Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.247485 ± 0.0126 eV/atom
23.8786 ± 1.21 kJ/mol of atoms
|
8.11656e-05 ± 4.33e-06
eV/(atom K)
7.83129 ± 0.418 J/(mol of atoms K)
|
| PBE |
0.249385 ± 0.0149 eV/atom
24.062 ± 1.44 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
7.83129 ± 0.418 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.247485 ± 0.0126 eV/atom
23.8786 ± 1.21 kJ/mol of atoms
|
8.11656e-05 ± 4.33e-06
eV/(atom K)
7.83129 ± 0.418 J/(mol of atoms K)
|
| R2SCAN |
0.266911 ± 0.0161 eV/atom
25.753 ± 1.55 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
7.83129 ± 0.418 J/(mol of atoms K)
|
ΔH is the liquid-minus-solid value reported by the existing correction workflow. Each uMLIP row uses the sample set matched to that DFT method. Uncertainties are standard errors; — means unavailable.
ΔS is estimated as ΔHuMLIP/Tm,uMLIP. Its propagated uncertainty assumes these two quantities are independent. The current PBE/R2SCAN correction inherits this entropy estimate; it is not an independently calculated DFT entropy.
| Sample set | Cp,solid | Cp,liquid |
|---|---|---|
| uMLIP (PBE sample set) |
— J/(mol of atoms K)
— eV/(atom K)
|
— J/(mol of atoms K)
— eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
— J/(mol of atoms K)
— eV/(atom K)
|
— J/(mol of atoms K)
— eV/(atom K)
|
Values reported in SLUSCHI.out by the correction workflow. These are uMLIP potential-energy–temperature slopes for the PBE/R2SCAN sample sets, not full thermodynamic heat capacities or independent DFT heat capacities. The workflow may substitute the other phase's slope when one is unavailable. Uncertainties are not reported; — means unavailable.
| Vsolid [ų/atom] | Vliquid [ų/atom] | ΔV [ų/atom] |
|---|---|---|
| 19.7305 ± 0.0606 | 20.6683 ± 0.0607 | 0.937882 ± 0.0732 |
=======================================================================================================
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:
-1.6549278068830002 1.6549278068829993 11.584494648181000
11.584494648181000 1.6549278068830002 1.6549278068830002
-1.6549278068830002 11.584494648181000 -1.6549278068830002
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.819 11.819 11.819 91.124 88.877 88.877
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
-1.3280350893019819E-002 8.3002193081373868E-002 -9.9602631697648641E-003
9.9602631697648641E-003 1.3280350893019819E-002 8.3002193081373868E-002
8.3002193081373868E-002 9.9602631697648641E-003 -1.3280350893019812E-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: /data/qhong7/qhong7/sluschi_lammps/src ===
/data/qhong7/qhong7/sluschi_auto/bcbe6236-cec3-44e0-a6ec-3009daf5b674/Ta/Dir_lammps
['Ta']
elements: ['Ta']
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 = -7703.80599
Pressure trial 2: scale=0.995
Pressure = 15312.67936
Pressure trial 3: scale=0.9974999999999999
Pressure = 3677.180002
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=0.9974999999999999
Pressure = 22716.4785
Pressure trial 2: scale=1.0074999999999998
Pressure = -26591.8795
Pressure trial 3: scale=1.0025
Pressure = -2903.110783
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=1.0025
Pressure = 24101.94249
Pressure trial 2: scale=1.0125
Pressure = -22646.2453
Pressure trial 3: scale=1.0075
Pressure = -238.24725
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=1.0075
Pressure = 40492.1006
Pressure trial 2: scale=1.0175
Pressure = -4193.10129
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 6619.7525280233249
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=1.0175
Pressure = 32938.321
Pressure trial 2: scale=1.0275
Pressure = -7396.85964
Pressure trial 3: scale=1.0225000000000002
Pressure = 11737.36874
Pressure trial 4: scale=1.0250000000000001
Pressure = 1190.308014
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 9750.3041379932529
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=1.0250000000000001
Pressure = 29520.02274
Pressure trial 2: scale=1.0350000000000001
Pressure = -9581.627562
Pressure trial 3: scale=1.0300000000000002
Pressure = 9733.90752
Pressure trial 4: scale=1.0325000000000002
Pressure = -113.57741
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
