======================================================================================================= 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: -6.4658739999999995 6.7195320000000009 6.4008880000000001 -9.0522209999999994 -2.2398440000000002 -6.4008869999999991 -2.5863469999999991 -8.9593760000000007 6.4008909999999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.311 11.311 11.311 88.877 91.124 88.877 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -4.9569919158793892E-002 -6.9397902930300709E-002 -1.9827963636520247E-002 5.1514577192745103E-002 -1.7171552661051890E-002 -6.8686094978973752E-002 5.2076102349538349E-002 -5.2076102349538349E-002 5.2076102349538349E-002 In SUPER-cell, number of atoms: 91 total: 91 POSCAR_STRCT atoms = 91 Accepted radius = 11 with 91 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/9f0b3d75-095e-41f5-9d28-669639549211/Mo/Dir_lammps ['Mo'] elements: ['Mo'] counts: [91] solid atom IDs: 1:91 liquid atom IDs: 92:182 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 = -11009.558800 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 18509.202300 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 3553.093202 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 = 21357.093800 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -41397.473200 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -11131.920290 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 21357.117100 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 4760.109307 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.9999999999999999 ============================== Iteration 1 Current scale = 0.9999999999999999 Pressure = 54221.388200 New scale = 1.0099999999999998 ============================== Iteration 2 Current scale = 1.0099999999999998 Pressure = -8528.712340 Step reduced to 0.005 New scale = 1.005 ============================== Iteration 3 Current scale = 1.005 Pressure = 21399.553190 Step reduced to 0.0025 New scale = 1.0074999999999998 ============================== Iteration 4 Current scale = 1.0074999999999998 Pressure = 5940.656910 New scale = 1.0099999999999998 ============================== Iteration 5 Current scale = 1.0099999999999998 Pressure = -8552.349290 Step reduced to 0.00125 New scale = 1.0087499999999998 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0087499999999998 ============================== Iteration 1 Current scale = 1.0087499999999998 Pressure = 29120.748160 New scale = 1.0187499999999998 ============================== Iteration 2 Current scale = 1.0187499999999998 Pressure = -26640.426060 Step reduced to 0.005 New scale = 1.01375 ============================== Iteration 3 Current scale = 1.01375 Pressure = 685.146370 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/9f0b3d75-095e-41f5-9d28-669639549211/Mo/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9f0b3d75-095e-41f5-9d28-669639549211/Mo/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 = 6607.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6607.1414920028747 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: 1.01375 ============================== Iteration 1 Current scale = 1.01375 Pressure = 61845.880300 New scale = 1.02375 ============================== Iteration 2 Current scale = 1.02375 Pressure = 9452.911761 New scale = 1.03375 ============================== Iteration 3 Current scale = 1.03375 Pressure = -35143.499000 Step reduced to 0.005 New scale = 1.02875 ============================== Iteration 4 Current scale = 1.02875 Pressure = -11487.003329 New scale = 1.0237500000000002 ============================== Iteration 5 Current scale = 1.0237500000000002 Pressure = 9604.682590 Step reduced to 0.0025 New scale = 1.02625 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9f0b3d75-095e-41f5-9d28-669639549211/Mo/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9f0b3d75-095e-41f5-9d28-669639549211/Mo/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 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 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9742.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9742.8847751285011 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = 29499.657200 New scale = 1.0362500000000001 ============================== Iteration 2 Current scale = 1.0362500000000001 Pressure = -14190.243610 Step reduced to 0.005 New scale = 1.0312500000000002 ============================== Iteration 3 Current scale = 1.0312500000000002 Pressure = 7607.344000 Step reduced to 0.0025 New scale = 1.0337500000000002 ============================== Iteration 4 Current scale = 1.0337500000000002 Pressure = -528.787770 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9f0b3d75-095e-41f5-9d28-669639549211/Mo/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9f0b3d75-095e-41f5-9d28-669639549211/Mo/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 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14267.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14281.136316162592 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = 13444.389630 New scale = 1.0362500000000001 ============================== Iteration 2 Current scale = 1.0362500000000001 Pressure = -20311.546026 Step reduced to 0.005 New scale = 1.0312500000000002 ============================== Iteration 3 Current scale = 1.0312500000000002 Pressure = -7566.856640 New scale = 1.0262500000000003 ============================== Iteration 4 Current scale = 1.0262500000000003 Pressure = 16964.802080 Step reduced to 0.0025 New scale = 1.0287500000000003 ============================== Iteration 5 Current scale = 1.0287500000000003 Pressure = 1114.139940 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9f0b3d75-095e-41f5-9d28-669639549211/Mo/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9f0b3d75-095e-41f5-9d28-669639549211/Mo/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 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 2800 | 1 | 0 | 1 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14368.