======================================================================================================= 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 11.682215680000001 8.7616617600000009 5.8411078400000003 0.0000000000000000 -5.8411078400000003 8.7616617600000009 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.682 10.530 10.530 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 0.0000000000000000 7.9015569337350489E-002 -5.2677046224900326E-002 -0.0000000000000000 5.2677046224900326E-002 7.9015569337350489E-002 8.5600200115463029E-002 -0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 52 52 total: 104 POSCAR_STRCT atoms = 104 Accepted radius = 11 with 104 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/53682b51-064e-43a5-976f-b0bf7437d498/ZnCu/Dir_lammps ['Zn', 'Cu'] elements: ['Zn', 'Cu'] counts: [52, 52] 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 = 28688.181900 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -54.930102 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 31857.202100 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 6505.404810 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = -12624.552530 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 4 Current scale = 1.0250000000000001 Pressure = -3547.208549 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 23446.629200 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = 5971.696443 New scale = 1.0450000000000002 ============================== Iteration 3 Current scale = 1.0450000000000002 Pressure = -7380.221654 Step reduced to 0.005 New scale = 1.0400000000000003 ============================== Iteration 4 Current scale = 1.0400000000000003 Pressure = -1964.078142 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 27947.294800 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = 16693.319510 New scale = 1.0600000000000003 ============================== Iteration 3 Current scale = 1.0600000000000003 Pressure = 6920.780944 New scale = 1.0700000000000003 ============================== Iteration 4 Current scale = 1.0700000000000003 Pressure = -407.652780 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/53682b51-064e-43a5-976f-b0bf7437d498/ZnCu/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/53682b51-064e-43a5-976f-b0bf7437d498/ZnCu/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 = 7598.48 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7594.5911163084183 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 10478.360460 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -7482.577773 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = 1109.000796 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/53682b51-064e-43a5-976f-b0bf7437d498/ZnCu/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/53682b51-064e-43a5-976f-b0bf7437d498/ZnCu/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 = 7345.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.9873009999999 7333.8955649533609 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: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -8783.552150 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = -2322.024510 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/53682b51-064e-43a5-976f-b0bf7437d498/ZnCu/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/53682b51-064e-43a5-976f-b0bf7437d498/ZnCu/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1274.68 K Uncertainty = 7356.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.6813775000001 7343.3533359892808 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 0 1 1 1500 0 1 1 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 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 952.233190 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 2842.241880 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 681.711193 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 1344.966350 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 359.788363 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -414.662895 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/53682b51-064e-43a5-976f-b0bf7437d498/ZnCu/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/53682b51-064e-43a5-976f-b0bf7437d498/ZnCu/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 | 2 | 2 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1140.42 K Uncertainty = 227.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1139.4663671875580 228.83714320320607 500 1 0 1 1000 1 0 1 1250 2 2 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 1 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 1 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 3574.953210 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1125, 1125, 1 Adaptive temp step = 100 1125 Wrote /data/qhong7/qhong7/sluschi_auto/53682b51-064e-43a5-976f-b0bf7437d498/ZnCu/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/53682b51-064e-43a5-976f-b0bf7437d498/ZnCu/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 1 | 0 | 1 1250 | 2 | 2 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1216.79 K Uncertainty = 100.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1216.8454302618791 99.312935642591995 500 1 0 1 1000 1 0 1 1125 1 0 1 1250 2 2 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K 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 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 5065.971900 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -14141.564490 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -5399.569839 New scale = 1.0250000000000004 ============================== Iteration 4 Current scale = 1.0250000000000004 Pressure = 5065.956990 Step reduced to 0.0025 New scale = 1.0275000000000003 ============================== Iteration 5 Current scale = 1.0275000000000003 Pressure = -300.758380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -228.670723 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 853.841770 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 Wrote /data/qhong7/qhong7/sluschi_auto/53682b51-064e-43a5-976f-b0bf7437d498/ZnCu/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/53682b51-064e-43a5-976f-b0bf7437d498/ZnCu/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 2 | 2 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1249.54 K Uncertainty = 34.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1249.7299871218784 34.959209057045115 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 2 2 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1249.7299871218784 34.959209057045115 possibilities: current fit 0 1249.7299871218784 34.959209057045115 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 -2.633831 0.131194 1019.866043 14.048952 -1209.149020 -0.00000081 down 9.360e-09 P1 (1) 1125/1 -2.585881 0.143002 1111.658170 14.417459 242.671910 0.00000432 up 6.990e-08 P1 (1) 1125/2 -2.606908 0.148059 1150.965830 14.297104 -3019.758671 0.00000020 up 6.840e-08 P1 (1) 1125/3 -2.604020 0.145960 1134.647895 14.319479 -3291.540579 0.00000101 up 1.170e-08 P1 (1) 1125/4 -2.605682 0.146869 1141.713530 14.298641 -2663.826600 0.00000038 up 5.750e-08 P1 (1) 1250/1 -2.553716 0.159697 1241.441245 14.715198 -333.048648 0.00000606 up 1.860e-06 P1 (1) 1250/2 -2.565908 0.162347 1262.039920 14.627006 -1919.489043 0.00000361 up 6.260e-08 P1 (1) 1250/3 -2.546298 0.158896 1235.207935 14.722473 3905.039688 0.00000651 up 4.630e-06 P1 (1) 1250/4 -2.549144 0.159263 1238.066525 14.716641 1797.440928 0.00000622 up 3.010e-06 P1 (1) 1375/1 -2.447985 0.177405 1379.094890 15.759432 1625.372768 0.00001588 up 3.500e-05 P1 (1) 1375/2 -2.467302 0.172586 1341.634320 15.325627 12479.611828 0.00001773 up 3.470e-05 P1 (1) 1375/3 -2.436586 0.175965 1367.897675 16.048512 -7060.372570 0.00001298 up 4.280e-05 P1 (1) 1375/4 -2.447207 0.172571 1341.515655 15.715447 3459.677280 0.00001584 up 4.200e-05 P1 (1) 1500/1 -2.411852 0.194077 1508.698495 16.368758 -6481.601516 0.00001144 up 7.250e-05 P1 (1) 2000/1 -2.320755 0.258653 2010.691690 17.373004 -512.063910 0.00000908 up 9.700e-05 P1 (1) 500/1 -2.711327 0.063948 497.111001 13.432612 320.005928 0.00000017 up 2.400e-09 Pm-3m (221) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/53682b51-064e-43a5-976f-b0bf7437d498/ZnCu/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/53682b51-064e-43a5-976f-b0bf7437d498/ZnCu/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 2 | 2 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1249.64 K Uncertainty = 35.06 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/53682b51-064e-43a5-976f-b0bf7437d498/ZnCu/Dir_lammps/cost_table.out Collected 49 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 49 Total wall time = 18:24:15 Total seconds = 66255 Total GPU hours = 18.40 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 1249.6444391015245 STD_LMP = 35.062639599434576 SOLID (PBE present only): lammps_poteng_eV_per_atom = -2.58663037 PBE_energy_eV_per_atom = -2.32406711 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -2.47104167 PBE_energy_eV_per_atom = -2.20937500 DH_LMP_raw_PBE = 0.11558869 eV/atom DH_LMP_PBE = 0.07855401 eV/atom DH_PBE = 0.07765742 eV/atom Cp_solid_PBE = 1.93845277e-04 eV/atom/K Cp_liquid_PBE = 2.50570967e-04 eV/atom/K Cp_avg_PBE = 2.22208122e-04 eV/atom/K DeltaT_PBE = 166.67 K DH_raw_PBE = 0.11469211 eV/atom MT_PBE = 1235.38142147 K