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': 5, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14277.178891663096
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/1, step_param=1000
Pressure trial 1: scale=1.0250000000000001
Pressure = 10061.78961
Pressure trial 2: scale=1.0350000000000001
Pressure = -24365.387
Pressure trial 3: scale=1.0300000000000002
Pressure = -7716.33362
Pressure trial 4: scale=1.0250000000000004
Pressure = 10712.90058
Pressure trial 5: scale=1.0275000000000003
Pressure = 1664.253918
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
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
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13759.948979580742
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/2, step_param=1100
Pressure trial 1: scale=1.0275000000000003
Pressure = 12499.7356
Pressure trial 2: scale=1.0375000000000003
Pressure = -21390.98357
Pressure trial 3: scale=1.0325000000000004
Pressure = -3649.683672
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/3, step_param=1200
Pressure trial 1: scale=1.0325000000000004
Pressure = -2456.470986
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/4, step_param=1300
Pressure trial 1: scale=1.0325000000000004
Pressure = -1607.756419
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
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=1.0325000000000002
Pressure = 6395.618838
Pressure trial 2: scale=1.0425000000000002
Pressure = -24076.38719
Pressure trial 3: scale=1.0375000000000003
Pressure = -9320.94155
Pressure trial 4: scale=1.0325000000000004
Pressure = 6201.898094
Pressure trial 5: scale=1.0350000000000004
Pressure = -2426.52972
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/3, step_param=1200
Pressure trial 1: scale=1.0350000000000004
Pressure = 1487.24014
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/4, step_param=1300
Pressure trial 1: scale=1.0350000000000004
Pressure = 947.8502
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2954.7657422790257 361.30057058696769
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 3 4
3600 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/2, step_param=1100
Pressure trial 1: scale=1.0250000000000001
Pressure = 970.519422
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/3, step_param=1200
Pressure trial 1: scale=1.0250000000000001
Pressure = -689.25239
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/4, step_param=1300
Pressure trial 1: scale=1.0250000000000001
Pressure = 767.220713
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
2800, 2800, 4
Adaptive temp step = 100
2800 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 16 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3117.0027239098936 115.99177258639972
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 1 3 4
3600 0 4 4
current fit
1 3117.0027239098936 115.99177258639972
possibilities:
current fit
0 3117.0027239098936 115.99177258639972
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 -11.745329 0.129978 1011.109888 18.717322 -1065.184464 -0.00000020 down 3.66421450e-09 P-1 (2) solid solid solid 2.64441137e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -11.678655 0.193414 1504.583390 18.985287 -6077.067930 0.00000051 up 0.00000000e+00 P1 (1) solid solid solid 1.25046736e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED
2000/1 -11.555785 0.253383 1971.082705 19.289248 795.491860 0.00000131 up 7.45210272e-07 P1 (1) solid solid solid 5.70929405e-07 9.19491139e-07 Both original halves agree 11100 RESOLVED
2800/1 -11.471790 0.358321 2787.407475 19.388967 18756.413705 -0.00000839 down 0.00000000e+00 P1 (1) solid solid solid 1.48510634e-07 0.00000000e+00 Both original halves agree 11100 RESOLVED
2800/2 -11.479045 0.359990 2800.388130 19.403065 16719.137100 -0.00000971 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED
2800/3 -11.477944 0.361103 2809.047500 19.435502 13099.222295 -0.00001480 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 4.79706098e-08 Both original halves agree 11300 RESOLVED
2800/4 -11.471687 0.362066 2816.543030 19.486710 10505.152180 -0.00001830 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED
