======================================================================================================= 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 = 14 *** Generate a supercell from the current unitcell *** The supercell is: -11.903833039999999 0.0000000000000000 5.6112551800000006 3.9679130800000006 -9.8698962600000009 8.4171277300000007 3.9679130800000006 9.8698962600000009 8.4171277300000007 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.160 13.565 13.565 93.372 90.001 90.001 In UNIT-cell, number of atoms: 2 1 1 total: 4 Inverse Matrix is: -6.8733097729638731E-002 2.2910365806750186E-002 2.2910365806750186E-002 0.0000000000000000 -5.0659093756270139E-002 5.0659093756270139E-002 3.2401427928711243E-002 4.8602524871962607E-002 4.8602524871962607E-002 In SUPER-cell, number of atoms: 96 48 48 total: 192 POSCAR_STRCT atoms = 192 Accepted radius = 14 with 192 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/686c4df9-c09a-4977-bda8-f84ca19c2f37/Zr2CN/Dir_lammps ['Zr', 'C', 'N'] elements: ['Zr', 'C', 'N'] counts: [96, 48, 48] solid atom IDs: 1:192 liquid atom IDs: 193:384 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 ... Pressure trial 1: scale=1.0 Pressure = -4072.892453 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 1000 Start running job (temp, id) 1000 1000 ... Pressure trial 1: scale=1.0 Pressure = 19491.5618 Pressure trial 2: scale=1.01 Pressure = -36380.4746 Pressure trial 3: scale=1.0050000000000001 Pressure = -8617.26779 Pressure trial 4: scale=1.0000000000000002 Pressure = 19491.6293 Pressure trial 5: scale=1.0025000000000002 Pressure = 5239.45852 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 1500 Start running job (temp, id) 1500 1000 ... Pressure trial 1: scale=1.0025000000000002 Pressure = 32937.3272 Pressure trial 2: scale=1.0125000000000002 Pressure = -21825.4716 Pressure trial 3: scale=1.0075000000000003 Pressure = 3747.324155 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2000 Start running job (temp, id) 2000 1000 ... Pressure trial 1: scale=1.0075000000000003 Pressure = 84561.4119 Pressure trial 2: scale=1.0175000000000003 Pressure = 32775.9737 Pressure trial 3: scale=1.0275000000000003 Pressure = -4013.511392 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 500, 500, 1 Adaptive temp step = 100 500 Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 4} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- 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 = 6627.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6650.4151055402417 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 ... Pressure trial 1: scale=1.0275000000000003 Pressure = 70298.6208 Pressure trial 2: scale=1.0375000000000003 Pressure = 35800.6371 Pressure trial 3: scale=1.0475000000000003 Pressure = -1090.639311 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 5} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- 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 = 9742.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9730.5804930118575 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 ... Pressure trial 1: scale=1.0475000000000003 Pressure = 37091.9052 Pressure trial 2: scale=1.0575000000000003 Pressure = 7634.24942 Pressure trial 3: scale=1.0675000000000003 Pressure = -17299.582309 Pressure trial 4: scale=1.0625000000000004 Pressure = -12080.50373 Pressure trial 5: scale=1.0575000000000006 Pressure = 11672.96673 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 6} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- 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 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12747.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12739.410148458601 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Pressure trial 1: scale=1.0575000000000006 Pressure = 30153.2949 Pressure trial 2: scale=1.0675000000000006 Pressure = 12371.355298 Pressure trial 3: scale=1.0775000000000006 Pressure = -4103.67974 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 1} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- 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 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17709.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17703.482822744405 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Pressure trial 1: scale=1.0775000000000006 Pressure = -14015.319895 Pressure trial 2: scale=1.0725000000000007 Pressure = -2931.817921 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid Wrote summary.csv and summary.out for 8 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 2} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- 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 | 1 | 0 | 1 4000 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3712.05 K Uncertainty = 17755.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17736.959589811842 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Pressure trial 1: scale=1.0575000000000006 Pressure = 720.50447 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid Start running job (temp, id) 3600 1200 ... Pressure trial 1: scale=1.0575000000000006 Pressure = 1800.422939 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid Start running job (temp, id) 3600 1300 ... Pressure trial 1: scale=1.0575000000000006 Pressure = 12444.9967 Pressure trial 2: scale=1.0675000000000006 Pressure = -12541.5551 Pressure trial 3: scale=1.0625000000000007 Pressure = -74.90466 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 4000, 4000, 4 Adaptive temp step = 100 4000 K: 1/4 resolved; 1/8 attempts Starting NEW trajectory 4000/2, step_param=1100 Pressure trial 1: scale=1.0725000000000007 Pressure = -12336.53491 Pressure trial 2: scale=1.0675000000000008 Pressure = 994.39604 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 2/4 resolved; 2/8 attempts Starting NEW trajectory 4000/3, step_param=1200 Pressure trial 1: scale=1.0675000000000008 Pressure = 930.897952 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 3/4 resolved; 3/8 attempts Starting NEW trajectory 4000/4, step_param=1300 Pressure trial 1: scale=1.0675000000000008 Pressure = -4794.85657 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 4/4 resolved; 4/8 attempts Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 5} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- 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 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3797.18 K Uncertainty = 105.