======================================================================================================= 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) ======================================================================================================= *** Generate a supercell from the current unitcell *** The supercell is: 7.0458692000000003 7.0462305799999996 7.0462285800000002 -10.568803800000001 3.5231152899999998 7.0462285800000002 3.5229346000000001 -10.569345869999999 7.0462285800000002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.204 13.182 13.182 98.212 90.001 89.997 In UNIT-cell, number of atoms: 1 3 total: 4 Inverse Matrix is: 4.7309043621379360E-002 -5.9136304526724200E-002 1.1827260905344840E-002 4.7306617282645527E-002 1.1826654320661380E-002 -5.9133271603306913E-002 4.7306630710145563E-002 4.7306630710145556E-002 4.7306630710145563E-002 In SUPER-cell, number of atoms: 48 144 total: 192 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/cf5040dc-c7c0-48d3-96ad-5f2f84e7eca1/AlNi3/Dir_lammps ['Al', 'Ni'] elements: ['Al', 'Ni'] counts: [48, 144] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 15949.541500 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -27109.870700 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -6271.945184 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 15949.541300 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 4565.913050 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 1 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 36823.742900 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -8424.784250 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 13166.637520 Step reduced to 0.0025 New scale = 1.0100000000000002 ============================== Iteration 4 Current scale = 1.0100000000000002 Pressure = 2005.615280 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 1 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 37197.708000 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -3727.223278 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 1 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 39809.673100 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 7779.337160 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = -19147.742960 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 4 Current scale = 1.0350000000000004 Pressure = -6183.203836 New scale = 1.0300000000000005 ============================== Iteration 5 Current scale = 1.0300000000000005 Pressure = 7720.570400 Step reduced to 0.0025 New scale = 1.0325000000000004 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/cf5040dc-c7c0-48d3-96ad-5f2f84e7eca1/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cf5040dc-c7c0-48d3-96ad-5f2f84e7eca1/AlNi3/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 = 6642.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6620.3174699304063 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: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 63344.337400 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = 34596.995600 New scale = 1.0525000000000004 ============================== Iteration 3 Current scale = 1.0525000000000004 Pressure = 8731.228300 New scale = 1.0625000000000004 ============================== Iteration 4 Current scale = 1.0625000000000004 Pressure = -13105.891010 Step reduced to 0.005 New scale = 1.0575000000000006 ============================== Iteration 5 Current scale = 1.0575000000000006 Pressure = -5049.442177 New scale = 1.0525000000000007 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/cf5040dc-c7c0-48d3-96ad-5f2f84e7eca1/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cf5040dc-c7c0-48d3-96ad-5f2f84e7eca1/AlNi3/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 = 10801.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10817.201178471631 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: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 32507.864890 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = 5788.525677 New scale = 1.0525000000000004 ============================== Iteration 3 Current scale = 1.0525000000000004 Pressure = -18261.335490 Step reduced to 0.005 New scale = 1.0475000000000005 ============================== Iteration 4 Current scale = 1.0475000000000005 Pressure = -7992.678370 New scale = 1.0425000000000006 ============================== Iteration 5 Current scale = 1.0425000000000006 Pressure = 5918.848242 Step reduced to 0.0025 New scale = 1.0450000000000006 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/cf5040dc-c7c0-48d3-96ad-5f2f84e7eca1/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cf5040dc-c7c0-48d3-96ad-5f2f84e7eca1/AlNi3/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 2000 | 1 | 0 | 1 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10872.