Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.169252 ± 0.0132 eV/atom
16.3303 ± 1.28 kJ/mol of atoms
|
9.33851e-05 ± 7.78e-06
eV/(atom K)
9.01029 ± 0.75 J/(mol of atoms K)
|
| PBE |
0.138908 ± 0.0102 eV/atom
13.4026 ± 0.986 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
9.01029 ± 0.75 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.169252 ± 0.0132 eV/atom
16.3303 ± 1.28 kJ/mol of atoms
|
9.33851e-05 ± 7.78e-06
eV/(atom K)
9.01029 ± 0.75 J/(mol of atoms K)
|
| R2SCAN |
0.148322 ± 0.0103 eV/atom
14.3109 ± 0.994 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
9.01029 ± 0.75 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) |
19.6704 J/(mol of atoms K)
0.00020387 eV/(atom K)
|
22.6839 J/(mol of atoms K)
0.000235102 eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
19.6704 J/(mol of atoms K)
0.00020387 eV/(atom K)
|
22.6839 J/(mol of atoms K)
0.000235102 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] |
|---|---|---|
| 10.5667 ± 0.029 | 10.8932 ± 0.0404 | 0.326518 ± 0.0398 |
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -11.464000000000000
0.0000000000000000 11.464000000000000 0.0000000000000000
11.464000000000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.464 11.464 11.464 90.000 90.000 90.000
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 8.7229588276343334E-002
0.0000000000000000 8.7229588276343334E-002 -0.0000000000000000
-8.7229588276343334E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 128 total: 128
POSCAR_STRCT atoms = 128
Accepted radius = 11 with 128 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/3d65b75c-494a-4d5e-87ec-397734a451e1/Fe2/Dir_lammps
['Fe']
elements: ['Fe']
counts: [128]
solid atom IDs: 1:128
liquid atom IDs: 129:256
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 = -81509.365
Pressure trial 2: scale=0.995
Pressure = -50458.8866
Pressure trial 3: scale=0.99
Pressure = -17060.352086
Pressure trial 4: scale=0.985
Pressure = 18807.7808
Pressure trial 5: scale=0.9874999999999999
Pressure = 762.23828
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=0.9874999999999999
Pressure = 50075.3378
Pressure trial 2: scale=0.9974999999999999
Pressure = -23669.482728
Pressure trial 3: scale=0.9924999999999999
Pressure = 12116.05649
Pressure trial 4: scale=0.9949999999999999
Pressure = -4292.55968
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=0.9949999999999999
Pressure = 42824.2257
Pressure trial 2: scale=1.005
Pressure = -22950.867949
Pressure trial 3: scale=0.9999999999999999
Pressure = 12683.00161
Pressure trial 4: scale=1.0025
Pressure = -6588.34292
Pressure trial 5: scale=1.00125
Pressure = 3642.01145
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 = 48384.3235
Pressure trial 2: scale=1.01125
Pressure = -19302.31924
Pressure trial 3: scale=1.00625
Pressure = 18033.20324
Pressure trial 4: scale=1.00875
Pressure = -1699.702665
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 2000 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 3, '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: 1514.7393730000001 7258.0960299849276
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1750/1, step_param=1000
Pressure trial 1: scale=1.00875
Pressure = -25592.24976
Pressure trial 2: scale=1.0037500000000001
Pressure = 7887.56961
Pressure trial 3: scale=1.00625
Pressure = -12037.77577
Pressure trial 4: scale=1.0050000000000001
Pressure = 217.711558
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1750 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': 4, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6968.1015321223795
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/1, step_param=1000
Pressure trial 1: scale=1.00875
Pressure = -12023.40138
Pressure trial 2: scale=1.0037500000000001
Pressure = 16889.93136
Pressure trial 3: scale=1.00625
Pressure = 190.92318
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1875 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': 4, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1793.5516874999998 6993.4824958295221
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1750/2, step_param=1100
