======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -10.384714499999999 7.9723232099999990 8.2850855699999997 0.0000000000000000 7.9723262400000001 -8.2850855699999997 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.385 11.498 11.498 92.204 90.000 90.000 In UNIT-cell, number of atoms: 2 2 total: 4 Inverse Matrix is: 0.0000000000000000 6.2716963652029362E-002 6.2716963652029362E-002 0.0000000000000000 6.0349418336327454E-002 -6.0349395399642215E-002 -9.6295377210418281E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 60 60 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/b16023e9-e6a8-4b08-9713-448ed9b9365b/Ga2N2/Dir_lammps ['Ga', 'N'] elements: ['Ga', 'N'] counts: [60, 60] solid atom IDs: 1:120 liquid atom IDs: 121:240 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 = 13006.366620 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -29111.195900 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -8716.511650 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 13006.306450 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 2036.556938 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 20127.042300 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -22438.147700 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = -1736.353824 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 84062.912000 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = 44807.030400 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = 20790.079400 New scale = 1.0375000000000003 ============================== Iteration 4 Current scale = 1.0375000000000003 Pressure = -1090.262850 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 55095.669300 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = 29772.205500 New scale = 1.0575000000000003 ============================== Iteration 3 Current scale = 1.0575000000000003 Pressure = 21860.988800 New scale = 1.0675000000000003 ============================== Iteration 4 Current scale = 1.0675000000000003 Pressure = 15351.864220 New scale = 1.0775000000000003 ============================== Iteration 5 Current scale = 1.0775000000000003 Pressure = 1953.070166 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/b16023e9-e6a8-4b08-9713-448ed9b9365b/Ga2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b16023e9-e6a8-4b08-9713-448ed9b9365b/Ga2N2/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 = 7250.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7262.1015486734223 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: 1.0775000000000003 ============================== Iteration 1 Current scale = 1.0775000000000003 Pressure = -7089.599990 Step reduced to 0.005 New scale = 1.0725000000000005 ============================== Iteration 2 Current scale = 1.0725000000000005 Pressure = -6491.842050 New scale = 1.0675000000000006 ============================== Iteration 3 Current scale = 1.0675000000000006 Pressure = -5078.423352 New scale = 1.0625000000000007 ============================== Iteration 4 Current scale = 1.0625000000000007 Pressure = -30.279560 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b16023e9-e6a8-4b08-9713-448ed9b9365b/Ga2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b16023e9-e6a8-4b08-9713-448ed9b9365b/Ga2N2/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 = 7279.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1539.1992590000000 7271.0054582770063 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: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 27018.375700 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = 16148.818280 New scale = 1.0575000000000003 ============================== Iteration 3 Current scale = 1.0575000000000003 Pressure = 5478.015610 New scale = 1.0675000000000003 ============================== Iteration 4 Current scale = 1.0675000000000003 Pressure = -9729.042864 Step reduced to 0.005 New scale = 1.0625000000000004 ============================== Iteration 5 Current scale = 1.0625000000000004 Pressure = 734.691330 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b16023e9-e6a8-4b08-9713-448ed9b9365b/Ga2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b16023e9-e6a8-4b08-9713-448ed9b9365b/Ga2N2/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 = 7016.