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10875.354393736650 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 3455.753810 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 1602.068961 Converged! Now running full trajectory... /data/qhong7/qhong7/sluschi_auto/cf5040dc-c7c0-48d3-96ad-5f2f84e7eca1/AlNi3/Dir_lammps ['Al', 'Ni'] elements: ['Al', 'Ni'] counts: [48, 144] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/cf5040dc-c7c0-48d3-96ad-5f2f84e7eca1/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cf5040dc-c7c0-48d3-96ad-5f2f84e7eca1/AlNi3/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 | 2 | 0 | 2 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2034.07 K Uncertainty = 10749.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2034.0722972999999 10712.937452067721 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 2 0 2 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 815.847343 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 3763.884420 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -6215.177878 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 2 Current scale = 1.0400000000000007 Pressure = 7715.462170 Step reduced to 0.0025 New scale = 1.0425000000000006 ============================== Iteration 3 Current scale = 1.0425000000000006 Pressure = 651.823607 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 5053.701991 New scale = 1.0525000000000007 ============================== Iteration 2 Current scale = 1.0525000000000007 Pressure = -20570.635910 Step reduced to 0.005 New scale = 1.0475000000000008 ============================== Iteration 3 Current scale = 1.0475000000000008 Pressure = -13649.151260 New scale = 1.0425000000000009 ============================== Iteration 4 Current scale = 1.0425000000000009 Pressure = -683.147916 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = 4084.041440 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/cf5040dc-c7c0-48d3-96ad-5f2f84e7eca1/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cf5040dc-c7c0-48d3-96ad-5f2f84e7eca1/AlNi3/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2197.30 K Uncertainty = 108.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2197.2599127566464 107.56517257241249 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 0 4 4 2800 0 1 1 current fit 1 2197.2599127566464 107.56517257241249 possibilities: current fit 0 2197.2599127566464 107.56517257241249 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 -5.563931 0.129993 1008.293257 11.786306 1233.992149 -0.00000045 down 2.390e-08 P1 (1) 1500/1 -5.482049 0.194422 1508.042845 12.109748 -559.049694 -0.00000007 down 1.920e-07 P1 (1) 2000/1 -5.372572 0.256299 1987.995440 12.525512 -391.959383 -0.00000241 down 4.650e-08 P1 (1) 2000/2 -5.361938 0.260224 2018.439005 12.573512 -671.722785 -0.00000075 down 1.480e-06 P1 (1) 2000/3 -5.371618 0.260111 2017.556625 12.539565 -1989.215867 -0.00000332 down 1.230e-07 P1 (1) 2000/4 -5.384889 0.258597 2005.814100 12.465408 3029.103871 -0.00000160 down 4.010e-07 P1 (1) 2400/1 -5.060882 0.308389 2392.031680 13.992710 -10281.158485 0.00001152 up 1.020e-04 P1 (1) 2400/2 -5.054758 0.308201 2390.573425 14.037536 -10541.272910 0.00001322 up 8.130e-05 P1 (1) 2400/3 -5.056135 0.305886 2372.613070 14.025370 -8973.396290 0.00001304 up 8.290e-05 P1 (1) 2400/4 -5.063473 0.307689 2386.600310 14.002027 -10932.292700 0.00001094 up 1.180e-04 P1 (1) 2800/1 -4.981569 0.361992 2807.806445 14.436833 -7547.029004 0.00001275 up 1.500e-04 P1 (1) 500/1 -5.634580 0.064267 498.492736 11.545098 -1579.006813 0.00000036 up 8.430e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/cf5040dc-c7c0-48d3-96ad-5f2f84e7eca1/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cf5040dc-c7c0-48d3-96ad-5f2f84e7eca1/AlNi3/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2197.24 K Uncertainty = 107.25 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/cf5040dc-c7c0-48d3-96ad-5f2f84e7eca1/AlNi3/Dir_lammps/cost_table.out Collected 49 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 49 Total wall time = 45:07:46 Total seconds = 162466 Total GPU hours = 45.13 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2197.2378163736525 STD_LMP = 107.25255028321003 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.37465046 PBE_energy_eV_per_atom = -5.18769329 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.05539674 PBE_energy_eV_per_atom = -4.89555540 DH_LMP_raw_PBE = 0.31925371 eV/atom DH_LMP_PBE = 0.23984723 eV/atom DH_PBE = 0.21273140 eV/atom Cp_solid_PBE = 1.72147331e-04 eV/atom/K Cp_liquid_PBE = 2.24885091e-04 eV/atom/K Cp_avg_PBE = 1.98516211e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.29213789 eV/atom MT_PBE = 1948.83004552 K