======================================================================================================= 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: -8.9742068100000001 0.0000000000000000 6.5250820000000003 4.4871019199999997 -7.7718909599999995 6.5250820000000003 4.4871048900000003 7.7718909599999995 6.5250820000000003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.096 11.096 11.096 88.926 88.926 88.926 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -7.4286973855315755E-002 3.7143486927657877E-002 3.7143486927657877E-002 1.4194249091560590E-008 -6.4334414588605865E-002 6.4334400394356769E-002 5.1084926340133847E-002 5.1084926340133854E-002 5.1084926340133854E-002 In SUPER-cell, number of atoms: 54 108 total: 162 POSCAR_STRCT atoms = 162 Accepted radius = 11 with 162 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/11290f57-12ce-42dc-9535-d394b2ec9dc9/AlB2/Dir_lammps ['Al', 'B'] elements: ['Al', 'B'] counts: [54, 108] solid atom IDs: 1:162 liquid atom IDs: 163:324 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 = 21487.221700 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -23709.049100 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -2020.303284 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 45259.613700 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 277.611718 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 = 136381.202000 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 86764.552200 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = 55297.838540 New scale = 1.0450000000000002 ============================== Iteration 4 Current scale = 1.0450000000000002 Pressure = 36853.563500 New scale = 1.0550000000000002 ============================== Iteration 5 Current scale = 1.0550000000000002 Pressure = 2766.730710 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = 29494.691400 New scale = 1.0650000000000002 ============================== Iteration 2 Current scale = 1.0650000000000002 Pressure = 16910.443300 New scale = 1.0750000000000002 ============================== Iteration 3 Current scale = 1.0750000000000002 Pressure = 134.740835 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/11290f57-12ce-42dc-9535-d394b2ec9dc9/AlB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/11290f57-12ce-42dc-9535-d394b2ec9dc9/AlB2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7614.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7637.6014406624399 500 1 0 1 1000 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 106227.286400 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 68594.073600 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = 25856.123300 New scale = 1.0450000000000002 ============================== Iteration 4 Current scale = 1.0450000000000002 Pressure = 10244.396310 New scale = 1.0550000000000002 ============================== Iteration 5 Current scale = 1.0550000000000002 Pressure = -18963.432960 Step reduced to 0.005 New scale = 1.0500000000000003 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/11290f57-12ce-42dc-9535-d394b2ec9dc9/AlB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/11290f57-12ce-42dc-9535-d394b2ec9dc9/AlB2/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 1250 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1274.99 K Uncertainty = 7329.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.9873009999999 7336.7710908324016 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1375.0000000000000 K 1375, 1375, 1 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1000 ... Using closest available scale or default: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = -3835.696130 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/11290f57-12ce-42dc-9535-d394b2ec9dc9/AlB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/11290f57-12ce-42dc-9535-d394b2ec9dc9/AlB2/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 1250 | 1 | 0 | 1 1375 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1387.72 K Uncertainty = 7129.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1387.7171264999999 7149.3891349785081 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = -12361.010320 Step reduced to 0.005 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = 13167.050400 Step reduced to 0.0025 New scale = 1.0525000000000002 ============================== Iteration 3 Current scale = 1.0525000000000002 Pressure = 2123.992100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = -471.391556 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = -1214.975070 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = 15276.951600 New scale = 1.0650000000000002 ============================== Iteration 2 Current scale = 1.0650000000000002 === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 1349.1649012860148 STD_LMP = 36.08071594513297 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.41842741 PBE_energy_eV_per_atom = -5.40438589 N_solid_PBE = 5 SEM_lammps_solid_PBE = 2.84869093e-03 eV/atom SEM_PBE_solid = 3.32140941e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.38628086 PBE_energy_eV_per_atom = -5.37192853 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 1.06736623e-02 eV/atom SEM_PBE_liquid = 1.16659384e-02 eV/atom DH_LMP_raw_PBE = 0.03214654 eV/atom DH_LMP_PBE = 0.00631914 eV/atom DH_PBE = 0.00662995 eV/atom STD_DH_LMP_PBE = 1.10472669e-02 eV/atom STD_DH_PBE = 1.21295457e-02 eV/atom COV_DH_PBE_LMP = 1.32578147e-04 (eV/atom)^2 Cp_solid_PBE = 2.58274074e-04 eV/atom/K Cp_liquid_PBE = 2.58274074e-04 eV/atom/K Cp_avg_PBE = 2.58274074e-04 