3200/1 -11.370878 0.408781 3179.937970 19.995792 -4644.682869 -0.00000854 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21100 RESOLVED
3200/2 -11.108684 0.407539 3170.280460 20.830077 -3635.586770 0.00000576 up 3.35654030e-05 P1 (1) liquid liquid liquid 3.64087083e-05 3.07220976e-05 Both original halves agree 11200 RESOLVED
3200/3 -11.117287 0.402063 3127.676850 20.690228 3514.678467 0.00001176 up 3.67897164e-05 P1 (1) liquid liquid liquid 4.06513643e-05 3.29280685e-05 Both original halves agree 11300 RESOLVED
3200/4 -11.106221 0.401902 3126.428230 20.808931 -2463.589689 0.00000570 up 4.72426488e-05 P1 (1) liquid liquid liquid 3.95511501e-05 5.49341476e-05 Both original halves agree 11400 RESOLVED
3600/1 -11.025341 0.464092 3610.205580 21.251575 -12219.388160 0.00000803 up 3.98775853e-05 P1 (1) liquid liquid liquid 3.83927744e-05 4.13623963e-05 Both original halves agree 11100 RESOLVED
3600/2 -11.054346 0.460642 3583.369325 20.907274 5712.365097 -0.00000102 down 4.94635696e-05 P1 (1) liquid liquid liquid 4.90414837e-05 4.98856556e-05 Both original halves agree 21200 RESOLVED
3600/3 -11.033581 0.460114 3579.259455 21.011198 2304.691341 0.00000104 up 4.38747882e-05 P1 (1) liquid liquid liquid 4.20746483e-05 4.56749281e-05 Both original halves agree 21300 RESOLVED
3600/4 -11.029768 0.462954 3601.356920 21.263362 -10635.617210 0.00000656 up 5.01096073e-05 P1 (1) liquid liquid liquid 4.64475894e-05 5.37716252e-05 Both original halves agree 11400 RESOLVED
500/1 -11.800360 0.064212 499.507125 18.495949 1673.748109 0.00000013 up 0.00000000e+00 Im-3m (229) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 16 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/bcbe6236-cec3-44e0-a6ec-3009daf5b674/Ta/Dir_lammps/cost_table.out
Collected 55 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns) = 55
Total wall time = 3:44:34
Total seconds = 13474
Total GPU hours = 3.74
====================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src ===
/data/qhong7/qhong7/sluschi_auto/bcbe6236-cec3-44e0-a6ec-3009daf5b674/Ta/Dir_lammps
['Ta']
elements: ['Ta']
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: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
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 16 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3117.9528083723017 116.08978772085825
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 1 3 4
3600 0 4 4
current fit
1 3117.9528083723017 116.08978772085825
possibilities:
current fit
0 3117.9528083723017 116.08978772085825
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 8 MD duplicate(s) at 3200.0000000000000 K
3000, 3000, 4
Adaptive temp step = 100
3000 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3000/1, step_param=1000
Pressure trial 1: scale=1.0325000000000004
Pressure = -24036.2753
Pressure trial 2: scale=1.0275000000000005
Pressure = -7804.580773
Pressure trial 3: scale=1.0225000000000006
Pressure = 11723.36773
Pressure trial 4: scale=1.0250000000000006
Pressure = 1842.18236
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3000/2, step_param=1100
Pressure trial 1: scale=1.0250000000000006
Pressure = 7121.822116
Pressure trial 2: scale=1.0350000000000006
Pressure = -28802.7583
Pressure trial 3: scale=1.0300000000000007
Pressure = -11754.7392
Pressure trial 4: scale=1.0250000000000008
Pressure = 6853.923273
Pressure trial 5: scale=1.0275000000000007
Pressure = -2017.577208
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3000/3, step_param=1200
Pressure trial 1: scale=1.0275000000000007
Pressure = 2668.78263
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3000/4, step_param=1300
Pressure trial 1: scale=1.0275000000000007
Pressure = -743.026316
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
3200, 3200, 8
Adaptive temp step = 100
3200 K: 4/8 usable completed; 4 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/5, step_param=1400
Pressure trial 1: scale=1.0325000000000004
Pressure = -9835.684683
Pressure trial 2: scale=1.0275000000000005
Pressure = 8396.65846
Pressure trial 3: scale=1.0300000000000005
Pressure = -14.14107
