======================================================================================================= 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: 4.3029141900000001 -2.9999999999999997E-008 -9.9371513300000007 9.3229801600000002 -4.0568263900000003 3.7264336800000000 -3.5857635800000001 -10.142066080000001 -1.2421466199999998 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.829 10.829 10.829 88.492 91.508 88.492 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 3.3767634244513428E-002 7.9453200434116883E-002 -3.1781279944501584E-002 -1.4045387268775461E-003 -3.2304613373348973E-002 -8.5677394039037333E-002 -8.6010642187172665E-002 3.4404256632973515E-002 -1.3761702256298079E-002 In SUPER-cell, number of atoms: 117 total: 117 POSCAR_STRCT atoms = 117 Accepted radius = 11 with 117 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/4ec255f0-3d09-4c48-95c7-1ef0058925f0/Co/Dir_lammps ['Co'] elements: ['Co'] counts: [117] solid atom IDs: 1:117 liquid atom IDs: 118:234 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 = 3773.386021 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 = 67465.725400 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 19763.427690 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -19850.341940 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = -792.934343 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 47055.516900 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 6753.960000 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = -30661.586800 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 4 Current scale = 1.0300000000000002 Pressure = -16549.253247 New scale = 1.0250000000000004 ============================== Iteration 5 Current scale = 1.0250000000000004 Pressure = 6904.474341 Step reduced to 0.0025 New scale = 1.0275000000000003 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 30488.634760 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = -6600.749690 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = 7445.831570 Step reduced to 0.0025 New scale = 1.0350000000000004 ============================== Iteration 4 Current scale = 1.0350000000000004 Pressure = -269.504438 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/4ec255f0-3d09-4c48-95c7-1ef0058925f0/Co/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4ec255f0-3d09-4c48-95c7-1ef0058925f0/Co/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 = 7262.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7243.9711769506757 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: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -14103.512160 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = 2076.098550 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/4ec255f0-3d09-4c48-95c7-1ef0058925f0/Co/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4ec255f0-3d09-4c48-95c7-1ef0058925f0/Co/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1539.20 K Uncertainty = 7287.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1539.1992590000000 7275.6453489222049 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -4020.764794 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/4ec255f0-3d09-4c48-95c7-1ef0058925f0/Co/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4ec255f0-3d09-4c48-95c7-1ef0058925f0/Co/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 1625 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1655.45 K Uncertainty = 7014.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1655.4482070000001 7028.1366908942291 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 3877.509660 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -1031.521510 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 1796.116951 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 188.818586 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = -2760.807191 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 1483.715150 Converged! Now running full trajectory... Completed! ============================== === DFT corrections begin === === PBE correction === N rows with PBE energy = 12 MT_LMP = 1650.9309785970008 STD_LMP = 38.37278636462999 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.86186197 PBE_energy_eV_per_atom = -6.68399703 N_solid_PBE = 7 SEM_lammps_solid_PBE = 3.44937016e-03 eV/atom SEM_PBE_solid = 4.32788972e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.66512333 PBE_energy_eV_per_atom = -6.47912170 N_liquid_PBE = 5 SEM_lammps_liquid_PBE = 6.82490416e-03 eV/atom SEM_PBE_liquid = 4.86962211e-03 eV/atom DH_LMP_raw_PBE = 0.19673863 eV/atom DH_LMP_PBE = 0.14462838 eV/atom DH_PBE = 0.15276507 eV/atom STD_DH_LMP_PBE = 7.64705638e-03 eV/atom STD_DH_PBE = 6.51489439e-03 eV/atom COV_DH_PBE_LMP = 4.56317614e-05 (eV/atom)^2 Cp_solid_PBE = 2.02650997e-04 eV/atom/K Cp_liquid_PBE = 5.57296581e-04 eV/atom/K Cp_avg_PBE = 3.03976496e-04 eV/atom/K DeltaT_PBE = 171.43 K DH_raw_PBE = 0.20487533 eV/atom MT_PBE = 1743.81126070 K STD_PBE = 55.80048955 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 1650.9309785970008 STD_LMP = 38.37278636462999 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -6.86186197 R2SCAN_energy_eV_per_atom = -12.49143516 N_solid_R2SCAN = 7 SEM_lammps_solid_R2SCAN = 3.44937016e-03 eV/atom SEM_R2SCAN_solid = 3.79184378e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -6.66512333 R2SCAN_energy_eV_per_atom = -12.26272658 N_liquid_R2SCAN = 5 SEM_lammps_liquid_R2SCAN = 6.82490416e-03 eV/atom SEM_R2SCAN_liquid = 5.81804822e-03 eV/atom DH_LMP_raw_R2SCAN = 0.19673863 eV/atom DH_LMP_R2SCAN = 0.14462838 eV/atom DH_R2SCAN = 0.17659833 eV/atom STD_DH_LMP_R2SCAN = 7.64705638e-03 eV/atom STD_DH_R2SCAN = 6.94462125e-03 eV/atom COV_DH_R2SCAN_LMP = 4.98545365e-05 (eV/atom)^2 Cp_solid_R2SCAN = 2.02650997e-04 eV/atom/K Cp_liquid_R2SCAN = 5.57296581e-04 eV/atom/K Cp_avg_R2SCAN = 3.03976496e-04 eV/atom/K DeltaT_R2SCAN = 171.43 K DH_raw_R2SCAN = 0.22870859 eV/atom MT_R2SCAN = 2015.86758632 K STD_R2SCAN = 63.05603832 K === DFT corrections end === Wrote /data/qhong7/qhong7/sluschi_auto/4ec255f0-3d09-4c48-95c7-1ef0058925f0/Co/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4ec255f0-3d09-4c48-95c7-1ef0058925f0/Co/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 3 | 1 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1641.57 K Uncertainty = 114.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1641.1117776399910 115.34747066946203 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 3 1 4 1750 0 4 4 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -9636.906210 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = 15026.864700 Step reduced to 0.0025 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = 4068.674203 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 1632.947281 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = -526.085737 Converged! Now running full trajectory... Completed! ============================== 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 Wrote /data/qhong7/qhong7/sluschi_auto/4ec255f0-3d09-4c48-95c7-1ef0058925f0/Co/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4ec255f0-3d09-4c48-95c7-1ef0058925f0/Co/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1625 | 3 | 1 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1650.81 K Uncertainty = 38.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1650.8804780182693 38.224184308332916 500 1 0 1 1000 1 0 1 1500 4 0 4 1625 3 1 4 1750 0 4 4 2000 0 1 1 current fit 1 1650.8804780182693 38.224184308332916 possibilities: current fit 0 1650.8804780182693 38.224184308332916 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 -6.940120 0.129392 1005.319996 11.314235 3076.107318 -0.00000125 down 1.360e-08 P1 (1) 1500/1 -6.870334 0.194354 1510.037485 11.447625 22139.510650 -0.00000627 down 2.200e-08 P1 (1) 1500/2 -6.867185 0.192523 1495.811405 11.468185 20943.397250 -0.00000628 down 5.900e-08 P1 (1) 1500/3 -6.863716 0.192711 1497.278725 11.509395 16071.803250 -0.00001189 down 2.840e-08 P1 (1) 1500/4 -6.866950 0.193096 1500.265110 11.499482 15782.758355 -0.00000411 down 2.310e-08 P1 (1) 1625/1 -6.833643 0.212995 1654.874480 11.747097 -3465.313286 -0.00001929 down 3.850e-08 P1 (1) 1625/2 -6.843207 0.206543 1604.741285 11.560998 18969.835785 -0.00000390 down 6.160e-08 P1 (1) 1625/3 -6.725571 0.208792 1622.221120 12.134402 -9820.429285 -0.00000369 down 3.790e-06 P1 (1) 1625/4 -6.845430 0.211295 1641.662795 11.563268 18181.005480 -0.00000761 down 1.990e-07 P1 (1) 1750/1 -6.649852 0.225852 1754.765845 12.391497 -8907.585070 0.00000298 up 3.950e-05 P1 (1) 1750/2 -6.649186 0.223100 1733.383795 12.341318 -967.922160 0.00000590 up 2.190e-05 P1 (1) 1750/3 -6.658327 0.222970 1732.373895 12.261328 3863.042645 0.00000611 up 2.640e-05 P1 (1) 1750/4 -6.662700 0.222512 1728.815790 12.341585 -7630.423389 0.00000360 up 1.480e-05 P1 (1) 2000/1 -6.591057 0.256750 1994.828610 12.645229 -9573.113050 0.00000339 up 6.290e-05 P1 (1) 500/1 -7.003342 0.063997 497.227197 11.107707 -1614.780431 0.00000002 up 2.190e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/4ec255f0-3d09-4c48-95c7-1ef0058925f0/Co/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4ec255f0-3d09-4c48-95c7-1ef0058925f0/Co/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1625 | 3 | 1 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1650.93 K Uncertainty = 38.37 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/4ec255f0-3d09-4c48-95c7-1ef0058925f0/Co/Dir_lammps/cost_table.out Collected 43 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 43 Total wall time = 1:44:29 Total seconds = 6269 Total GPU hours = 1.74 ====================================