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.03245736 eV/atom MT_PBE = 1415.52611990 K STD_PBE = 387.96323491 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 1349.1649012860148 STD_LMP = 36.08071594513297 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -5.41842741 R2SCAN_energy_eV_per_atom = -6.81362797 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 2.84869093e-03 eV/atom SEM_R2SCAN_solid = 3.74565261e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -5.38628086 R2SCAN_energy_eV_per_atom = -6.77877470 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 1.06736623e-02 eV/atom SEM_R2SCAN_liquid = 1.19618531e-02 eV/atom DH_LMP_raw_R2SCAN = 0.03214654 eV/atom DH_LMP_R2SCAN = 0.00631914 eV/atom DH_R2SCAN = 0.00902586 eV/atom STD_DH_LMP_R2SCAN = 1.10472669e-02 eV/atom STD_DH_R2SCAN = 1.25345859e-02 eV/atom COV_DH_R2SCAN_LMP = 1.37129917e-04 (eV/atom)^2 Cp_solid_R2SCAN = 2.58274074e-04 eV/atom/K Cp_liquid_R2SCAN = 2.58274074e-04 eV/atom/K Cp_avg_R2SCAN = 2.58274074e-04 eV/atom/K DeltaT_R2SCAN = 100.00 K DH_raw_R2SCAN = 0.03485327 eV/atom MT_R2SCAN = 1927.06372706 K STD_R2SCAN = 810.82620475 K === DFT corrections end === Pressure = -16507.579540 Step reduced to 0.005 New scale = 1.0600000000000003 ============================== Iteration 3 Current scale = 1.0600000000000003 Pressure = -8293.056153 New scale = 1.0550000000000004 ============================== Iteration 4 Current scale = 1.0550000000000004 Pressure = -2201.045489 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = 3156.998320 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = 7691.195050 New scale = 1.0650000000000004 ============================== Iteration 2 Current scale = 1.0650000000000004 Pressure = -14371.174923 Step reduced to 0.005 New scale = 1.0600000000000005 ============================== Iteration 3 Current scale = 1.0600000000000005 Pressure = -1439.129809 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/11290f57-12ce-42dc-9535-d394b2ec9dc9/AlB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/11290f57-12ce-42dc-9535-d394b2ec9dc9/AlB2/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 1250 | 1 | 0 | 1 1375 | 1 | 3 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1259.09 K Uncertainty = 178.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1259.0436647370880 178.54275749731806 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 1 3 4 1500 0 4 4 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = -5219.828790 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = -1079.231100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 5373.522075 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = -19233.016008 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = 405.132692 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -631.592855 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Wrote /data/qhong7/qhong7/sluschi_auto/11290f57-12ce-42dc-9535-d394b2ec9dc9/AlB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/11290f57-12ce-42dc-9535-d394b2ec9dc9/AlB2/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 1250 | 4 | 0 | 4 1375 | 1 | 3 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1349.17 K Uncertainty = 36.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1349.1787713291756 36.008315840012600 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 1 3 4 1500 0 4 4 2000 0 1 1 current fit 1 1349.1787713291756 36.008315840012600 possibilities: current fit 0 1349.1787713291756 36.008315840012600 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 -5.519265 0.128717 998.881213 9.336417 4447.649322 -0.00000217 down 5.430e-08 P1 (1) 1250/1 -5.428163 0.161735 1255.110310 9.797612 3425.709333 -0.00000497 down 1.590e-06 P1 (1) 1250/2 -5.418273 0.162379 1260.109470 9.987749 -3372.696109 -0.00000203 down 2.240e-06 P1 (1) 1250/3 -5.414490 0.161887 1256.290525 9.927171 -5083.974372 -0.00000333 down 1.000e-06 P1 (1) 1250/4 -5.419413 0.162068 1257.692390 9.965630 -5118.323575 -0.00000399 down 1.940e-06 P1 (1) 1375/1 -5.386607 0.176610 1370.544460 10.080654 415.602821 -0.00000110 down 2.280e-06 P1 (1) 1375/2 -5.382081 0.178471 1384.989885 10.065684 -1532.583991 -0.00000102 down 3.930e-06 P1 (1) 1375/3 -5.375231 0.179936 1396.358100 10.176426 32.664868 -0.00000254 down 4.670e-06 P1 (1) 1375/4 -5.404539 0.178267 1383.405800 9.985900 -2333.869625 -0.00000307 down 3.790e-06 P1 (1) 1500/1 -5.364350 0.193919 1504.865175 10.139851 -1570.291715 -0.00000201 down 4.420e-06 P1 (1) 1500/2 -5.335592 0.193361 1500.537485 10.331495 -1530.325949 0.00000024 up 1.600e-05 P1 (1) 1500/3 -5.334416 0.193153 1498.922445 10.281379 485.194245 0.00000110 up 8.360e-06 P1 (1) 1500/4 -5.332893 0.191513 1486.193510 10.304434 -5350.345304 0.00000032 up 8.080e-06 P1 (1) 2000/1 -5.092522 0.256847 1993.204040 11.656531 16592.707923 0.00001159 up 8.730e-05 P1 (1) 500/1 -5.665172 0.063877 495.701523 8.761818 -535.750651 0.00000015 up 9.170e-10 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/11290f57-12ce-42dc-9535-d394b2ec9dc9/AlB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/11290f57-12ce-42dc-9535-d394b2ec9dc9/AlB2/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 1250 | 4 | 0 | 4 1375 | 1 | 3 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1349.16 K Uncertainty = 36.08 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/11290f57-12ce-42dc-9535-d394b2ec9dc9/AlB2/Dir_lammps/cost_table.out Collected 53 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 53 Total wall time = 2:56:44 Total seconds = 10604 Total GPU hours = 2.95 ====================================