======================================================================================================= 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 -9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.426 9.426 9.426 90.000 90.000 90.000 In UNIT-cell, number of atoms: 24 32 total: 56 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 0.10609255599459012 0.0000000000000000 0.10609255599459012 -0.0000000000000000 -0.10609255599459012 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 24 32 total: 56 POSCAR_STRCT atoms = 56 Accepted radius = 11 with 56 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/Dir_lammps ['C', 'Zr'] elements: ['C', 'Zr'] counts: [24, 32] 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 = -3139.085486 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 = 12246.540840 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -31224.639900 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -9594.020740 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 12246.542480 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 1451.886062 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 17561.216450 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -23087.749940 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = -3132.546670 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 15457.989090 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -23910.052100 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = -5505.656760 New scale = 1.0075000000000005 ============================== Iteration 4 Current scale = 1.0075000000000005 Pressure = 15457.982390 Step reduced to 0.0025 New scale = 1.0100000000000005 ============================== Iteration 5 Current scale = 1.0100000000000005 Pressure = 4757.842840 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/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 = 6630.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6618.9867874087940 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: 1.0100000000000005 ============================== Iteration 1 Current scale = 1.0100000000000005 Pressure = 31903.887400 New scale = 1.0200000000000005 ============================== Iteration 2 Current scale = 1.0200000000000005 Pressure = -10935.653960 Step reduced to 0.005 New scale = 1.0150000000000006 ============================== Iteration 3 Current scale = 1.0150000000000006 Pressure = 9985.408300 Step reduced to 0.0025 New scale = 1.0175000000000005 ============================== Iteration 4 Current scale = 1.0175000000000005 Pressure = -733.529625 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/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 = 9742.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9736.7665531753792 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: 1.0175000000000005 ============================== Iteration 1 Current scale = 1.0175000000000005 Pressure = 36749.301600 New scale = 1.0275000000000005 ============================== Iteration 2 Current scale = 1.0275000000000005 Pressure = 6021.477965 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = -16123.444900 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 4 Current scale = 1.0325000000000006 Pressure = -4291.789310 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12713.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12754.299862052281 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 32314.078980 New scale = 1.0425000000000006 ============================== Iteration 2 Current scale = 1.0425000000000006 Pressure = 11059.098260 New scale = 1.0525000000000007 ============================== Iteration 3 Current scale = 1.0525000000000007 Pressure = -7556.568971 Step reduced to 0.005 New scale = 1.0475000000000008 ============================== Iteration 4 Current scale = 1.0475000000000008 Pressure = 1018.544902 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 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 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17739.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17706.570931517668 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0475000000000008 ============================== Iteration 1 Current scale = 1.0475000000000008 Pressure = -21359.965690 Step reduced to 0.005 New scale = 1.0425000000000009 ============================== Iteration 2 Current scale = 1.0425000000000009 Pressure = -7465.032577 New scale = 1.037500000000001 ============================== Iteration 3 Current scale = 1.037500000000001 Pressure = 2357.433354 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 4000 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3712.05 K Uncertainty = 17664.