======================================================================================================= 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: -9.3662351299999997 -3.7299605599999999 6.5204041600000000 -0.35469900000000010 -11.288022880000000 -5.3875970899999999 6.7100366300000012 -3.6318191400000002 7.5610651799999999 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.006 12.513 10.742 90.904 90.000 86.070 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: -6.5174139438847839E-002 2.8087915267483907E-003 5.8205339657898550E-002 -2.0791038885158878E-002 -7.1171598117695495E-002 -3.2783465367776918E-002 4.7851931095215405E-002 -3.6678623936786350E-002 6.4855468133352287E-002 In SUPER-cell, number of atoms: 44 total: 44 POSCAR_STRCT atoms = 44 Too few atoms: 44 < 50. Increasing radius from 11 to 12 Generating solid with radius = 12 *** Generate a supercell from the current unitcell *** The supercell is: -5.5950112200000000 -3.8771725500000001 -10.254863719999999 -10.552073120000001 3.7299604600000000 4.3469360899999998 0.21307384000000010 11.189881540000000 -4.3469361299999996 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.308 12.006 12.006 81.787 90.000 90.000 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: -3.6931032087433445E-002 -7.4940193251461742E-002 1.2183862121577476E-002 -2.5592088499945712E-002 1.5093551080319418E-002 7.5467886341919074E-002 -6.7689394713425791E-002 3.5180469481681173E-002 -3.5180463871105204E-002 In SUPER-cell, number of atoms: 48 total: 48 POSCAR_STRCT atoms = 48 Too few atoms: 48 < 50. Increasing radius from 12 to 13 Generating solid with radius = 13 *** Generate a supercell from the current unitcell *** The supercell is: 10.906772119999999 7.5580624200000006 1.0406610000000001 -5.3111248000000009 7.3617796599999998 -9.7345332399999993 -5.0278744800000004 7.5580623399999993 9.7345331999999996 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.310 13.310 13.310 94.019 85.981 94.019 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 6.2027543730236334E-002 -2.8062667765399053E-002 -3.4693663364485226E-002 4.2983211880772684E-002 4.7578258276546284E-002 4.2983179145692184E-002 -1.3357693196802990E-003 -5.1434927889621493E-002 5.1434933500197469E-002 In SUPER-cell, number of atoms: 64 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 13 with 64 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/c68c890d-ebeb-4094-a728-be8ce85a319c/Bi2/Dir_lammps ['Bi'] elements: ['Bi'] counts: [64] 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 = 1824.799256 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 = 7247.189240 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -196.224493 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 10142.196300 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 4274.561060 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 10676.816230 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 4656.416190 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/c68c890d-ebeb-4094-a728-be8ce85a319c/Bi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c68c890d-ebeb-4094-a728-be8ce85a319c/Bi2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 0 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 0.00 K Uncertainty = 2283.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 0.0000000000000000 2293.8197202107172 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 250.0 K 250, 250, 1 Adaptive temp step = 100 250 Start running job (temp, id) 250 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -4714.480990 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c68c890d-ebeb-4094-a728-be8ce85a319c/Bi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c68c890d-ebeb-4094-a728-be8ce85a319c/Bi2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 252.43 K Uncertainty = 2089.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 252.43026114099999 2085.3847674766544 250 1 0 1 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 375.00000000000000 K 375, 375, 1 Adaptive temp step = 100 375 Start running job (temp, id) 375 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -703.413021 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c68c890d-ebeb-4094-a728-be8ce85a319c/Bi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c68c890d-ebeb-4094-a728-be8ce85a319c/Bi2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 0 | 1 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 251.55 K Uncertainty = 1286.