==================================================================================================== 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: -13.191087999999999 -2.3318770000000000 5.7119129999999991 -3.2977719999999962 -9.3275079999999999 -11.423818000000001 5.7711010000000051 -11.659385000000000 7.1398879999999991 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.563 15.112 14.840 87.916 92.163 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -6.1259596829963042E-002 -1.5314911004869008E-002 2.4503848169887814E-002 -1.2995119756101967E-002 -3.8985378732986395E-002 -5.1980490147082357E-002 2.8294591759352242E-002 -5.1283947563825920E-002 3.5368239699190292E-002 In SUPER-cell, number of atoms: 198 total: 198 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/b113ac71-500a-47d1-85c9-f0a168b67084/Al/Dir_lammps ['Al'] elements: ['Al'] counts: [198] 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 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 25383.315500 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 5028.414244 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -12776.723410 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = -4141.632010 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 60246.699700 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 36043.032000 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 18120.506300 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 1467.909627 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 85585.439200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 62865.203100 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 43891.906000 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 26089.582350 New scale = 1.04 ============================== Iteration 5 Current scale = 1.04 Pressure = 12049.579460 New scale = 1.05 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 112434.426000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 88912.800100 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 68024.016000 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 49755.103400 New scale = 1.04 ============================== Iteration 5 Current scale = 1.04 Pressure = 34071.486820 New scale = 1.05 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 === running MPFit === Melting temperature and std error: 507.78007199999996 8265.2576523980661 500 1 0 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 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 Start running job (temp, id) 750 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 44383.353200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 22302.092700 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 4302.288977 Converged! Now running full trajectory... Completed! ============================== === running MPFit === Melting temperature and std error: 759.09489150000002 8265.2128897342682 500 1 0 1 750 1 0 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 875.00000000000000 K 875, 875, 1 Adaptive temp step = 100 Start running job (temp, id) 875 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 54183.505500 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 32199.292300 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 13595.360700 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = -997.503782 Converged! Now running full trajectory... Completed! ============================== === running MPFit === Melting temperature and std error: 896.40593000000001 7556.3989641150056 500 1 0 1 750 1 0 1 875 1 0 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 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 875, 875, 4 Adaptive temp step = 100 Start running job (temp, id) 875 1100 ... ============================== Iteration 1 Current scale = 1.03 Pressure = -3798.675680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... ============================== Iteration 1 Current scale = 1.03 Pressure = -3474.171820 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... ============================== Iteration 1 Current scale = 1.03 Pressure = -4862.385360 Converged! Now running full trajectory... 1000, 1000, 4 Adaptive temp step = 100 Start running job (temp, id) 1000 1100 ... ============================== Iteration 1 Current scale = 1.03 Pressure = 3554.850880 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... ============================== Iteration 1 Current scale = 1.03 Pressure = 5830.567020 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = -6826.721069 Step reduced to 0.005 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = -1138.651858 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -2390.364613 Converged! Now running full trajectory... Completed! ============================== === running MPFit === Melting temperature and std error: 824.12772107831836 149.78831339097326 500 1 0 1 750 1 0 1 875 2 2 4 1000 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 750, 750, 4 Adaptive temp step = 100 Start running job (temp, id) 750 1100 ... ============================== Iteration 1 Current scale = 1.02 Pressure = 5585.402210 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -9156.508390 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = -1984.397325 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -2472.509461 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -3080.421823 Converged! Now running full trajectory... Completed! ============================== 875, 875, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 750, 750, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 === running MPFit === Melting temperature and std error: 875.20372467277650 38.640802958446137 500 1 0 1 750 4 0 4 875 2 2 4 1000 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 875.20372467277650 38.640802958446137 possibilities: current fit 0 875.20372467277650 38.640802958446137 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 937.50000000000000 K next job: 8 MD duplicate(s) at 875.00000000000000 K 750, 750, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 937, 937, 4 Adaptive temp step = 100 Start running job (temp, id) 937 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 55811.369600 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 34103.710500 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 14275.902180 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = -279.614454 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 937 1100 ... ============================== Iteration 1 Current scale = 1.03 Pressure = -966.301737 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 937 1200 ... ============================== Iteration 1 Current scale = 1.03 Pressure = 2208.557670 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 937 1300 ... ============================== Iteration 1 Current scale = 1.03 Pressure = -1262.089851 Converged! Now running full trajectory... Completed! ============================== 875, 875, 8 Adaptive temp step = 100 Start running job (temp, id) 875 1400 ... ============================== Iteration 1 Current scale = 1.03 Pressure = -3772.680234 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1500 ... ============================== Iteration 1 Current scale = 1.03 Pressure = -5426.488640 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 2281.870630 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1600 ... ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 4516.861510 Converged! Now running full trajectory... === PBE correction === N rows with PBE energy = 12 MT_LMP = 875.2037246727765 STD_LMP = 38.64080295844614 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.62701221 PBE_energy_eV_per_atom = -3.62483234 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.50708144 PBE_energy_eV_per_atom = -3.50456620 DH_LMP_raw_PBE = 0.11993077 eV/atom DH_LMP_PBE = 0.08883962 eV/atom DH_PBE = 0.08917500 eV/atom Cp_solid_PBE = 1.52339899e-04 eV/atom/K Cp_liquid_PBE = 2.20753809e-04 eV/atom/K Cp_avg_PBE = 1.86546854e-04 eV/atom/K DeltaT_PBE = 166.67 K DH_raw_PBE = 0.12026614 eV/atom MT_PBE = 878.50769283 K