======================================================================================================= 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: -6.8347436399999992 -2.3676210800000002 7.9240506899999996 8.2016939999999998 -4.7352421600000003 5.2827004600000000 2.7338956199999993 9.4704843200000006 5.2827004600000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.729 10.844 11.184 87.408 89.641 91.470 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -5.7754443098687644E-002 6.7380183615135578E-002 1.9251481032895878E-002 -2.2229743115031911E-002 -4.4459446834644333E-002 7.7804061507192185E-002 6.9741045403051122E-002 4.4833529187675719E-002 3.9852025944600633E-002 In SUPER-cell, number of atoms: 76 76 total: 152 POSCAR_STRCT atoms = 152 Accepted radius = 11 with 152 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/ecb8230d-669c-4c54-aa74-5f2289de0fe6/VN/Dir_lammps ['V', 'N'] elements: ['V', 'N'] counts: [76, 76] solid atom IDs: 1:152 liquid atom IDs: 153:304 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 = -5483.939460 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 35519.227700 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 14626.407470 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -5483.922260 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 4464.771622 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 = 37082.218500 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -44794.467000 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -5112.950448 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 37082.225000 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 16102.863610 New scale = 1.00375 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00375 ============================== Iteration 1 Current scale = 1.00375 Pressure = 31479.977800 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -40265.198200 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -7415.011616 New scale = 1.0037500000000001 ============================== Iteration 4 Current scale = 1.0037500000000001 Pressure = 38380.357600 Step reduced to 0.0025 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = 20201.867970 New scale = 1.00875 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00875 ============================== Iteration 1 Current scale = 1.00875 Pressure = 195131.946000 New scale = 1.01875 ============================== Iteration 2 Current scale = 1.01875 Pressure = 142400.961000 New scale = 1.02875 ============================== Iteration 3 Current scale = 1.02875 Pressure = 83333.185900 New scale = 1.03875 ============================== Iteration 4 Current scale = 1.03875 Pressure = 24329.688200 New scale = 1.04875 ============================== Iteration 5 Current scale = 1.04875 Pressure = -12926.528820 Step reduced to 0.005 New scale = 1.0437500000000002 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/ecb8230d-669c-4c54-aa74-5f2289de0fe6/VN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ecb8230d-669c-4c54-aa74-5f2289de0fe6/VN/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 = 6607.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6627.3096381800642 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: 1.0437500000000002 ============================== Iteration 1 Current scale = 1.0437500000000002 Pressure = 88318.374600 New scale = 1.0537500000000002 ============================== Iteration 2 Current scale = 1.0537500000000002 Pressure = 30689.838800 New scale = 1.0637500000000002 ============================== Iteration 3 Current scale = 1.0637500000000002 Pressure = 18604.029000 New scale = 1.0737500000000002 ============================== Iteration 4 Current scale = 1.0737500000000002 Pressure = -8973.169160 Step reduced to 0.005 New scale = 1.0687500000000003 ============================== Iteration 5 Current scale = 1.0687500000000003 Pressure = 8028.703020 Step reduced to 0.0025 New scale = 1.0712500000000003 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ecb8230d-669c-4c54-aa74-5f2289de0fe6/VN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ecb8230d-669c-4c54-aa74-5f2289de0fe6/VN/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 2000 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10788.