======================================================================================================= 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: -6.4713784600000004 6.7252540800000000 6.4063393699999995 -9.0599298700000013 -2.2417513299999996 -6.4063373599999993 -2.5885514100000000 -8.9670054799999992 6.4063454000000002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.320 11.320 11.320 88.877 91.124 88.877 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -4.9527737277127740E-002 -6.9338864624844981E-002 -1.9811086945241311E-002 5.1470769562438415E-002 -1.7156938546923423E-002 -6.8627638130224225E-002 5.2031783762921037E-002 -5.2031783637942343E-002 5.2031783325495629E-002 In SUPER-cell, number of atoms: 91 total: 91 POSCAR_STRCT atoms = 91 Accepted radius = 11 with 91 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/83eb1534-e11a-461e-bb88-75fec2aeedcc/W/Dir_lammps ['W'] elements: ['W'] 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 500/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = -22293.343 Pressure trial 2: scale=0.995 Pressure = 9415.7169 Pressure trial 3: scale=0.9974999999999999 Pressure = -6550.26412 Pressure trial 4: scale=0.99625 Pressure = 1402.435823 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/1, step_param=1000 Pressure trial 1: scale=0.99625 Pressure = 22352.385 Pressure trial 2: scale=1.0062499999999999 Pressure = -50318.1275 Pressure trial 3: scale=1.00125 Pressure = -15349.81775 Pressure trial 4: scale=0.99625 Pressure = 22352.38845 Pressure trial 5: scale=0.9987499999999999 Pressure = 3322.543778 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1500/1, step_param=1000 Pressure trial 1: scale=0.9987499999999999 Pressure = 24521.8202 Pressure trial 2: scale=1.0087499999999998 Pressure = -45738.8626 Pressure trial 3: scale=1.00375 Pressure = -12549.311391 Pressure trial 4: scale=0.9987499999999999 Pressure = 24521.8224 Pressure trial 5: scale=1.00125 Pressure = 5498.689125 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/1, step_param=1000 Pressure trial 1: scale=1.00125 Pressure = 39697.317 Pressure trial 2: scale=1.01125 Pressure = -29154.18504 Pressure trial 3: scale=1.00625 Pressure = 3755.93406 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000, 1000, 1 Adaptive temp step = 100 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500, 1500, 1 Adaptive temp step = 100 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000, 2000, 1 Adaptive temp step = 100 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2044.9288524999999 6621.7174760455109 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/1, step_param=1000 Pressure trial 1: scale=1.00625 Pressure = 94179.8272 Pressure trial 2: scale=1.01625 Pressure = 32228.83074 Pressure trial 3: scale=1.02625 Pressure = -23455.450455 Pressure trial 4: scale=1.0212500000000002 Pressure = 3986.51091 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2859.9890240000004 9730.5877996057407 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/1, step_param=1000 Pressure trial 1: scale=1.0212500000000002 Pressure = 23634.2997 Pressure trial 2: scale=1.0312500000000002 Pressure = -19743.140948 Pressure trial 3: scale=1.0262500000000003 Pressure = -5345.02541 Pressure trial 4: scale=1.0212500000000004 Pressure = 23685.4833 Pressure trial 5: scale=1.0237500000000004 Pressure = 9296.47601 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3687.3237335999997 12767.074323008450 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 4400/1, step_param=1000 Pressure trial 1: scale=1.0237500000000004 Pressure = 55629.52887 Pressure trial 2: scale=1.0337500000000004 Pressure = 9808.00591 Pressure trial 3: scale=1.0437500000000004 Pressure = -32248.412908 Pressure trial 4: scale=1.0387500000000005 Pressure = -10820.60378 Pressure trial 5: scale=1.0337500000000006 Pressure = 9945.05246 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 4400 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 3690.3093469999999 17748.023826534776 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/1, step_param=1000 Pressure trial 1: scale=1.0337500000000006 Pressure = -859.118463 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 8 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3712.0509952000002 17788.822923235817 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 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/2, step_param=1100 Pressure trial 1: scale=1.0237500000000004 Pressure = 27669.5075 Pressure trial 2: scale=1.0337500000000004 Pressure = -25368.12196 Pressure trial 3: scale=1.0287500000000005 Pressure = -570.42323 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/3, step_param=1200 Pressure trial 1: scale=1.0287500000000005 Pressure = 4203.48732 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/4, step_param=1300 Pressure trial 1: scale=1.0287500000000005 Pressure = 178.308852 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 4000, 4000, 4 Adaptive temp step = 100 4000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/2, step_param=1100 Pressure trial 1: scale=1.0337500000000006 Pressure = -8085.390505 Pressure trial 2: scale=1.0287500000000007 Pressure = 18980.7628 Pressure trial 3: scale=1.0312500000000007 Pressure = 1958.42016 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/3, step_param=1200 Pressure trial 1: scale=1.0312500000000007 Pressure = 13073.363281 