Pressure trial 1: scale=1.0050000000000001
Pressure = 1589.377139
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1750 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1750/3, step_param=1200
Pressure trial 1: scale=1.0050000000000001
Pressure = -1811.715196
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1750 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1750/4, step_param=1300
Pressure trial 1: scale=1.0050000000000001
Pressure = -609.066815
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1750 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1875, 1875, 4
Adaptive temp step = 100
1875 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/2, step_param=1100
Pressure trial 1: scale=1.00625
Pressure = 2159.16778
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/3, step_param=1200
Pressure trial 1: scale=1.00625
Pressure = -542.878955
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/4, step_param=1300
Pressure trial 1: scale=1.00625
Pressure = -3213.25283
Production: at most 8 blocks of 10000 steps, including the first
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/3d65b75c-494a-4d5e-87ec-397734a451e1/Fe2/Dir_lammps
['Fe']
elements: ['Fe']
counts: [128]
solid atom IDs: 1:128
liquid atom IDs: 129:256
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
Initial scan stopped at 2000 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 7, 'liquid': 4, 'unresolved': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 1812.8908589999999 6734.2772544411264
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 3 1 4
1875 1 2 3
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1625/1, step_param=1000
Pressure trial 1: scale=1.00125
Pressure = 15605.13458
Pressure trial 2: scale=1.01125
Pressure = -51983.2178
Pressure trial 3: scale=1.00625
Pressure = -25470.0074
Pressure trial 4: scale=1.0012500000000002
Pressure = 3615.58054
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1625 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1875, 1875, 4
Adaptive temp step = 100
ERROR: trajectory scheduler failed; stopping
Stopped: MD scheduler failed at 1875 K (exit 2).
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/3d65b75c-494a-4d5e-87ec-397734a451e1/Fe2/Dir_lammps
['Fe']
elements: ['Fe']
counts: [128]
solid atom IDs: 1:128
liquid atom IDs: 129:256
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
Initial scan stopped at 2000 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 4}
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: 1828.6629199999998 6613.7603917093829
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 3 1 4
1875 1 2 3
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1625/2, step_param=1100
Pressure trial 1: scale=1.0012500000000002
Pressure = 15811.19146
Pressure trial 2: scale=1.0112500000000002
Pressure = -44901.9945
Pressure trial 3: scale=1.0062500000000003
Pressure = -19630.73398
Pressure trial 4: scale=1.0012500000000004
Pressure = 13140.84963
Pressure trial 5: scale=1.0037500000000004
Pressure = -10909.58497
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1625 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1625/3, step_param=1200
Pressure trial 1: scale=1.0037500000000004
Pressure = -13007.15115
Pressure trial 2: scale=0.9987500000000004
Pressure = 32612.6671
Pressure trial 3: scale=1.0012500000000004
Pressure = 9955.76927
Pressure trial 4: scale=1.0037500000000004
Pressure = -6968.809484
Pressure trial 5: scale=1.0025000000000004
Pressure = 1063.11507
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1625 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1625/4, step_param=1300
Pressure trial 1: scale=1.0025000000000004
Pressure = 1091.25704
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1625 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1875, 1875, 4
Adaptive temp step = 100
1875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/4, step_param=1300
Pressure trial 1: scale=1.00625
Pressure = -3919.30116
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1875, 1875, 4
Adaptive temp step = 100
