======================================================================================================= 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: -3.2000000000000001E-007 -1.1999999999999999E-007 -10.606063000000001 -1.1310000000000000E-005 10.224399160000001 -8.8000000000000004E-007 10.224412870000000 -1.1300000000000000E-005 2.9999999999999999E-007 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.606 10.224 10.224 90.000 90.000 90.000 In UNIT-cell, number of atoms: 30 total: 30 Inverse Matrix is: 2.7664782869147422E-009 1.0809416954153429E-007 9.7805127073396766E-002 -8.1150371045105617E-009 9.7805258221278349E-002 1.0818982781217111E-007 -9.4285693004086429E-002 -1.1065996474552014E-009 -2.9509209634400913E-009 In SUPER-cell, number of atoms: 60 total: 60 POSCAR_STRCT atoms = 60 Accepted radius = 11 with 60 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/04cae928-20bb-478d-b821-436f264b2188/Ta30/Dir_lammps ['Ta'] elements: ['Ta'] counts: [60] solid atom IDs: 1:60 liquid atom IDs: 61:120 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 = -6936.020020 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 15476.509130 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 4107.560650 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 21712.517100 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -24860.618100 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -2097.005951 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 13592.411700 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -30566.610000 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = -9450.920860 New scale = 1.0025000000000002 ============================== Iteration 4 Current scale = 1.0025000000000002 Pressure = 13592.690920 Step reduced to 0.0025 New scale = 1.0050000000000001 ============================== Iteration 5 Current scale = 1.0050000000000001 Pressure = 1810.754707 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 38163.792800 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -4597.825470 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/04cae928-20bb-478d-b821-436f264b2188/Ta30/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/04cae928-20bb-478d-b821-436f264b2188/Ta30/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 = 6628.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6630.6344239735990 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: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 34776.960500 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -5159.968864 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = 13815.964750 Step reduced to 0.0025 New scale = 1.0225000000000002 ============================== Iteration 4 Current scale = 1.0225000000000002 Pressure = 4602.038520 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/04cae928-20bb-478d-b821-436f264b2188/Ta30/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/04cae928-20bb-478d-b821-436f264b2188/Ta30/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 = 10805.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10782.845232225192 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: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 13276.776300 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -25901.310600 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = -6611.156663 New scale = 1.0150000000000003 ============================== Iteration 4 Current scale = 1.0150000000000003 Pressure = 13275.993850 Step reduced to 0.0025 New scale = 1.0175000000000003 ============================== Iteration 5 Current scale = 1.0175000000000003 Pressure = 3193.522179 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/04cae928-20bb-478d-b821-436f264b2188/Ta30/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/04cae928-20bb-478d-b821-436f264b2188/Ta30/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 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10407.