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 251.55363769000002 1288.9836196146412 250 1 0 1 375 0 1 1 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K 250, 250, 4 Adaptive temp step = 100 250 Start running job (temp, id) 250 1100 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -4227.027800 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1200 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -4549.977150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1300 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -3721.465408 Converged! Now running full trajectory... Completed! ============================== 375, 375, 4 Adaptive temp step = 100 375 Start running job (temp, id) 375 1100 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -764.573170 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1200 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -1450.487714 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1300 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 51.370809 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c68c890d-ebeb-4094-a728-be8ce85a319c/Bi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c68c890d-ebeb-4094-a728-be8ce85a319c/Bi2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 4 | 0 | 4 375 | 1 | 3 | 4 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 363.49 K Uncertainty = 70.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 363.44816247063920 70.330575563897440 250 4 0 4 375 1 3 4 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K 250, 250, 4 Adaptive temp step = 100 250 375, 375, 4 Adaptive temp step = 100 375 375, 375, 4 Adaptive temp step = 100 375 500, 500, 4 Adaptive temp step = 100 500 Start running job (temp, id) 500 1100 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 1710.195851 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1200 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 586.047315 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1300 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 1583.395434 Converged! Now running full trajectory... Completed! ============================== 375, 375, 4 Adaptive temp step = 100 375 500, 500, 4 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/c68c890d-ebeb-4094-a728-be8ce85a319c/Bi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c68c890d-ebeb-4094-a728-be8ce85a319c/Bi2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 4 | 0 | 4 375 | 1 | 3 | 4 500 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 348.58 K Uncertainty = 33.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 348.66063004086777 33.138803484017160 250 4 0 4 375 1 3 4 500 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 348.66063004086777 33.138803484017160 possibilities: current fit 0 348.66063004086777 33.138803484017160 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 -3.639328 0.127306 992.637982 38.789078 -219.396445 0.00000255 up 6.480e-05 1500/1 -3.571221 0.193925 1512.084585 41.896366 -1016.668473 0.00000321 up 1.160e-04 2000/1 -3.517018 0.255388 1991.325395 43.930159 2041.905445 0.00000493 up 1.890e-04 250/1 -3.850212 0.031858 248.408026 36.737254 3619.314140 -0.00000035 down 1.580e-07 250/2 -3.850274 0.032129 250.516617 36.929406 1984.128893 -0.00000185 down 1.800e-07 250/3 -3.850256 0.032362 252.335107 37.297221 -758.524461 -0.00000656 down 3.250e-07 250/4 -3.849471 0.032115 250.410918 37.338205 -1304.267372 -0.00000944 down 3.920e-07 375/1 -3.793571 0.049162 383.327353 36.869887 1196.737728 -0.00000415 down 5.480e-06 375/2 -3.828827 0.048168 375.580294 38.067874 -4515.624389 -0.00000755 down 4.690e-07 375/3 -3.781755 0.049550 386.356023 36.609695 -552.805313 -0.00000287 down 3.800e-06 375/4 -3.785390 0.048773 380.294905 36.463931 901.459615 -0.00000264 down 4.720e-06 500/1 -3.735020 0.063412 494.439496 36.139635 -891.035673 0.00000209 up 6.980e-06 500/2 -3.724255 0.064463 502.630770 35.973538 2010.381220 0.00000319 up 1.930e-05 500/3 -3.725893 0.064059 499.481741 35.974386 1178.882360 0.00000077 up 1.130e-05 500/4 -3.731004 0.063528 495.344770 36.499753 -1748.141944 0.00000250 up 7.440e-06 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/c68c890d-ebeb-4094-a728-be8ce85a319c/Bi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c68c890d-ebeb-4094-a728-be8ce85a319c/Bi2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 4 | 0 | 4 375 | 1 | 3 | 4 500 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 348.70 K Uncertainty = 33.06 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/c68c890d-ebeb-4094-a728-be8ce85a319c/Bi2/Dir_lammps/cost_table.out Collected 33 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 33 Total wall time = 2:08:43 Total seconds = 7723 Total GPU hours = 2.15 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 348.70232465776866 STD_LMP = 33.05611496840454 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.84576333 PBE_energy_eV_per_atom = -3.82392861 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.79173029 PBE_energy_eV_per_atom = -3.76410825 DH_LMP_raw_PBE = 0.05403304 eV/atom DH_LMP_PBE = 0.03662326 eV/atom DH_PBE = 0.04241057 eV/atom Cp_solid_PBE = 1.86434062e-04 eV/atom/K Cp_liquid_PBE = 1.61761625e-04 eV/atom/K Cp_avg_PBE = 1.74097844e-04 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.05982036 eV/atom MT_PBE = 403.80529474 K