======================================================================================================= 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 12.105204980000000 4.7285431000000004 10.419514039999999 0.0000000000000000 -9.4570862000000009 5.2097570199999996 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.105 11.442 10.797 85.560 90.000 90.000 In UNIT-cell, number of atoms: 8 4 total: 12 Inverse Matrix is: 0.0000000000000000 4.2296325902157886E-002 -8.4592651804315772E-002 -0.0000000000000000 7.6779012622742226E-002 3.8389506311371113E-002 8.2609092671473289E-002 -0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 80 40 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/861bea48-985f-41f2-8b46-c05debe00bb2/Mo8C4/Dir_lammps ['Mo', 'C'] elements: ['Mo', 'C'] counts: [80, 40] solid atom IDs: 1:120 liquid atom IDs: 121:240 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 = -14886.940200 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 18507.855600 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 1776.383245 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 27256.041300 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -41850.314700 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -5699.417026 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 26973.794100 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 10556.315340 New scale = 1.0025 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 52071.681500 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = 2885.385750 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0125 ============================== Iteration 1 Current scale = 1.0125 Pressure = 29598.422300 New scale = 1.0225 ============================== Iteration 2 Current scale = 1.0225 Pressure = -23528.490980 Step reduced to 0.005 New scale = 1.0175 ============================== Iteration 3 Current scale = 1.0175 Pressure = -1084.205263 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/861bea48-985f-41f2-8b46-c05debe00bb2/Mo8C4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/861bea48-985f-41f2-8b46-c05debe00bb2/Mo8C4/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 = 6620.33 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6631.3315199706685 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: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 48239.044500 New scale = 1.0275 ============================== Iteration 2 Current scale = 1.0275 Pressure = -373.865093 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/861bea48-985f-41f2-8b46-c05debe00bb2/Mo8C4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/861bea48-985f-41f2-8b46-c05debe00bb2/Mo8C4/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 = 10810.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10823.546850062952 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: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 23497.379500 New scale = 1.0275 ============================== Iteration 2 Current scale = 1.0275 Pressure = -26263.592672 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = -2041.172010 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/861bea48-985f-41f2-8b46-c05debe00bb2/Mo8C4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/861bea48-985f-41f2-8b46-c05debe00bb2/Mo8C4/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 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 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10424.48 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10424.610353858117 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 5502.488930 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = -36845.858500 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = -15994.849540 New scale = 1.0225000000000004 ============================== Iteration 4 Current scale = 1.0225000000000004 Pressure = 4055.482912 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = -1187.560340 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 8031.829700 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = -39275.997480 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 3 Current scale = 1.0275000000000005 === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 2501.744677931348 STD_LMP = 179.23308490601616 SOLID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_solid_PBE = 0 SEM_lammps_solid_PBE = N/A SEM_PBE_solid = N/A LIQUID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_liquid_PBE = 0 SEM_lammps_liquid_PBE = N/A SEM_PBE_liquid = N/A DH_LMP_raw_PBE = N/A DH_LMP_PBE = N/A DH_PBE = N/A STD_DH_LMP_PBE = N/A STD_DH_PBE = N/A COV_DH_PBE_LMP = N/A MT_PBE = N/A STD_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 2501.744677931348 STD_LMP = 179.23308490601616 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_solid_R2SCAN = 0 SEM_lammps_solid_R2SCAN = N/A SEM_R2SCAN_solid = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_liquid_R2SCAN = 0 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A MT_R2SCAN = N/A STD_R2SCAN = N/A === DFT corrections end === Pressure = -12101.044430 New scale = 1.0225000000000006 ============================== Iteration 4 Current scale = 1.0225000000000006 Pressure = 5508.282340 Step reduced to 0.0025 New scale = 1.0250000000000006 ============================== Iteration 5 Current scale = 1.0250000000000006 Pressure = -9961.210150 Step reduced to 0.00125 New scale = 1.0237500000000006 Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 8246.519680 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = -38029.365600 Step reduced to 0.005 New scale = 1.0325000000000002 ============================== Iteration 3 Current scale = 1.0325000000000002 Pressure = -23564.569500 New scale = 1.0275000000000003 ============================== Iteration 4 Current scale = 1.0275000000000003 Pressure = 589.803083 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 = 3783.830036 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 = 10253.551437 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = -35221.750070 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = -16871.067550 New scale = 1.0275000000000005 ============================== Iteration 4 Current scale = 1.0275000000000005 Pressure = 2736.791821 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/861bea48-985f-41f2-8b46-c05debe00bb2/Mo8C4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/861bea48-985f-41f2-8b46-c05debe00bb2/Mo8C4/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 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 | 3 | 1 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2415.39 K Uncertainty = 8641.