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1655.4482070000001 7000.7304998027612 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: 1.0625000000000004 ============================== Iteration 1 Current scale = 1.0625000000000004 Pressure = 1763.080450 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0625000000000004 ============================== Iteration 1 Current scale = 1.0625000000000004 Pressure = -845.978285 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0625000000000004 ============================== Iteration 1 Current scale = 1.0625000000000004 Pressure = 12825.837460 New scale = 1.0725000000000005 ============================== Iteration 2 Current scale = 1.0725000000000005 Pressure = -7791.795300 Step reduced to 0.005 New scale = 1.0675000000000006 ============================== Iteration 3 Current scale = 1.0675000000000006 Pressure = -1680.030300 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: 1.0625000000000007 ============================== Iteration 1 Current scale = 1.0625000000000007 Pressure = 8165.394010 New scale = 1.0725000000000007 ============================== Iteration 2 Current scale = 1.0725000000000007 Pressure = -6428.332605 Step reduced to 0.005 New scale = 1.0675000000000008 ============================== Iteration 3 Current scale = 1.0675000000000008 Pressure = -2836.491556 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0675000000000008 ============================== Iteration 1 Current scale = 1.0675000000000008 Pressure = 835.709300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0675000000000008 ============================== Iteration 1 Current scale = 1.0675000000000008 Pressure = 7907.801510 New scale = 1.0775000000000008 ============================== Iteration 2 Current scale = 1.0775000000000008 Pressure = -1420.253460 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b16023e9-e6a8-4b08-9713-448ed9b9365b/Ga2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b16023e9-e6a8-4b08-9713-448ed9b9365b/Ga2N2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 1 | 3 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1461.59 K Uncertainty = 238.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1461.6724148530704 239.08942535618985 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 3 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: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 24212.969030 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = 5412.150190 New scale = 1.0575000000000003 ============================== Iteration 3 Current scale = 1.0575000000000003 Pressure = -14693.248300 Step reduced to 0.005 New scale = 1.0525000000000004 ============================== Iteration 4 Current scale = 1.0525000000000004 Pressure = -7715.678537 New scale = 1.0475000000000005 ============================== Iteration 5 Current scale = 1.0475000000000005 Pressure = 1508.754010 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 1598.3537631929028 STD_LMP = 37.46238176541457 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.74368858 PBE_energy_eV_per_atom = -5.65369668 N_solid_PBE = 5 SEM_lammps_solid_PBE = 3.43548204e-02 eV/atom SEM_PBE_solid = 3.26932445e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.53647500 PBE_energy_eV_per_atom = -5.45711317 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 4.09815916e-02 eV/atom SEM_PBE_liquid = 3.81547539e-02 eV/atom DH_LMP_raw_PBE = 0.20721358 eV/atom DH_LMP_PBE = 0.12333958 eV/atom DH_PBE = 0.11270951 eV/atom STD_DH_LMP_PBE = 5.34765793e-02 eV/atom STD_DH_PBE = 5.02457309e-02 eV/atom COV_DH_PBE_LMP = 2.68562629e-03 (eV/atom)^2 Cp_solid_PBE = 8.38740000e-04 eV/atom/K Cp_liquid_PBE = 8.38740000e-04 eV/atom/K Cp_avg_PBE = 8.38740000e-04 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.19658351 eV/atom MT_PBE = 1460.59895211 K STD_PBE = 43.62587274 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 1598.3537631929028 STD_LMP = 37.46238176541457 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -5.74368858 R2SCAN_energy_eV_per_atom = -10.47724015 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 