======================================================================================================= 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 -10.090083280000000 -7.9809613199999996 8.2940572399999990 0.0000000000000000 7.9809643799999996 8.2940572899999996 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.090 11.510 11.510 87.796 90.000 90.000 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 0.0000000000000000 -6.2649082686445978E-002 6.2649082308771448E-002 0.0000000000000000 6.0284138374959308E-002 6.0284115261278477E-002 -9.9107209747430355E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 60 total: 60 POSCAR_STRCT atoms = 60 Accepted radius = 11 with 60 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/b4e32bd6-3817-4843-8e70-a413ea001819/Hf2/Dir_lammps ['Hf'] elements: ['Hf'] counts: [60] 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 = 754.723735 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 = 12002.024280 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -17357.783500 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -3186.203654 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 20551.142300 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -6050.068510 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 6682.308230 Step reduced to 0.0025 New scale = 1.0125000000000002 ============================== Iteration 4 Current scale = 1.0125000000000002 Pressure = 160.915175 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 16439.383740 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = -7467.249060 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 3 Current scale = 1.0175000000000003 Pressure = 4286.043499 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/b4e32bd6-3817-4843-8e70-a413ea001819/Hf2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b4e32bd6-3817-4843-8e70-a413ea001819/Hf2/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 = 6609.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6611.2016532391508 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: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 23321.725100 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 763.539895 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b4e32bd6-3817-4843-8e70-a413ea001819/Hf2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b4e32bd6-3817-4843-8e70-a413ea001819/Hf2/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 = 10800.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10821.025002354128 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: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 5639.748630 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = -16749.639100 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 3 Current scale = 1.0225000000000004 Pressure = -5917.542380 New scale = 1.0175000000000005 ============================== Iteration 4 Current scale = 1.0175000000000005 Pressure = 5639.748630 Step reduced to 0.0025 New scale = 1.0200000000000005 ============================== Iteration 5 Current scale = 1.0200000000000005 Pressure = -157.004108 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b4e32bd6-3817-4843-8e70-a413ea001819/Hf2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b4e32bd6-3817-4843-8e70-a413ea001819/Hf2/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 = 10833.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10867.346938494755 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: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 2643.874984 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 632.038703 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = -1393.125693 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: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = 3970.805131 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = 10080.624160 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = -11361.305060 Step reduced to 0.005 New scale = 1.0250000000000006 ============================== Iteration 3 Current scale = 1.0250000000000006 Pressure = -909.845081 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = -3520.046395 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b4e32bd6-3817-4843-8e70-a413ea001819/Hf2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b4e32bd6-3817-4843-8e70-a413ea001819/Hf2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 3 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 | 2 | 2 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2405.01 K Uncertainty = 9727.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2405.0110374152005 9733.6262092551860 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 4 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 next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -3312.934180 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -3870.045638 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -7327.205160 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = 3561.691210 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /projects/bhin/hqj/sluschi_auto/b4e32bd6-3817-4843-8e70-a413ea001819/Hf2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b4e32bd6-3817-4843-8e70-a413ea001819/Hf2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 6 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 | 2 | 2 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2411.20 K Uncertainty = 150.