3600/3 -10.145805 0.458064 3563.534740 16.688834 30411.030385 0.00003599 up 2.560e-05 P1 (1) 3600/4 -10.071083 0.456412 3550.685605 17.144147 3948.433006 0.00003496 up 5.550e-05 P1 (1) 500/1 -11.138166 0.063350 492.831899 14.478839 -657.183850 0.00000031 up 1.680e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/99b25ac1-6f01-4b86-94de-aa9d68f6b497/Os2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/99b25ac1-6f01-4b86-94de-aa9d68f6b497/Os2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 9 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 3200 | 4 | 0 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3398.59 K Uncertainty = 107.47 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/99b25ac1-6f01-4b86-94de-aa9d68f6b497/Os2/Dir_lammps/cost_table.out Collected 68 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 68 Total wall time = 1:49:12 Total seconds = 6552 Total GPU hours = 1.82 ====================================