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 5/8 usable completed; 5 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/6, step_param=1500
Pressure trial 1: scale=1.0300000000000005
Pressure = -3145.20802
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 6/8 usable completed; 6 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/7, step_param=1600
Pressure trial 1: scale=1.0300000000000005
Pressure = 2959.58956
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 7/8 usable completed; 7 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/8, step_param=1700
Pressure trial 1: scale=1.0300000000000005
Pressure = 2774.10809
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 8/8 usable completed; 8 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 24 trajectories
Wrote phase_pred.csv: {'solid': 11, 'liquid': 13}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3008.7981200101749 81.556982976471843
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3000 2 2 4
3200 1 7 8
3600 0 4 4
current fit
1 3008.7981200101749 81.556982976471843
possibilities:
current fit
1 3008.5362650358961 81.433034663866522
possibilities:
500.00000000000000 2.0000000000000000 0.0000000000000000 2
1 3008.6029867916127 81.526037405973369
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3009.2176714354523 81.291563361396172
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3008.9345925218563 81.656738221702739
1500.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3009.1812694575574 81.405692897343755
1500.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3008.9589183047538 81.478637039443782
2000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3009.5143926453138 80.596733559848616
2000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3009.7815904845638 80.364384791087645
2800.0000000000000 8.0000000000000000 0.0000000000000000 8
1 3033.3332691169826 58.019835920567026
2800.0000000000000 6.0000000000000000 2.0000000000000000 8
1 2925.5055313901039 121.61820345523049
3000.0000000000000 4.0000000000000000 4.0000000000000000 8
1 3003.3944103868212 71.047609079370389
3000.0000000000000 4.0000000000000000 4.0000000000000000 8
1 3003.5821106631438 71.186420497666788
3200.0000000000000 2.0000000000000000 14.000000000000000 16
1 3002.3992324480041 76.539446699953331
3200.0000000000000 4.0000000000000000 12.000000000000000 16
1 3028.4199057821043 103.98878084289997
3600.0000000000000 0.0000000000000000 8.0000000000000000 8
1 3010.3001383592541 74.396840594362914
750.00000000000000 4.0000000000000000 0.0000000000000000 4
1 3009.4771464810456 81.586332836851241
1250.0000000000000 4.0000000000000000 0.0000000000000000 4
1 3008.9982206388154 81.700739516333726
1750.0000000000000 4.0000000000000000 0.0000000000000000 4
1 3009.9970361196069 80.103290114156138
2400.0000000000000 4.0000000000000000 0.0000000000000000 4
1 3015.5233902700675 71.655564918497106
2900.0000000000000 3.0000000000000000 1.0000000000000000 4
1 3011.9272011208773 65.778588406614389
3100.0000000000000 1.0000000000000000 3.0000000000000000 4
1 3000.0168444831006 77.086332029642875
3400.0000000000000 0.0000000000000000 4.0000000000000000 4
1 3008.8228923461938 71.536689576225811
=== Find next job to run ===
next job: 8 MD duplicate(s) at 2800.0000000000000 K
2800, 2800, 8
Adaptive temp step = 100
2800 K: 4/8 usable completed; 4 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/5, step_param=1400
Pressure trial 1: scale=1.0250000000000001
Pressure = 641.19523
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 5/8 usable completed; 5 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/6, step_param=1500
Pressure trial 1: scale=1.0250000000000001
Pressure = 6365.516849
Pressure trial 2: scale=1.0350000000000001
Pressure = -25952.68586
Pressure trial 3: scale=1.0300000000000002
Pressure = -11514.79773
Pressure trial 4: scale=1.0250000000000004
Pressure = 8000.796498
Pressure trial 5: scale=1.0275000000000003
Pressure = -1755.14709
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 6/8 usable completed; 6 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/7, step_param=1600
Pressure trial 1: scale=1.0275000000000003
Pressure = -1115.8614