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2412.4748091436782 153.00395601660620 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 4 2800 0 4 4 current fit 1 2412.4748091436782 153.00395601660620 possibilities: current fit 0 2412.4748091436782 153.00395601660620 possibilities: === 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 next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 8 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = -815.335272 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = 468.260755 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = -2332.473760 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = 1807.168795 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 8 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1400 ... Using scale from current temperature folder: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = -6917.329487 Step reduced to 0.005 New scale = 1.0200000000000007 ============================== Iteration 2 Current scale = 1.0200000000000007 Pressure = 3942.693253 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0200000000000007 ============================== Iteration 1 Current scale = 1.0200000000000007 Pressure = 5234.326478 New scale = 1.0300000000000007 ============================== Iteration 2 Current scale = 1.0300000000000007 Pressure = -16867.757440 Step reduced to 0.005 New scale = 1.0250000000000008 ============================== Iteration 3 Current scale = 1.0250000000000008 Pressure = -5964.745270 New scale = 1.020000000000001 ============================== Iteration 4 Current scale = 1.020000000000001 Pressure = 5234.326489 Step reduced to 0.0025 New scale = 1.0225000000000009 ============================== Iteration 5 Current scale = 1.0225000000000009 Pressure = -375.471612 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0225000000000009 ============================== Iteration 1 Current scale = 1.0225000000000009 Pressure = 499.824472 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.0225000000000009 ============================== Iteration 1 Current scale = 1.0225000000000009 Pressure = -2003.661106 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b4e32bd6-3817-4843-8e70-a413ea001819/Hf2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b4e32bd6-3817-4843-8e70-a413ea001819/Hf2/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 13 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 | 3 | 5 | 8 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2346.70 K Uncertainty = 75.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2346.2093971508075 75.696088935360180 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 5 8 2600 0 4 4 2800 0 4 4 current fit 1 2346.2093971508075 75.696088935360180 possibilities: current fit 0 2346.2093971508075 75.696088935360180 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 -9.824424 0.128700 1004.032859 22.994991 -1955.469113 0.00000027 up 4.780e-08 1500/1 -9.749733 0.193867 1512.424250 23.188793 773.542832 -0.00000017 down 1.650e-07 2000/1 -9.643191 0.260279 2030.530405 23.571103 1683.358518 -0.00001798 down 9.190e-08 2000/2 -9.653429 0.258584 2017.307090 23.430359 6059.882770 -0.00000513 down 1.850e-07 2000/3 -9.648059 0.253088 1974.429620 23.410329 7851.928040 -0.00000177 down 4.870e-07 2000/4 -9.650718 0.255354 1992.104790 23.433127 5941.386410 -0.00000496 down 2.520e-10 2400/1 -9.419150 0.308720 2408.431945 24.650370 -5271.603529 -0.00000216 down 2.220e-05 2400/2 -9.589305 0.307580 2399.540765 23.828488 304.245052 -0.00001437 down 2.930e-07 2400/3 -9.403180 0.307665 2400.202445 24.463504 584.582709 0.00000343 up 3.460e-05 2400/4 -9.572516 0.308808 2409.116910 23.828951 2041.118812 -0.00001296 down 6.670e-08 2400/5 -9.430196 0.303002 2363.826625 24.435310 -1477.532233 0.00000837 up 1.700e-05 2400/6 -9.399098 0.306445 2390.682500 24.542077 -1914.479771 0.00000813 up 2.150e-05 2400/7 -9.576429 0.303263 2365.860540 23.746336 5551.202077 -0.00000704 down 1.860e-06 2400/8 -9.451071 0.307442 2398.465090 24.523781 -6961.389975 -0.00000845 down 6.570e-06 2600/1 -9.391031 0.332201 2591.613735 24.432362 4810.452532 0.00000879 up 1.540e-05 2600/2 -9.370073 0.329385 2569.645525 24.724104 -1863.465189 0.00000281 up 3.680e-05 2600/3 -9.400523 0.333457 2601.415320 24.647349 -2567.047978 -0.00000031 down 2.960e-05 2600/4 -9.388229 0.329101 2567.430950 24.642846 -712.560804 0.00000008 up 3.810e-05 2800/1 -9.339245 0.360036 2808.769600 24.980994 -4654.851596 -0.00000164 down 4.880e-05 2800/2 -9.329985 0.358064 2793.384590 24.884202 -1708.241655 0.00000413 up 4.220e-05 2800/3 -9.334590 0.352037 2746.364280 24.768598 2181.072605 0.00000838 up 5.430e-05 2800/4 -9.330132 0.355354 2772.239345 25.013127 -3904.818147 0.00000753 up 4.780e-05 500/1 -9.891847 0.064507 503.242704 22.709236 303.020738 -0.00000012 down 1.690e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/b4e32bd6-3817-4843-8e70-a413ea001819/Hf2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b4e32bd6-3817-4843-8e70-a413ea001819/Hf2/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 13 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 | 3 | 5 | 8 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2346.41 K Uncertainty = 75.31 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/b4e32bd6-3817-4843-8e70-a413ea001819/Hf2/Dir_lammps/cost_table.out Collected 66 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 66 Total wall time = 22:06:24 Total seconds = 79584 Total GPU hours = 22.11 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2346.4134012998406 STD_LMP = 75.31428195370731 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.58056139 PBE_energy_eV_per_atom = -12.42052679 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.42566783 PBE_energy_eV_per_atom = -12.26479375 DH_LMP_raw_PBE = 0.15489356 eV/atom DH_LMP_PBE = 0.15489356 eV/atom DH_PBE = 0.15573304 eV/atom Cp_solid_PBE = 1.67606061e-04 eV/atom/K Cp_liquid_PBE = 2.79358125e-04 eV/atom/K Cp_avg_PBE = 2.23482093e-04 eV/atom/K DeltaT_PBE = 0.00 K DH_raw_PBE = 0.15573304 eV/atom MT_PBE = 2359.13036257 K