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2415.3869889735997 8627.8906564770787 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 3 1 4 2800 0 4 4 === 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 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: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 8729.514990 New scale = 1.0275 ============================== Iteration 2 Current scale = 1.0275 Pressure = -50021.004900 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = -21432.283940 New scale = 1.0175000000000003 ============================== Iteration 4 Current scale = 1.0175000000000003 Pressure = 11609.328789 Step reduced to 0.0025 New scale = 1.0200000000000002 ============================== Iteration 5 Current scale = 1.0200000000000002 Pressure = -8787.904791 Step reduced to 0.00125 New scale = 1.0187500000000003 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0187500000000003 ============================== Iteration 1 Current scale = 1.0187500000000003 Pressure = 346.703513 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0187500000000003 ============================== Iteration 1 Current scale = 1.0187500000000003 Pressure = -2555.613641 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 Wrote /data/qhong7/qhong7/sluschi_auto/861bea48-985f-41f2-8b46-c05debe00bb2/Mo8C4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/861bea48-985f-41f2-8b46-c05debe00bb2/Mo8C4/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 5 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 | 1 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2501.66 K Uncertainty = 178.75 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2501.7446779313482 179.23308490601616 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 0 4 4 current fit 1 2501.7446779313482 179.23308490601616 possibilities: current fit 0 2501.7446779313482 179.23308490601616 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: 1.0237500000000006 ============================== Iteration 1 Current scale = 1.0237500000000006 Pressure = 15219.440500 New scale = 1.0337500000000006 ============================== Iteration 2 Current scale = 1.0337500000000006 Pressure = -35277.824600 Step reduced to 0.005 New scale = 1.0287500000000007 ============================== Iteration 3 Current scale = 1.0287500000000007 Pressure = -9722.625490 New scale = 1.0237500000000008 ============================== Iteration 4 Current scale = 1.0237500000000008 Pressure = 2760.216717 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0237500000000008 ============================== Iteration 1 Current scale = 1.0237500000000008 Pressure = 12057.557951 New scale = 1.0337500000000008 ============================== Iteration 2 Current scale = 1.0337500000000008 Pressure = -36286.929300 Step reduced to 0.005 New scale = 1.028750000000001 ============================== Iteration 3 Current scale = 1.028750000000001 Pressure = -11639.463410 New scale = 1.023750000000001 ============================== Iteration 4 Current scale = 1.023750000000001 Pressure = 15699.637622 Step reduced to 0.0025 New scale = 1.026250000000001 ============================== Iteration 5 Current scale = 1.026250000000001 Pressure = -16497.288980 Step reduced to 0.00125 New scale = 1.025000000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.025000000000001 ============================== Iteration 1 Current scale = 1.025000000000001 Pressure = 6459.330074 New scale = 1.035000000000001 ============================== Iteration 2 Current scale = 1.035000000000001 Pressure = -41384.127000 Step reduced to 0.005 New scale = 1.0300000000000011 ============================== Iteration 3 Current scale = 1.0300000000000011 Pressure = -11755.956680 New scale = 1.0250000000000012 ============================== Iteration 4 Current scale = 1.0250000000000012 Pressure = 4639.785506 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0250000000000012 ============================== Iteration 1 Current scale = 1.0250000000000012 Pressure = 5773.087050 New scale = 1.0350000000000013 ============================== Iteration 2 Current scale = 1.0350000000000013 Pressure = -37435.815920 Step reduced to 0.005 New scale = 1.0300000000000014 ============================== Iteration 3 Current scale = 1.0300000000000014 Pressure = -22683.538700 New scale = 1.0250000000000015 ============================== Iteration 4 Current scale = 1.0250000000000015 Pressure = 4914.300186 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: 1.0237500000000006 ============================== Iteration 1 Current scale = 1.0237500000000006 Pressure = -5673.871980 Step reduced to 0.005 New scale = 1.0187500000000007 ============================== Iteration 2 Current scale = 1.0187500000000007 Pressure = 16050.865680 Step reduced to 0.0025 New scale = 1.0212500000000007 ============================== Iteration 3 Current scale = 1.0212500000000007 Pressure = 7828.284150 New scale = 1.0237500000000006 ============================== Iteration 4 Current scale = 1.0237500000000006