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10833.007473905058 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0437500000000002 ============================== Iteration 1 Current scale = 1.0437500000000002 Pressure = 42042.048500 New scale = 1.0537500000000002 ============================== Iteration 2 Current scale = 1.0537500000000002 Pressure = 10712.089890 New scale = 1.0637500000000002 ============================== Iteration 3 Current scale = 1.0637500000000002 Pressure = -15297.871470 Step reduced to 0.005 New scale = 1.0587500000000003 ============================== Iteration 4 Current scale = 1.0587500000000003 Pressure = -7272.994326 New scale = 1.0537500000000004 ============================== Iteration 5 Current scale = 1.0537500000000004 Pressure = 13171.420180 Step reduced to 0.0025 New scale = 1.0562500000000004 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ecb8230d-669c-4c54-aa74-5f2289de0fe6/VN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ecb8230d-669c-4c54-aa74-5f2289de0fe6/VN/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 2000 | 1 | 0 | 1 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10870.27 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10860.050469937007 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0437500000000002 ============================== Iteration 1 Current scale = 1.0437500000000002 Pressure = 9359.296155 New scale = 1.0537500000000002 ============================== Iteration 2 Current scale = 1.0537500000000002 Pressure = -16989.409800 Step reduced to 0.005 New scale = 1.0487500000000003 ============================== Iteration 3 Current scale = 1.0487500000000003 Pressure = -3578.496900 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0487500000000003 ============================== Iteration 1 Current scale = 1.0487500000000003 Pressure = -8575.819910 Step reduced to 0.005 New scale = 1.0437500000000004 ============================== Iteration 2 Current scale = 1.0437500000000004 Pressure = 16050.155600 Step reduced to 0.0025 New scale = 1.0462500000000003 ============================== Iteration 3 Current scale = 1.0462500000000003 Pressure = -13534.521140 Step reduced to 0.00125 New scale = 1.0450000000000004 ============================== Iteration 4 Current scale = 1.0450000000000004 Pressure = 1790.817340 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 1541.476980 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0562500000000004 ============================== Iteration 1 Current scale = 1.0562500000000004 === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 2319.164794351789 STD_LMP = 112.64277993131168 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.33983474 PBE_energy_eV_per_atom = -9.32852703 N_solid_PBE = 5 SEM_lammps_solid_PBE = 6.88491703e-03 eV/atom SEM_PBE_solid = 8.49199498e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.19158794 PBE_energy_eV_per_atom = -9.20851495 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 2.67346882e-02 eV/atom SEM_PBE_liquid = 3.07296800e-02 eV/atom DH_LMP_raw_PBE = 0.14824680 eV/atom DH_LMP_PBE = 0.02948871 eV/atom DH_PBE = 0.00125399 eV/atom STD_DH_LMP_PBE = 2.76069852e-02 eV/atom STD_DH_PBE = 3.18814556e-02 eV/atom COV_DH_PBE_LMP = 8.63604350e-04 (eV/atom)^2 Cp_solid_PBE = 3.71119038e-04 eV/atom/K Cp_liquid_PBE = 3.71119038e-04 eV/atom/K Cp_avg_PBE = 3.71119038e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.12001209 eV/atom MT_PBE = 98.62135920 K STD_PBE = 2416.82263843 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2319.164794351789 STD_LMP = 112.64277993131168 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.33983474 R2SCAN_energy_eV_per_atom = -12.44423872 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 6.88491703e-03 eV/atom SEM_R2SCAN_solid = 8.04886563e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.19158794 R2SCAN_energy_eV_per_atom = -12.31095349 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 2.67346882e-02 eV/atom SEM_R2SCAN_liquid = 3.20155316e-02 eV/atom DH_LMP_raw_R2SCAN = 0.14824680 eV/atom DH_LMP_R2SCAN = 0.02948871 eV/atom DH_R2SCAN = 0.01452714 eV/atom STD_DH_LMP_R2SCAN = 2.76069852e-02 eV/atom STD_DH_R2SCAN = 3.30117933e-02 eV/atom COV_DH_R2SCAN_LMP = 9.07550080e-04 (eV/atom)^2 Cp_solid_R2SCAN = 3.71119038e-04 eV/atom/K Cp_liquid_R2SCAN = 3.71119038e-04 eV/atom/K Cp_avg_R2SCAN = 3.71119038e-04 eV/atom/K DeltaT_R2SCAN = 320.00 K DH_raw_R2SCAN = 0.13328523 eV/atom MT_R2SCAN = 1142.49926789 K STD_R2SCAN = 1535.22725493 K === DFT corrections end === Pressure = -6110.987240 Step reduced to 0.005 New scale = 1.0512500000000005 ============================== Iteration 2 Current scale = 1.0512500000000005 Pressure = 13666.867900 Step reduced to 0.0025 New scale = 1.0537500000000004 ============================== Iteration 3 Current scale = 1.0537500000000004 Pressure = -891.548230 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0537500000000004 ============================== Iteration 1 