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10423.547959285383 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 382.712042 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 7801.318169 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = -26509.998200 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 3 Current scale = 1.0225000000000004 Pressure = -9744.491777 New scale = 1.0175000000000005 ============================== Iteration 4 Current scale = 1.0175000000000005 Pressure = 7672.809940 Step reduced to 0.0025 New scale = 1.0200000000000005 ============================== Iteration 5 Current scale = 1.0200000000000005 Pressure = -1237.549650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = -3294.596450 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 2598.432900186378 STD_LMP = 108.64817554646807 SOLID (PBE present only): lammps_poteng_eV_per_atom = -11.45198875 PBE_energy_eV_per_atom = -11.45648000 N_solid_PBE = 4 SEM_lammps_solid_PBE = 1.88225833e-02 eV/atom SEM_PBE_solid = 1.80855207e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -11.22764375 PBE_energy_eV_per_atom = -11.23354480 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 7.21231080e-03 eV/atom SEM_PBE_liquid = 7.52793679e-03 eV/atom DH_LMP_raw_PBE = 0.22434500 eV/atom DH_LMP_PBE = 0.22434500 eV/atom DH_PBE = 0.22293519 eV/atom STD_DH_LMP_PBE = 2.01570600e-02 eV/atom STD_DH_PBE = 1.95896884e-02 eV/atom COV_DH_PBE_LMP = 3.93209416e-04 (eV/atom)^2 DH_raw_PBE = 0.22293519 eV/atom MT_PBE = 2582.10409425 K STD_PBE = 110.11567099 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2598.432900186378 STD_LMP = 108.64817554646807 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -11.45198875 R2SCAN_energy_eV_per_atom = -48.20765751 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 1.88225833e-02 eV/atom SEM_R2SCAN_solid = 1.92122097e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -11.22764375 R2SCAN_energy_eV_per_atom = -47.96451508 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 7.21231080e-03 eV/atom SEM_R2SCAN_liquid = 7.61210412e-03 eV/atom DH_LMP_raw_R2SCAN = 0.22434500 eV/atom DH_LMP_R2SCAN = 0.22434500 eV/atom DH_R2SCAN = 0.24314243 eV/atom STD_DH_LMP_R2SCAN = 2.01570600e-02 eV/atom STD_DH_R2SCAN = 2.06652639e-02 eV/atom COV_DH_R2SCAN_LMP = 4.14353556e-04 (eV/atom)^2 DH_raw_R2SCAN = 0.24314243 eV/atom MT_R2SCAN = 2816.15052023 K STD_R2SCAN = 121.20815899 K === DFT corrections end === Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = -4923.023292 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = -694.078230 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = -4458.164926 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/04cae928-20bb-478d-b821-436f264b2188/Ta30/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/04cae928-20bb-478d-b821-436f264b2188/Ta30/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 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2598.63 K Uncertainty = 109.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2598.5155408044093 109.03805713760804 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 0 4 4 current fit 1 2598.5155408044093 109.03805713760804 possibilities: current fit 0 2598.5155408044093 109.03805713760804 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 -11.667279 0.127287 993.009404 19.079581 -357.452038 0.00000029 up 2.270e-09 P4_2/mnm (136) 1500/1 -11.602855 0.192100 1498.636795 19.288469 -1155.667655 0.00000008 up 1.170e-07 2000/1 -11.535045 0.257934 2012.233875 19.417055 6949.224430 -0.00000211 down 5.090e-07 P1 (1) 2400/1 -11.453209 0.301718 2353.809620 19.728089 1667.808458 -0.00002602 down 8.690e-08 P1 (1) 2400/2 -11.468364 0.308337 2405.440455 19.609448 9151.331295 -0.00001498 down 1.730e-06 P1 (1) 2400/3 -11.404758 0.312085 2434.686130 19.948216 -5569.849907 -0.00001730 down 2.410e-06 P1 (1) 2400/4 -11.466458 0.305865 2386.162270 19.655389 5572.327260 -0.00002017 down 5.090e-08 P1 (1) 2800/1 -11.216521 0.358749 2798.723825 20.379790 325.795057 0.00000297 up 3.590e-05 P1 (1) 2800/2 -11.219725 0.359365 2803.530035 20.305790 3147.391040 0.00000839 up 1.920e-05 P1 (1) 2800/3 -11.228783 0.358202 2794.455080 20.398642 -3341.080840 -0.00000501 down 2.010e-05 P1 (1) 2800/4 -11.232350 0.356511 2781.266955 20.377201 -2322.631689 -0.00000248 down 2.120e-05 P1 (1) 500/1 -11.731390 0.064325 501.820566 18.866058 1660.250352 -0.00000003 down 2.420e-09 P4_2/mnm (136) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/04cae928-20bb-478d-b821-436f264b2188/Ta30/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/04cae928-20bb-478d-b821-436f264b2188/Ta30/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 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2598.43 K Uncertainty = 108.65 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/04cae928-20bb-478d-b821-436f264b2188/Ta30/Dir_lammps/cost_table.out Collected 44 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 44 Total wall time = 1:21:24 Total seconds = 4884 Total GPU hours = 1.36 ====================================