======================================================================================================= 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: 5.3049061799999997 7.5022719300000000 6.1255766800000000 2.6524500299999998 -7.5022719300000000 7.6569739100000005 9.7256569099999997 -2.5007573100000000 -4.5941855700000005 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.043 11.043 11.043 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 3.9985880419748050E-002 1.4280680546726396E-002 7.7115599619064959E-002 6.4626883464132576E-002 -6.2607292512894472E-002 -1.8176339162983182E-002 4.9469661052744252E-002 6.4310559368567527E-002 -4.4522694947469826E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/cf30e909-2efb-422f-bd5f-73e80222bc49/TiC/Dir_lammps ['Ti', 'C'] elements: ['Ti', 'C'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 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 = -1518.200209 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 = 26715.881100 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -34421.490500 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -5301.472730 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 26699.801600 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 10711.131807 New scale = 1.0050000000000001 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 69255.815800 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 34696.300770 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = -11903.150458 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 4 Current scale = 1.0200000000000002 Pressure = 9546.572790 Step reduced to 0.0025 New scale = 1.0225000000000002 ============================== Iteration 5 Current scale = 1.0225000000000002 Pressure = -18320.759770 Step reduced to 0.00125 New scale = 1.0212500000000002 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = 58512.453600 New scale = 1.0312500000000002 ============================== Iteration 2 Current scale = 1.0312500000000002 Pressure = 27394.831700 New scale = 1.0412500000000002 ============================== Iteration 3 Current scale = 1.0412500000000002 Pressure = -25284.877440 Step reduced to 0.005 New scale = 1.0362500000000003 ============================== Iteration 4 Current scale = 1.0362500000000003 Pressure = -5974.993780 New scale = 1.0312500000000004 ============================== Iteration 5 Current scale = 1.0312500000000004 Pressure = 21093.335800 Step reduced to 0.0025 New scale = 1.0337500000000004 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/cf30e909-2efb-422f-bd5f-73e80222bc49/TiC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cf30e909-2efb-422f-bd5f-73e80222bc49/TiC/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 = 6620.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6634.2351865081328 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: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = 59978.313030 New scale = 1.0437500000000004 ============================== Iteration 2 Current scale = 1.0437500000000004 Pressure = 16099.764870 New scale = 1.0537500000000004 ============================== Iteration 3 Current scale = 1.0537500000000004 Pressure = -11831.152000 Step reduced to 0.005 New scale = 1.0487500000000005 ============================== Iteration 4 Current scale = 1.0487500000000005 Pressure = -3936.555800 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/cf30e909-2efb-422f-bd5f-73e80222bc49/TiC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cf30e909-2efb-422f-bd5f-73e80222bc49/TiC/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 = 9748.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9720.3123123825026 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: 1.0487500000000005 ============================== Iteration 1 Current scale = 1.0487500000000005 Pressure = 37471.072400 New scale = 1.0587500000000005 ============================== Iteration 2 Current scale = 1.0587500000000005 Pressure = -90.521160 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/cf30e909-2efb-422f-bd5f-73e80222bc49/TiC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cf30e909-2efb-422f-bd5f-73e80222bc49/TiC/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 = 14284.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14295.662891369984 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: 1.0487500000000005 ============================== Iteration 1 Current scale = 1.0487500000000005 Pressure = 11843.879820 New scale = 1.0587500000000005 ============================== Iteration 2 Current scale = 1.0587500000000005 Pressure = -10092.151250 Step reduced to 0.005 New scale = 1.0537500000000006 ============================== Iteration 3 Current scale = 1.0537500000000006 Pressure = 9161.654730 Step reduced to 0.0025 New scale = 1.0562500000000006 ============================== Iteration 4 Current scale = 1.0562500000000006 Pressure = -6286.826830 Step reduced to 0.00125 New scale = 1.0550000000000006 ============================== Iteration 5 Current scale = 1.0550000000000006 Pressure = 57.532017 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/cf30e909-2efb-422f-bd5f-73e80222bc49/TiC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cf30e909-2efb-422f-bd5f-73e80222bc49/TiC/Dir_lammps/summary.out Collected 7 folders 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 = 14372.