3.43548204e-02 eV/atom SEM_R2SCAN_solid = 4.16131164e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -5.53647500 R2SCAN_energy_eV_per_atom = -10.21926316 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 4.09815916e-02 eV/atom SEM_R2SCAN_liquid = 4.82232633e-02 eV/atom DH_LMP_raw_R2SCAN = 0.20721358 eV/atom DH_LMP_R2SCAN = 0.12333958 eV/atom DH_R2SCAN = 0.17410300 eV/atom STD_DH_LMP_R2SCAN = 5.34765793e-02 eV/atom STD_DH_R2SCAN = 6.36956402e-02 eV/atom COV_DH_R2SCAN_LMP = 3.39085554e-03 (eV/atom)^2 Cp_solid_R2SCAN = 8.38740000e-04 eV/atom/K Cp_liquid_R2SCAN = 8.38740000e-04 eV/atom/K Cp_avg_R2SCAN = 8.38740000e-04 eV/atom/K DeltaT_R2SCAN = 100.00 K DH_raw_R2SCAN = 0.25797700 eV/atom MT_R2SCAN = 2256.19521138 K STD_R2SCAN = 182.83554801 K === DFT corrections end === Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = 1715.884271 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = -13738.955533 Step reduced to 0.005 New scale = 1.0425000000000006 ============================== Iteration 2 Current scale = 1.0425000000000006 Pressure = 16218.116100 Step reduced to 0.0025 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = 13212.964790 New scale = 1.0475000000000005 ============================== Iteration 4 Current scale = 1.0475000000000005 Pressure = 14550.268378 New scale = 1.0500000000000005 ============================== Iteration 5 Current scale = 1.0500000000000005 Pressure = -6035.700642 Step reduced to 0.00125 New scale = 1.0487500000000005 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/b16023e9-e6a8-4b08-9713-448ed9b9365b/Ga2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b16023e9-e6a8-4b08-9713-448ed9b9365b/Ga2N2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1625 | 1 | 3 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1598.47 K Uncertainty = 37.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1598.3909326991388 37.431467798686462 500 1 0 1 1000 1 0 1 1500 4 0 4 1625 1 3 4 1750 0 4 4 2000 0 1 1 current fit 1 1598.3909326991388 37.431467798686462 possibilities: current fit 0 1598.3909326991388 37.431467798686462 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 -6.023146 0.128472 998.061477 12.009424 -1109.536870 0.00000005 up 1.770e-08 P2_1 (4) 1500/1 -5.795371 0.194507 1511.071560 12.308891 20106.964600 -0.00001372 down 1.720e-07 P1 (1) 1500/2 -5.790053 0.200927 1560.941020 12.540617 2234.974087 -0.00002135 down 8.920e-07 P1 (1) 1500/3 -5.770774 0.197331 1533.006315 12.823080 -22454.362100 -0.00001905 down 2.360e-06 P1 (1) 1500/4 -5.626889 0.193977 1506.950060 13.812186 -5576.023480 -0.00000538 down 2.950e-06 P1 (1) 1625/1 -5.648114 0.210887 1638.322580 13.542674 -53.264667 -0.00000863 down 7.660e-07 P1 (1) 1625/2 -5.600499 0.213952 1662.132060 13.961692 -9512.380460 -0.00001106 down 5.990e-06 P1 (1) 1625/3 -5.493966 0.207566 1612.518100 15.056253 -4651.716260 -0.00000302 down 1.040e-05 P1 (1) 1625/4 -5.511743 0.207180 1609.518405 14.678297 -2189.255998 -0.00000064 down 7.380e-06 P1 (1) 1750/1 -5.579134 0.227519 1767.529670 14.058300 -1670.825695 -0.00000379 down 1.110e-05 P1 (1) 1750/2 -5.432156 0.228388 1774.279890 15.508829 -67.878967 0.00000314 up 3.840e-06 P1 (1) 1750/3 -5.501464 0.221949 1724.253570 14.811527 -342.830213 -0.00000676 down 1.610e-05 P1 (1) 1750/4 -5.498772 0.226827 1762.149390 14.882897 -2081.744490 -0.00000972 down 1.140e-05 P1 (1) 2000/1 -5.390985 0.254614 1978.022100 15.775065 7812.597315 0.00000145 up 2.510e-05 P1 (1) 500/1 -6.092549 0.064277 499.349362 11.876347 -672.978351 0.00000006 up 4.710e-10 P2_1 (4) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/b16023e9-e6a8-4b08-9713-448ed9b9365b/Ga2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b16023e9-e6a8-4b08-9713-448ed9b9365b/Ga2N2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1625 | 1 | 3 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1598.35 K Uncertainty = 37.46 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/b16023e9-e6a8-4b08-9713-448ed9b9365b/Ga2N2/Dir_lammps/cost_table.out Collected 63 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 63 Total wall time = 2:04:45 Total seconds = 7485 Total GPU hours = 2.08 ====================================