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 7/8 usable completed; 7 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/8, step_param=1700
Pressure trial 1: scale=1.0275000000000003
Pressure = -7115.58681
Pressure trial 2: scale=1.0225000000000004
Pressure = 16598.95685
Pressure trial 3: scale=1.0250000000000004
Pressure = 7274.77098
Pressure trial 4: scale=1.0275000000000003
Pressure = -2301.8123
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 8/8 usable completed; 8 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 28 trajectories
Wrote phase_pred.csv: {'solid': 15, 'liquid': 13}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3033.6569104753626 57.849489413230117
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 8 0 8
3000 2 2 4
3200 1 7 8
3600 0 4 4
current fit
1 3033.6569104753626 57.849489413230117
possibilities:
current fit
1 3033.1609612357247 58.055981091281474
possibilities:
500.00000000000000 2.0000000000000000 0.0000000000000000 2
1 3033.2603708072247 57.844475382915981
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3033.5255578318483 57.885212815260196
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3033.5168651844251 57.932060479022390
1500.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3033.2056412685479 57.945593003135009
1500.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3033.2429417426838 58.031185283939998
2000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3033.3553027460312 58.100071141150103
2000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3033.1704329826039 58.052663349899007
2800.0000000000000 16.000000000000000 0.0000000000000000 16
1 3045.5150193492454 50.199687848375348
2800.0000000000000 12.000000000000000 4.0000000000000000 16
1 2953.0158463204889 82.253124194483789
3000.0000000000000 4.0000000000000000 4.0000000000000000 8
1 3022.7794517051771 50.480696150981075
3000.0000000000000 4.0000000000000000 4.0000000000000000 8
1 3022.6562539758829 50.684584979689511
3200.0000000000000 2.0000000000000000 14.000000000000000 16
1 3029.7258631820964 52.051869298913914
3200.0000000000000 4.0000000000000000 12.000000000000000 16
1 3068.5050660169850 60.293536547019116
3600.0000000000000 0.0000000000000000 8.0000000000000000 8
1 3031.8488301709258 56.187850458670724
750.00000000000000 4.0000000000000000 0.0000000000000000 4
1 3033.4436035866906 57.895618437714184
1250.0000000000000 4.0000000000000000 0.0000000000000000 4
1 3033.0647074543094 57.843456019806531
1750.0000000000000 4.0000000000000000 0.0000000000000000 4
1 3033.1845968330385 58.070207015656635
2400.0000000000000 4.0000000000000000 0.0000000000000000 4
1 3033.7644645445694 57.521135438219694
2900.0000000000000 3.0000000000000000 1.0000000000000000 4
1 3024.9882971850793 55.361870858527709
3100.0000000000000 1.0000000000000000 3.0000000000000000 4
1 3025.7745518483653 50.740928879832737
3400.0000000000000 0.0000000000000000 4.0000000000000000 4
1 3029.4670072919653 54.556420543577588
=== Find next job to run ===
next job: 8 MD duplicate(s) at 3000.0000000000000 K
3000, 3000, 8
Adaptive temp step = 100
3000 K: 4/8 usable completed; 4 genuinely resolved; no replacement attempts
Starting NEW trajectory 3000/5, step_param=1400
Pressure trial 1: scale=1.0275000000000007
Pressure = -289.047281
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3000 K: 5/8 usable completed; 5 genuinely resolved; no replacement attempts
Starting NEW trajectory 3000/6, step_param=1500
Pressure trial 1: scale=1.0275000000000007
Pressure = -2125.51183
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3000 K: 6/8 usable completed; 6 genuinely resolved; no replacement attempts
Starting NEW trajectory 3000/7, step_param=1600
Pressure trial 1: scale=1.0275000000000007
Pressure = 660.94345
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3000 K: 7/8 usable completed; 7 genuinely resolved; no replacement attempts
Starting NEW trajectory 3000/8, step_param=1700
Pressure trial 1: scale=1.0275000000000007
Pressure = -2546.085462
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3000 K: 8/8 usable completed; 8 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 32 trajectories