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14383.208517537567 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: 1.0487500000000005 ============================== Iteration 1 Current scale = 1.0487500000000005 Pressure = 1300.529460 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0487500000000005 ============================== Iteration 1 Current scale = 1.0487500000000005 Pressure = -2336.540848 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0487500000000005 ============================== Iteration 1 Current scale = 1.0487500000000005 Pressure = -1352.692080 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: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = -10905.088639 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 2 Current scale = 1.0500000000000007 Pressure = 8626.843067 Step reduced to 0.0025 New scale = 1.0525000000000007 ============================== Iteration 3 Current scale = 1.0525000000000007 Pressure = 3778.609684 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = 10814.026050 New scale = 1.0625000000000007 ============================== Iteration 2 Current scale = 1.0625000000000007 Pressure = -22547.857950 Step reduced to 0.005 New scale = 1.0575000000000008 ============================== Iteration 3 Current scale = 1.0575000000000008 Pressure = -8393.837320 New scale = 1.0525000000000009 ============================== Iteration 4 Current scale = 1.0525000000000009 Pressure = 5937.829590 Step reduced to 0.0025 New scale = 1.0550000000000008 ============================== Iteration 5 Current scale = 1.0550000000000008 === DFT corrections begin === === PBE correction === N rows with PBE energy = 5 MT_LMP = 2997.52965453386 STD_LMP = 106.40455618858441 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.87570975 PBE_energy_eV_per_atom = -8.88974111 N_solid_PBE = 4 SEM_lammps_solid_PBE = 1.20744182e-02 eV/atom SEM_PBE_solid = 1.08098281e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.46731098 PBE_energy_eV_per_atom = -8.52190429 N_liquid_PBE = 1 SEM_lammps_liquid_PBE = N/A SEM_PBE_liquid = N/A DH_LMP_raw_PBE = 0.40839877 eV/atom DH_LMP_PBE = 0.40839877 eV/atom DH_PBE = 0.36783682 eV/atom STD_DH_LMP_PBE = N/A STD_DH_PBE = N/A COV_DH_PBE_LMP = N/A DH_raw_PBE = 0.36783682 eV/atom MT_PBE = 2699.81659091 K STD_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 5 MT_LMP = 2997.52965453386 STD_LMP = 106.40455618858441 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.87570975 R2SCAN_energy_eV_per_atom = -11.93660280 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 1.20744182e-02 eV/atom SEM_R2SCAN_solid = 1.25127343e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.46731098 R2SCAN_energy_eV_per_atom = -11.52148959 N_liquid_R2SCAN = 1 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = 0.40839877 eV/atom DH_LMP_R2SCAN = 0.40839877 eV/atom DH_R2SCAN = 0.41511321 eV/atom STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A DH_raw_R2SCAN = 0.41511321 eV/atom MT_R2SCAN = 3046.81171671 K STD_R2SCAN = N/A === DFT corrections end === Pressure = 1985.879320 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0550000000000008 ============================== Iteration 1 Current scale = 1.0550000000000008 Pressure = 3023.652140 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/cf30e909-2efb-422f-bd5f-73e80222bc49/TiC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cf30e909-2efb-422f-bd5f-73e80222bc49/TiC/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 = 2997.89 K Uncertainty = 106.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.5296545338601 106.40455618858441 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 2997.5296545338601 106.40455618858441 possibilities: current fit 0 2997.5296545338601 106.40455618858441 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 -9.224458 0.129135 1002.828415 10.508799 -2242.312391 0.00000069 up 1.990e-09 P1 (1) 1500/1 -9.120385 0.198181 1539.026105 10.760180 331.223550 -0.00000125 down 2.530e-08 P1 (1) 2000/1 -8.922229 0.260519 2023.125150 11.170156 6098.074279 -0.00001368 down 4.220e-07 P1 (1) 2800/1 -8.856609 0.365842 2841.040975 11.498302 -31586.516650 -0.00004359 down 1.670e-07 P1 (1) 2800/2 -8.893094 0.368851 2864.406585 11.273274 -4939.299840 -0.00003101 down 5.070e-08 P1 (1) 2800/3 -8.820659 0.366953 2849.663490 11.550642 -16705.628155 -0.00003828 down 3.050e-07 P1 (1) 2800/4 -8.833642 0.366471 2845.920975 11.483563 -14940.380993 -0.00003321 down 4.970e-07 P1 (1) 3200/1 -8.472337 0.409351 3178.920475 12.356711 -8854.384970 -0.00000764 down 2.720e-05 P1 (1) 3200/2 -8.472933 0.411520 3195.759500 12.281906 -1374.937768 0.00000173 up 1.780e-05 P1 (1) 3200/3 -8.540437 0.409194 3177.697175 12.219137 -16361.123792 -0.00001510 down 6.300e-06 P1 (1) 3200/4 -8.494994 0.412165 3200.774435 12.252028 -7885.627480 -0.00000121 down 1.410e-05 P1 (1) 3600/1 -8.139640 0.459700 3569.917820 12.838026 23988.326110 0.00003586 up 8.010e-05 P1 (1) 500/1 -9.291275 0.063958 496.683807 10.345449 502.055809 0.00000010 up 7.170e-10 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/cf30e909-2efb-422f-bd5f-73e80222bc49/TiC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cf30e909-2efb-422f-bd5f-73e80222bc49/TiC/Dir_lammps/summary.out Collected 13 folders