Pressure trial 2: scale=1.0412500000000007 Pressure = -29663.962403 Pressure trial 3: scale=1.0362500000000008 Pressure = -10916.8749 Pressure trial 4: scale=1.0312500000000009 Pressure = 13885.24427 Pressure trial 5: scale=1.0337500000000008 Pressure = 1752.123658 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/4, step_param=1300 Pressure trial 1: scale=1.0337500000000008 Pressure = -7872.252298 Pressure trial 2: scale=1.028750000000001 Pressure = 21977.1538 Pressure trial 3: scale=1.0312500000000009 Pressure = 7953.344074 Pressure trial 4: scale=1.0337500000000008 Pressure = -8007.617984 Pressure trial 5: scale=1.0325000000000009 Pressure = -915.829664 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3797.5538080937995 105.76051039064446 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 3797.5538080937995 105.76051039064446 possibilities: current fit 0 3797.5538080937995 105.76051039064446 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 -12.819610 0.127915 995.061744 16.455123 344.474500 -0.00000056 down 9.06316550e-09 solid solid solid 1.25854002e-08 5.54093084e-09 Both original halves agree 11100 RESOLVED 1500/1 -12.746263 0.192395 1496.657100 16.617818 -2350.473018 0.00000011 up 0.00000000e+00 solid solid solid 0.00000000e+00 7.34686283e-09 Both original halves agree 11100 RESOLVED 2000/1 -12.674083 0.262861 2044.819450 16.807146 -7539.705105 -0.00000033 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/1 -12.552593 0.362662 2821.179605 16.833287 29272.375800 -0.00001164 down 0.00000000e+00 solid solid solid 0.00000000e+00 1.34290799e-08 Both original halves agree 11100 RESOLVED 3600/1 -12.229689 0.472521 3675.781540 18.011513 -43883.614050 -0.00003499 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 3600/2 -12.350218 0.458271 3564.924350 17.367420 11260.171295 -0.00002658 down 4.13416096e-08 solid solid solid 7.74230401e-08 5.26017903e-09 Both original halves agree 21200 RESOLVED 3600/3 -12.337325 0.470734 3661.877085 17.455773 2424.181918 -0.00004176 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 3600/4 -12.303412 0.462464 3597.547410 17.576781 -5080.554609 -0.00003359 down 0.00000000e+00 solid solid solid 1.37977086e-08 0.00000000e+00 Both original halves agree 11400 RESOLVED 4000/1 -11.748784 0.507257 3945.990270 19.199740 -21565.459845 0.00001478 up 6.28421886e-05 liquid liquid liquid 6.99378010e-05 5.57465762e-05 Both original halves agree 11100 RESOLVED 4000/2 -11.784966 0.509266 3961.618345 18.963423 -5737.869493 0.00002748 up 6.48877199e-05 liquid liquid liquid 7.40558365e-05 5.57196033e-05 Both original halves agree 11200 RESOLVED 4000/3 -11.763632 0.510244 3969.231375 19.050514 -8883.411938 0.00001913 up 5.80267861e-05 liquid liquid liquid 5.39404731e-05 6.21130991e-05 Both original halves agree 11300 RESOLVED 4000/4 -11.776860 0.509207 3961.161130 19.117236 -18741.750165 0.00001742 up 5.63569117e-05 liquid liquid liquid 5.02113810e-05 6.25024425e-05 Both original halves agree 11400 RESOLVED 4400/1 -11.678678 0.566878 4409.785115 19.504965 -21522.944735 0.00002018 up 5.70642172e-05 liquid liquid liquid 6.42475414e-05 4.98808931e-05 Both original halves agree 11100 RESOLVED 500/1 -12.887128 0.062530 486.424316 16.312754 -48.565294 0.00000021 up 0.00000000e+00 solid solid solid 0.00000000e+00 2.29868451e-09 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 (weighted counts); 0 unresolved trajectories Wrote /projects/bhin/hqj/sluschi_auto/83eb1534-e11a-461e-bb88-75fec2aeedcc/W/Dir_lammps/cost_table.out Collected 64 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 64 Total wall time = 8:42:20 Total seconds = 31340 Total GPU hours = 8.71 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 7 MT_LMP = 3797.5538080937995 STD_LMP = 105.76051039064446 SOLID (PBE present only): lammps_poteng_eV_per_atom = -12.30353338 PBE_energy_eV_per_atom = -12.39962167 N_solid_PBE = 4 SEM_lammps_solid_PBE = 2.57296278e-02 eV/atom SEM_PBE_solid = 2.51280322e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -11.76224249 PBE_energy_eV_per_atom = -11.91529107 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 1.97512697e-02 eV/atom SEM_PBE_liquid = 1.89442409e-02 eV/atom DH_LMP_raw_PBE = 0.54129089 eV/atom DH_LMP_PBE = 0.54129089 eV/atom DH_PBE = 0.48433060 eV/atom STD_DH_LMP_PBE = 3.24364979e-02 eV/atom STD_DH_PBE = 3.14690684e-02 eV/atom COV_DH_PBE_LMP = 1.02020063e-03 (eV/atom)^2 DH_raw_PBE = 0.48433060 eV/atom MT_PBE = 3397.93547882 K STD_PBE = 96.42407811 K === R2SCAN correction === N rows with R2SCAN energy = 7 MT_LMP = 3797.5538080937995 STD_LMP = 105.76051039064446 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -12.30353338 R2SCAN_energy_eV_per_atom = -50.73892677 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 2.57296278e-02 eV/atom SEM_R2SCAN_solid = 2.85125110e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -11.76224249 R2SCAN_energy_eV_per_atom = -50.21076356 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 1.97512697e-02 eV/atom SEM_R2SCAN_liquid = 1.87431597e-02 eV/atom DH_LMP_raw_R2SCAN = 0.54129089 eV/atom DH_LMP_R2SCAN = 0.54129089 eV/atom DH_R2SCAN = 0.52816321 eV/atom STD_DH_LMP_R2SCAN = 3.24364979e-02 eV/atom STD_DH_R2SCAN = 3.41213909e-02 eV/atom COV_DH_R2SCAN_LMP = 1.10374407e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.52816321 eV/atom MT_R2SCAN = 3705.45350745 K STD_R2SCAN = 106.02571185 K === DFT corrections end ===