Wrote phase_pred.csv: {'solid': 18, 'liquid': 14}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3049.1316033138210 49.417609415880499
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 8 0 8
3000 5 3 8
3200 1 7 8
3600 0 4 4
current fit
1 3049.1316033138210 49.417609415880499
possibilities:
current fit
1 3049.6398924909781 49.465730428035066
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 -11.745329 0.129978 1011.109888 18.717322 -1065.184464 -0.00000020 down 3.66421450e-09 P-1 (2) solid solid solid 2.64441137e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -11.678655 0.193414 1504.583390 18.985287 -6077.067930 0.00000051 up 0.00000000e+00 P1 (1) solid solid solid 1.25046736e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED
2000/1 -11.555785 0.253383 1971.082705 19.289248 795.491860 0.00000131 up 7.45210272e-07 P1 (1) solid solid solid 5.70929405e-07 9.19491139e-07 Both original halves agree 11100 RESOLVED
2800/1 -11.471790 0.358321 2787.407475 19.388967 18756.413705 -0.00000839 down 0.00000000e+00 P1 (1) solid solid solid 1.48510634e-07 0.00000000e+00 Both original halves agree 11100 RESOLVED
2800/2 -11.479045 0.359990 2800.388130 19.403065 16719.137100 -0.00000971 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED
2800/3 -11.477944 0.361103 2809.047500 19.435502 13099.222295 -0.00001480 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 4.79706098e-08 Both original halves agree 11300 RESOLVED
2800/4 -11.471687 0.362066 2816.543030 19.486710 10505.152180 -0.00001830 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED
2800/5 -11.471462 0.360710 2805.991105 19.453488 13404.191760 -0.00001583 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11500 RESOLVED
2800/6 -11.484108 0.360419 2803.730020 19.341321 19884.982515 -0.00001204 down 0.00000000e+00 P1 (1) solid solid solid 2.16058570e-08 0.00000000e+00 Both original halves agree 11600 RESOLVED
2800/7 -11.435208 0.362598 2820.680735 19.868539 -14130.543350 -0.00003199 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11700 RESOLVED
2800/8 -11.452352 0.354858 2760.469325 19.661681 505.132647 -0.00000782 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21800 RESOLVED
3000/1 -11.422860 0.386054 3003.144955 19.699050 6116.092016 -0.00001224 down 2.57857884e-07 P1 (1) solid solid solid 8.12980866e-08 4.34417682e-07 Both original halves agree 11100 RESOLVED
3000/2 -11.429137 0.383794 2985.565435 19.561316 15124.829905 -0.00000773 down 1.02692721e-07 P1 (1) solid solid solid 0.00000000e+00 2.84725152e-07 Both original halves agree 11200 RESOLVED
3000/3 -11.156476 0.389624 3030.917615 20.671039 -5122.187540 0.00000319 up 3.40696698e-05 P1 (1) liquid liquid liquid 2.89919683e-05 3.91473713e-05 Both original halves agree 31300 RESOLVED
3000/4 -11.163680 0.386684 3008.048615 20.525172 3664.262480 0.00000467 up 2.27099351e-05 P1 (1) liquid liquid liquid 2.15612407e-05 2.38586296e-05 Both original halves agree 21400 RESOLVED
3000/5 -11.417437 0.384298 2989.485660 19.764658 1601.222914 -0.00001167 down 1.50529238e-07 P1 (1) solid solid solid 6.22977790e-08 2.38760697e-07 Both original halves agree 21500 RESOLVED
3000/6 -11.373155 0.387449 3013.992725 20.173208 -22245.460500 -0.00002856 down 0.00000000e+00 P1 (1) solid solid solid 5.78941401e-07 0.00000000e+00 Both original halves agree 11600 RESOLVED
3000/7 -11.167825 0.379108 2949.110555 20.579848 -1035.835746 0.00000042 up 2.24346316e-05 P1 (1) liquid liquid liquid 2.29635928e-05 2.19056705e-05 Both original halves agree 31700 RESOLVED
3000/8 -11.418612 0.390228 3035.612875 19.818017 -3094.292846 -0.00002200 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11800 RESOLVED
3200/1 -11.370878 0.408781 3179.937970 19.995792 -4644.682869 -0.00000854 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21100 RESOLVED
3200/2 -11.108684 0.407539 3170.280460 20.830077 -3635.586770 0.00000576 up 3.35654030e-05 P1 (1) liquid liquid liquid 3.64087083e-05 3.07220976e-05 Both original halves agree 11200 RESOLVED
3200/3 -11.117287 0.402063 3127.676850 20.690228 3514.678467 0.00001176 up 3.67897164e-05 P1 (1) liquid liquid liquid 4.06513643e-05 3.29280685e-05 Both original halves agree 11300 RESOLVED