Current scale = 1.0537500000000004 Pressure = 2110.806438 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0537500000000004 ============================== Iteration 1 Current scale = 1.0537500000000004 Pressure = 5082.404470 New scale = 1.0637500000000004 ============================== Iteration 2 Current scale = 1.0637500000000004 Pressure = -11755.962580 Step reduced to 0.005 New scale = 1.0587500000000005 ============================== Iteration 3 Current scale = 1.0587500000000005 Pressure = -7524.803467 New scale = 1.0537500000000006 ============================== Iteration 4 Current scale = 1.0537500000000006 Pressure = 1718.199540 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ecb8230d-669c-4c54-aa74-5f2289de0fe6/VN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ecb8230d-669c-4c54-aa74-5f2289de0fe6/VN/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 1 | 3 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2373.13 K Uncertainty = 9562.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2373.1287594102000 9580.7610133869075 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 1 3 4 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0712500000000003 ============================== Iteration 1 Current scale = 1.0712500000000003 Pressure = 8683.537900 New scale = 1.0812500000000003 ============================== Iteration 2 Current scale = 1.0812500000000003 Pressure = -21282.006886 Step reduced to 0.005 New scale = 1.0762500000000004 ============================== Iteration 3 Current scale = 1.0762500000000004 Pressure = -10725.513450 New scale = 1.0712500000000005 ============================== Iteration 4 Current scale = 1.0712500000000005 Pressure = 4086.377346 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0712500000000005 ============================== Iteration 1 Current scale = 1.0712500000000005 Pressure = -3273.920120 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0712500000000005 ============================== Iteration 1 Current scale = 1.0712500000000005 Pressure = 2252.813740 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /data/qhong7/qhong7/sluschi_auto/ecb8230d-669c-4c54-aa74-5f2289de0fe6/VN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ecb8230d-669c-4c54-aa74-5f2289de0fe6/VN/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2318.61 K Uncertainty = 112.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2319.3798600614382 111.72586273625726 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 1 3 4 2800 0 4 4 current fit 1 2319.3798600614382 111.72586273625726 possibilities: current fit 0 2319.3798600614382 111.72586273625726 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 -9.736965 0.128475 997.204639 8.873283 -2308.512390 0.00000071 up 9.430e-10 P-6m2 (187) 1500/1 -9.664722 0.192459 1493.845345 8.991368 -3129.104517 0.00000038 up 2.540e-09 P1 (1) 2000/1 -9.388098 0.259684 2015.632445 9.640891 7460.158110 -0.00000894 down 2.470e-06 P1 (1) 2000/2 -9.380221 0.258640 2007.528110 9.770228 11847.607360 -0.00000521 down 7.660e-07 P1 (1) 2000/3 -9.349348 0.254828 1977.943825 9.858592 15783.981870 -0.00000380 down 5.490e-07 P1 (1) 2000/4 -9.366232 0.254593 1976.115915 9.811223 16630.838745 -0.00000781 down 7.360e-07 P1 (1) 2400/1 -9.145707 0.311640 2418.909110 10.482245 5082.295844 0.00000209 up 1.010e-05 P1 (1) 2400/2 -9.187461 0.311545 2418.175120 10.706106 -32263.892720 -0.00000556 down 7.140e-06 P1 (1) 2400/3 -9.227623 0.305584 2371.903065 10.195258 -698.617480 -0.00000638 down 2.330e-06 P1 (1) 2400/4 -9.204213 0.306286 2377.350660 10.236405 625.959669 -0.00000119 down 7.770e-06 P1 (1) 2800/1 -8.927856 0.360195 2795.785200 11.704189 2935.207388 0.00000831 up 5.790e-05 P1 (1) 2800/2 -8.923096 0.356664 2768.380690 11.756197 -1089.518739 0.00000931 up 5.390e-05 P1 (1) 2800/3 -8.933998 0.364571 2829.753660 11.683120 274.768380 0.00000766 up 5.510e-05 P1 (1) 2800/4 -8.918732 0.354438 2751.099520 11.743261 4632.917722 0.00001005 up 5.430e-05 P1 (1) 500/1 -9.805497 0.064568 501.166508 8.758907 -209.334777 0.00000020 up 6.030e-10 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/ecb8230d-669c-4c54-aa74-5f2289de0fe6/VN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ecb8230d-669c-4c54-aa74-5f2289de0fe6/VN/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2319.16 K Uncertainty = 112.64 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/ecb8230d-669c-4c54-aa74-5f2289de0fe6/VN/Dir_lammps/cost_table.out Collected 67 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 67 Total wall time = 3:01:23 Total seconds = 10883 Total GPU hours = 3.02 ====================================