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3798.5099728688533 105.45370104743218 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 0 4 4 4400 0 1 1 current fit 1 3798.5099728688533 105.45370104743218 possibilities: current fit 0 3798.5099728688533 105.45370104743218 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 phase left_phase right_phase left_D [cm^2/s] right_D [cm^2/s] phase_reason last_md_step phase_check 1000/1 -9.829702 0.128072 993.391572 13.083736 -279.286880 0.00000030 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -9.760349 0.192188 1490.713540 13.251100 2624.071058 0.00000041 up 1.62835942e-08 P1 (1) solid solid solid 3.03531262e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -9.639511 0.256826 1992.079810 13.408660 22987.068600 -0.00000560 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/1 -9.480117 0.358495 2780.676040 13.836366 17678.183480 -0.00002788 down 8.71359104e-08 P1 (1) solid solid solid 1.77621016e-07 0.00000000e+00 Both original halves agree 11100 RESOLVED 3600/1 -9.172244 0.473969 3676.358890 15.125066 -30959.015300 -0.00002779 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 3600/2 -9.365593 0.471382 3656.288225 14.195149 15957.684300 -0.00002735 down 0.00000000e+00 P1 (1) solid solid solid 1.86732113e-07 0.00000000e+00 Both original halves agree 21200 RESOLVED 3600/3 -9.315095 0.465585 3611.329795 14.375774 6905.404260 -0.00002285 down 0.00000000e+00 P1 (1) solid solid solid 7.05504468e-08 0.00000000e+00 Both original halves agree 21300 RESOLVED 3600/4 -9.388119 0.468248 3631.983400 14.173250 8543.759432 -0.00002989 down 9.36454970e-08 P1 (1) solid solid solid 3.97603011e-08 0.00000000e+00 Both original halves agree 21400 RESOLVED 4000/1 -8.632167 0.509307 3950.456815 16.407941 29985.717800 0.00003631 up 7.26160956e-05 P1 (1) liquid liquid liquid 5.11138343e-05 9.41183568e-05 Both original halves agree 11100 RESOLVED 4000/2 -8.534707 0.508543 3944.534480 17.723414 1013.156964 0.00002370 up 1.39691829e-04 P1 (1) liquid liquid liquid 1.23131420e-04 1.56252239e-04 Both original halves agree 21200 RESOLVED 4000/3 -8.526403 0.509994 3955.784905 17.663932 3998.400679 0.00002624 up 1.43934634e-04 P1 (1) liquid liquid liquid 1.31755221e-04 1.56114048e-04 Both original halves agree 21300 RESOLVED 4000/4 -8.511190 0.512370 3974.216960 18.021440 -5553.216823 0.00001430 up 1.48598536e-04 P1 (1) liquid liquid liquid 1.30932665e-04 1.66264407e-04 Both original halves agree 31400 RESOLVED 4400/1 -8.511209 0.572132 4437.760165 17.226942 21147.056035 0.00001455 up 1.15704737e-04 P1 (1) liquid liquid liquid 1.37997928e-04 9.34115468e-05 Both original halves agree 11100 RESOLVED 500/1 -9.896962 0.064696 501.819179 12.909673 1593.124168 -0.00000019 down 0.00000000e+00 C2 (5) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 5} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- 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 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3797.99 K Uncertainty = 105.53 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/686c4df9-c09a-4977-bda8-f84ca19c2f37/Zr2CN/Dir_lammps/cost_table.out Collected 48 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 48 Total wall time = 2:33:05 Total seconds = 9185 Total GPU hours = 2.55 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3797.9891077447437 STD_LMP = 105.53188757691292 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.32763509 PBE_energy_eV_per_atom = -9.43195624 N_solid_PBE = 4 SEM_lammps_solid_PBE = 4.18690354e-02 eV/atom SEM_PBE_solid = 4.09101634e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.53108353 PBE_energy_eV_per_atom = -8.68588403 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 2.48101205e-02 eV/atom SEM_PBE_liquid = 2.30400632e-02 eV/atom DH_LMP_raw_PBE = 0.79655156 eV/atom DH_LMP_PBE = 0.79655156 eV/atom DH_PBE = 0.74607221 eV/atom STD_DH_LMP_PBE = 4.86678354e-02 eV/atom STD_DH_PBE = 4.69519540e-02 eV/atom COV_DH_PBE_LMP = 2.28029655e-03 (eV/atom)^2 DH_raw_PBE = 0.74607221 eV/atom MT_PBE = 3557.30158936 K STD_PBE = 100.07572691 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3797.9891077447437 STD_LMP = 105.53188757691292 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.32763509 R2SCAN_energy_eV_per_atom = -17.08119251 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 4.18690354e-02 eV/atom SEM_R2SCAN_solid = 4.47607240e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.53108353 R2SCAN_energy_eV_per_atom = -16.26425724 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 2.48101205e-02 eV/atom SEM_R2SCAN_liquid = 2.58298744e-02 eV/atom DH_LMP_raw_R2SCAN = 0.79655156 eV/atom DH_LMP_R2SCAN = 0.79655156 eV/atom DH_R2SCAN = 0.81693527 eV/atom STD_DH_LMP_R2SCAN = 4.86678354e-02 eV/atom STD_DH_R2SCAN = 5.16788625e-02 eV/atom COV_DH_R2SCAN_LMP = 2.51283049e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.81693527 eV/atom MT_R2SCAN = 3895.17944582 K STD_R2SCAN = 109.04535369 K === DFT corrections end ===