3200/4 -11.106221 0.401902 3126.428230 20.808931 -2463.589689 0.00000570 up 4.72426488e-05 P1 (1) liquid liquid liquid 3.95511501e-05 5.49341476e-05 Both original halves agree 11400 RESOLVED
3200/5 -11.104031 0.413301 3215.101575 20.922136 -9640.389057 0.00000612 up 3.49228523e-05 P1 (1) liquid liquid liquid 3.91275246e-05 3.07181799e-05 Both original halves agree 11500 RESOLVED
3200/6 -11.105662 0.413778 3218.814565 20.893727 -6763.057320 0.00000806 up 3.83609463e-05 P1 (1) liquid liquid liquid 3.61243675e-05 4.05975250e-05 Both original halves agree 11600 RESOLVED
3200/7 -11.098593 0.409780 3187.710860 20.883383 -5468.245760 0.00001064 up 3.78863303e-05 P1 (1) liquid liquid liquid 3.23161032e-05 4.34565573e-05 Both original halves agree 11700 RESOLVED
3200/8 -11.129397 0.408475 3177.555445 20.680641 1417.578799 0.00001654 up 4.54205595e-05 P1 (1) liquid liquid liquid 4.48802735e-05 4.59608454e-05 Both original halves agree 11800 RESOLVED
3600/1 -11.025341 0.464092 3610.205580 21.251575 -12219.388160 0.00000803 up 3.98775853e-05 P1 (1) liquid liquid liquid 3.83927744e-05 4.13623963e-05 Both original halves agree 11100 RESOLVED
3600/2 -11.054346 0.460642 3583.369325 20.907274 5712.365097 -0.00000102 down 4.94635696e-05 P1 (1) liquid liquid liquid 4.90414837e-05 4.98856556e-05 Both original halves agree 21200 RESOLVED
3600/3 -11.033581 0.460114 3579.259455 21.011198 2304.691341 0.00000104 up 4.38747882e-05 P1 (1) liquid liquid liquid 4.20746483e-05 4.56749281e-05 Both original halves agree 21300 RESOLVED
3600/4 -11.029768 0.462954 3601.356920 21.263362 -10635.617210 0.00000656 up 5.01096073e-05 P1 (1) liquid liquid liquid 4.64475894e-05 5.37716252e-05 Both original halves agree 11400 RESOLVED
500/1 -11.800360 0.064212 499.507125 18.495949 1673.748109 0.00000013 up 0.00000000e+00 Im-3m (229) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 32 trajectories
Wrote phase_pred.csv: {'solid': 18, 'liquid': 14}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/bcbe6236-cec3-44e0-a6ec-3009daf5b674/Ta/Dir_lammps/cost_table.out
Collected 103 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 32
Total log files (incl. subruns) = 103
Total wall time = 6:52:08
Total seconds = 24728
Total GPU hours = 6.87
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3049.131603313821
STD_LMP = 49.4176094158805
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -11.41788418
PBE_energy_eV_per_atom = -11.44365166
N_solid_PBE = 5
SEM_lammps_solid_PBE = 1.09868176e-02 eV/atom
SEM_PBE_solid = 1.33296343e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -11.17039963
PBE_energy_eV_per_atom = -11.19426671
N_liquid_PBE = 3
SEM_lammps_liquid_PBE = 6.15286176e-03 eV/atom
SEM_PBE_liquid = 6.61168178e-03 eV/atom
DH_LMP_raw_PBE = 0.24748454 eV/atom
DH_LMP_PBE = 0.24748454 eV/atom
DH_PBE = 0.24938495 eV/atom
STD_DH_LMP_PBE = 1.25923735e-02 eV/atom
STD_DH_PBE = 1.48792973e-02 eV/atom
COV_DH_PBE_LMP = 1.86243588e-04 (eV/atom)^2
DH_raw_PBE = 0.24938495 eV/atom
MT_PBE = 3072.54559669 K
STD_PBE = 59.59186331 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3049.131603313821
STD_LMP = 49.4176094158805
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -11.41788418
R2SCAN_energy_eV_per_atom = -48.18747470
N_solid_R2SCAN = 5
SEM_lammps_solid_R2SCAN = 1.09868176e-02 eV/atom
SEM_R2SCAN_solid = 1.45388786e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -11.17039963
R2SCAN_energy_eV_per_atom = -47.92056386
N_liquid_R2SCAN = 3
SEM_lammps_liquid_R2SCAN = 6.15286176e-03 eV/atom
SEM_R2SCAN_liquid = 6.83559958e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.24748454 eV/atom
DH_LMP_R2SCAN = 0.24748454 eV/atom
DH_R2SCAN = 0.26691084 eV/atom
STD_DH_LMP_R2SCAN = 1.25923735e-02 eV/atom
STD_DH_R2SCAN = 1.60656283e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.99875421e-04 (eV/atom)^2
DH_raw_R2SCAN = 0.26691084 eV/atom
MT_R2SCAN = 3288.47313320 K
STD_R2SCAN = 67.62434093 K
=== DFT corrections end ===
Ta BCC ATAT SQS xTa=1 1.0 1.654927806883 1.654927806883 1.654927806883 1.654927806883 -1.654927806883 1.654927806883 1.654927806883 1.654927806883 -1.654927806883 Ta 1 Direct 0.000000000000 0.000000000000 0.000000000000
No output files have been received yet.