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17679.570801585247 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = -10240.003494 Step reduced to 0.005 New scale = 1.0275000000000007 ============================== Iteration 2 Current scale = 1.0275000000000007 Pressure = 5081.929494 Step reduced to 0.0025 New scale = 1.0300000000000007 ============================== Iteration 3 Current scale = 1.0300000000000007 Pressure = 544.491420 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = -8537.215310 Step reduced to 0.005 New scale = 1.0250000000000008 ============================== Iteration 2 Current scale = 1.0250000000000008 Pressure = 11349.248010 Step reduced to 0.0025 New scale = 1.0275000000000007 ============================== Iteration 3 Current scale = 1.0275000000000007 Pressure = 1270.901580 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0275000000000007 ============================== Iteration 1 Current scale = 1.0275000000000007 Pressure = 12114.254890 New scale = 1.0375000000000008 ============================== Iteration 2 Current scale = 1.0375000000000008 Pressure = -17000.771475 Step reduced to 0.005 New scale = 1.0325000000000009 ============================== Iteration 3 Current scale = 1.0325000000000009 Pressure = -4919.563336 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.037500000000001 ============================== Iteration 1 Current scale = 1.037500000000001 Pressure = 17368.112500 New scale = 1.047500000000001 ============================== Iteration 2 Current scale = 1.047500000000001 Pressure = -12625.295920 Step reduced to 0.005 New scale = 1.042500000000001 ============================== Iteration 3 Current scale = 1.042500000000001 Pressure = 3880.729820 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.042500000000001 ============================== Iteration 1 Current scale = 1.042500000000001 Pressure = -1938.824291 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.042500000000001 ============================== Iteration 1 Current scale = 1.042500000000001 Pressure = -5005.384130 Step reduced to 0.005 New scale = 1.0375000000000012 ============================== Iteration 2 Current scale = 1.0375000000000012 Pressure = -4651.592792 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 4 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 | 4 | 0 | 4 4000 | 1 | 3 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3988.55 K Uncertainty = 12440.26 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3988.5506708150733 12504.184709116711 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 1 3 4 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0475000000000008 ============================== Iteration 1 Current scale = 1.0475000000000008 Pressure = -2325.289319 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0475000000000008 ============================== Iteration 1 Current scale = 1.0475000000000008 Pressure = -23010.887630 Step reduced to 0.005 New scale = 1.0425000000000009 ============================== Iteration 2 Current scale = 1.0425000000000009 Pressure = 730.862990 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = 14916.193580 New scale = 1.0525000000000009 ============================== Iteration 2 Current scale = 1.0525000000000009 Pressure = -4766.937220 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 7 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 | 4 | 0 | 4 4000 | 1 | 3 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3916.54 K Uncertainty = 116.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3916.6300203890632 116.54994286790414 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 1 3 4 4400 0 4 4 current fit 1 3916.6300203890632 116.54994286790414 possibilities: current fit 0 3916.6300203890632 116.54994286790414 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 -9.438532 0.128211 1000.822822 15.348773 -544.153624 -0.00000023 down 6.950e-09 1500/1 -9.362621 0.187973 1467.320125 15.561987 -2854.295043 0.00000184 up 1.560e-08 2000/1 -9.296020 0.258077 2014.560230 15.727256 809.077612 -0.00000112 down 1.390e-08 2800/1 -9.164020 0.359588 2806.958735 16.099748 -305.253667 -0.00000003 down 2.510e-08 3600/1 -9.000225 0.474357 3702.848280 16.570087 686.698209 0.00000055 up 1.790e-07 3600/2 -8.995001 0.456849 3566.178415 16.469914 6068.544270 0.00000138 up 8.940e-08 3600/3 -8.998091 0.450730 3518.415015 16.559194 -847.543582 0.00000241 up 1.680e-08 3600/4 -9.009029 0.461968 3606.137910 16.491795 2736.632917 -0.00000146 down 1.170e-07 4000/1 -8.626719 0.512619 4001.524370 17.470391 4908.714765 0.00001624 up 5.780e-06 4000/2 -8.363351 0.504710 3939.780030 17.821527 13094.822177 0.00003581 up 6.440e-05 4000/3 -8.333779 0.509543 3977.506835 17.985254 11086.927535 0.00003397 up 6.460e-05 4000/4 -8.882872 0.516197 4029.453770 16.937785 2364.697027 -0.00000377 down 3.660e-07 4400/1 -8.224394 0.553474 4320.433385 18.749505 -1788.127001 0.00001125 up 2.230e-04 4400/2 -8.232139 0.550569 4297.756665 18.249211 19909.380335 0.00003070 up 1.450e-04 4400/3 -8.259441 0.561862 4385.912425 18.403637 13295.900855 0.00002425 up 1.430e-04 4400/4 -8.232937 0.559597 4368.235510 18.680775 9565.034225 0.00000659 up 1.230e-04 500/1 -9.506442 0.064304 501.962226 15.164952 1660.436782 -0.00000011 down 3.070e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 7 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 | 4 | 0 | 4 4000 | 1 | 3 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3916.94 K Uncertainty = 116.35 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/Dir_lammps/cost_table.out Collected 66 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 66 Total wall time = 6:18:31 Total seconds = 22711 Total GPU hours = 6.31 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3916.9425978139343 STD_LMP = 116.34999445454329 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.97329050 PBE_energy_eV_per_atom = -9.07598203 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.43360976 PBE_energy_eV_per_atom = -8.57383166 DH_LMP_raw_PBE = 0.53968074 eV/atom DH_LMP_PBE = 0.45385939 eV/atom DH_PBE = 0.41632901 eV/atom Cp_solid_PBE = 1.78794477e-04 eV/atom/K Cp_liquid_PBE = 5.67849461e-04 eV/atom/K Cp_avg_PBE = 2.68191715e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.50215036 eV/atom MT_PBE = 3593.04420751 K