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14370.394364308084 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = -1248.556920 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = 5467.172830 New scale = 1.0362500000000001 ============================== Iteration 2 Current scale = 1.0362500000000001 Pressure = -43666.666200 Step reduced to 0.005 New scale = 1.0312500000000002 ============================== Iteration 3 Current scale = 1.0312500000000002 Pressure = -18625.287150 New scale = 1.0262500000000003 ============================== Iteration 4 Current scale = 1.0262500000000003 Pressure = 3454.164802 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = 3179.922862 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = 4145.774120 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 2997.9832275089984 STD_LMP = 106.7652440144037 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.39794107 PBE_energy_eV_per_atom = -10.54456834 N_solid_PBE = 4 SEM_lammps_solid_PBE = 8.91610972e-03 eV/atom SEM_PBE_solid = 9.29163130e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.91352445 PBE_energy_eV_per_atom = -10.10976367 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 1.03316430e-02 eV/atom SEM_PBE_liquid = 9.61470529e-03 eV/atom DH_LMP_raw_PBE = 0.48441662 eV/atom DH_LMP_PBE = 0.48441662 eV/atom DH_PBE = 0.43480467 eV/atom STD_DH_LMP_PBE = 1.36469725e-02 eV/atom STD_DH_PBE = 1.33707505e-02 eV/atom COV_DH_PBE_LMP = 1.81709423e-04 (eV/atom)^2 DH_raw_PBE = 0.43480467 eV/atom MT_PBE = 2690.94218946 K STD_PBE = 96.35364217 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2997.9832275089984 STD_LMP = 106.7652440144037 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.39794107 R2SCAN_energy_eV_per_atom = -25.65410327 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 8.91610972e-03 eV/atom SEM_R2SCAN_solid = 1.02957224e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.91352445 R2SCAN_energy_eV_per_atom = -25.17891025 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 1.03316430e-02 eV/atom SEM_R2SCAN_liquid = 9.08290493e-03 eV/atom DH_LMP_raw_R2SCAN = 0.48441662 eV/atom DH_LMP_R2SCAN = 0.48441662 eV/atom DH_R2SCAN = 0.47519301 eV/atom STD_DH_LMP_R2SCAN = 1.36469725e-02 eV/atom STD_DH_R2SCAN = 1.37295689e-02 eV/atom COV_DH_R2SCAN_LMP = 1.84878238e-04 (eV/atom)^2 DH_raw_R2SCAN = 0.47519301 eV/atom MT_R2SCAN = 2940.89968036 K STD_R2SCAN = 105.64270912 K === DFT corrections end === Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = 5937.832628 New scale = 1.0387500000000003 ============================== Iteration 2 Current scale = 1.0387500000000003 Pressure = -28756.803470 Step reduced to 0.005 New scale = 1.0337500000000004 ============================== Iteration 3 Current scale = 1.0337500000000004 Pressure = -13074.875143 New scale = 1.0287500000000005 ============================== Iteration 4 Current scale = 1.0287500000000005 Pressure = 5578.034090 Step reduced to 0.0025 New scale = 1.0312500000000004 ============================== Iteration 5 Current scale = 1.0312500000000004 Pressure = -8420.804412 Step reduced to 0.00125 New scale = 1.0300000000000005 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 12438.612950 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -33416.958610 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = -14103.306320 New scale = 1.0300000000000007 ============================== Iteration 4 Current scale = 1.0300000000000007 Pressure = 8428.277316 Step reduced to 0.0025 New scale = 1.0325000000000006 ============================== Iteration 5 Current scale = 1.0325000000000006 Pressure = -12303.854460 Step reduced to 0.00125 New scale = 1.0312500000000007 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9f0b3d75-095e-41f5-9d28-669639549211/Mo/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9f0b3d75-095e-41f5-9d28-669639549211/Mo/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 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 2800 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2998.30 K Uncertainty = 106.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.3731681161589 106.60568326975525 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 4 4 3600 0 1 1 current fit 1 2997.3731681161589 106.60568326975525 possibilities: current fit 0 2997.3731681161589 106.60568326975525 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 -10.726263 0.130478 1014.996995 16.190782 -3211.840435 -0.00000052 down 2.500e-09 Im-3m (229) 1500/1 -10.644598 0.194150 1510.305360 16.468111 -18415.966550 0.00000362 up 1.900e-08 P1 (1) 2000/1 -10.563214 0.255201 1985.232550 16.585358 -4554.713883 0.00000049 up 6.480e-08 P1 (1) 2800/1 -10.389068 0.362871 2822.800270 16.886152 16091.676026 -0.00002278 down 6.320e-08 P1 (1) 2800/2 -10.410876 0.361857 2814.913360 16.793859 21067.916955 -0.00001653 down 5.160e-08 P1 (1) 2800/3 -10.358724 0.364256 2833.576745 17.078527 412.718510 -0.00003199 down 1.800e-07 P1 (1) 2800/4 -10.402847 0.362193 2817.530940 16.815769 21322.821100 -0.00001622 down 8.030e-08 P1 (1) 3200/1 -9.918983 0.409501 3185.544055 18.491825 -13930.029270 0.00001696 up 8.430e-05 P1 (1) 3200/2 -9.919152 0.408655 3178.962900 18.470107 -13077.711837 0.00001818 up 1.000e-04 P1 (1) 3200/3 -9.914335 0.411342 3199.860255 18.537290 -20002.645830 0.00001098 up 6.680e-05 P1 (1) 3200/4 -9.924541 0.408259 3175.878025 18.521796 -18674.370595 0.00001098 up 7.440e-05 P1 (1) 3600/1 -9.834785 0.460976 3585.968945 18.876562 -17956.102520 0.00001352 up 1.160e-04 P1 (1) 500/1 -10.787288 0.062392 485.348629 16.030001 2144.440030 0.00000034 up 9.870e-09 Im-3m (229) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/9f0b3d75-095e-41f5-9d28-669639549211/Mo/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9f0b3d75-095e-41f5-9d28-669639549211/Mo/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 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 2800 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.98 K Uncertainty = 106.77 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/9f0b3d75-095e-41f5-9d28-669639549211/Mo/Dir_lammps/cost_table.out Collected 60 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 60 Total wall time = 1:41:42 Total seconds = 6102 Total GPU hours = 1.70 ====================================