1875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
2000, 2000, 4
Adaptive temp step = 100
2000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/2, step_param=1100
Pressure trial 1: scale=1.00875
Pressure = -7555.81946
Pressure trial 2: scale=1.0037500000000001
Pressure = 26322.94917
Pressure trial 3: scale=1.00625
Pressure = 18792.58296
Pressure trial 4: scale=1.00875
Pressure = -7977.42489
Pressure trial 5: scale=1.0075
Pressure = 5992.703755
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/3, step_param=1200
Pressure trial 1: scale=1.0075
Pressure = -6417.553611
Pressure trial 2: scale=1.0025000000000002
Pressure = 37838.8569
Pressure trial 3: scale=1.0050000000000001
Pressure = 22008.12009
Pressure trial 4: scale=1.0075
Pressure = 4181.302902
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/4, step_param=1300
Pressure trial 1: scale=1.0075
Pressure = 9087.261806
Pressure trial 2: scale=1.0175
Pressure = -55881.6443
Pressure trial 3: scale=1.0125000000000002
Pressure = -22972.57567
Pressure trial 4: scale=1.0075000000000003
Pressure = -1816.928827
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1625, 1625, 4
Adaptive temp step = 100
1625 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 19 trajectories
Wrote phase_pred.csv: {'solid': 11, 'liquid': 8}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1812.4066278548244 51.820527509363586
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 3 1 4
1875 1 3 4
2000 0 4 4
current fit
1 1812.4066278548244 51.820527509363586
possibilities:
current fit
1 1812.3745906288775 51.751316338903301
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 -7.687626 0.128830 1000.578920 10.390266 -25932.944750 0.00000249 up 1.63776674e-08 solid solid solid 3.77429619e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -7.620232 0.193035 1499.237510 10.390919 16105.167750 -0.00000378 down 4.29837566e-08 solid solid solid 0.00000000e+00 9.16766652e-08 Both original halves agree 11100 RESOLVED
1625/1 -7.583222 0.210201 1632.565700 10.447984 18630.148010 -0.00001004 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1625/2 -7.574170 0.208586 1620.020655 10.524507 1711.755773 -0.00001097 down 4.61269953e-07 solid solid solid 5.93468346e-07 3.29071561e-07 Both original halves agree 11200 RESOLVED
1625/3 -7.553456 0.212557 1650.860465 10.590741 -4743.521524 -0.00000896 down 7.20332945e-07 solid solid solid 4.68270955e-07 9.72394935e-07 Both original halves agree 11300 RESOLVED
1625/4 -7.595402 0.207986 1615.362525 10.431839 18792.523075 -0.00001010 down 3.48656469e-08 solid solid solid 0.00000000e+00 9.35621759e-08 Both original halves agree 11400 RESOLVED
1750/1 -7.570307 0.225098 1748.264435 10.515927 9648.943135 -0.00000720 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21100 RESOLVED
1750/2 -7.512062 0.221842 1722.973155 10.642931 6929.784596 -0.00000201 down 2.33077961e-07 solid solid solid 4.82328297e-07 0.00000000e+00 Both original halves agree 21200 RESOLVED
1750/3 -7.412161 0.223087 1732.643450 10.874958 -1850.829313 -0.00000129 down 1.84101879e-05 liquid liquid liquid 1.36161924e-05 2.32041833e-05 Both original halves agree 11300 RESOLVED
1750/4 -7.564336 0.224861 1746.418875 10.573914 6551.812906 -0.00002086 down 0.00000000e+00 solid solid solid 0.00000000e+00 5.11306511e-07 Both original halves agree 11400 RESOLVED
1875/1 -7.385138 0.242453 1883.056635 10.948924 -3870.518628 -0.00000317 down 1.70055139e-05 liquid liquid liquid 1.22938959e-05 2.17171320e-05 Both original halves agree 11100 RESOLVED
1875/2 -7.542149 0.243616 1892.086385 10.597609 4270.842798 -0.00000309 down 0.00000000e+00 solid solid solid 0.00000000e+00 4.36789733e-08 Both original halves agree 31200 RESOLVED
1875/3 -7.385043 0.243257 1889.301215 10.854669 17569.767250 0.00000555 up 1.78535622e-05 liquid liquid liquid 1.77954579e-05 1.79116666e-05 Both original halves agree 11300 RESOLVED
1875/4 -7.385552 0.243006 1887.350030 10.949262 -5578.642718 0.00000007 up 2.75424495e-05 liquid liquid liquid 2.61166439e-05 2.89682552e-05 Both original halves agree 11400 RESOLVED
2000/1 -7.366236 0.256482 1992.010095 10.943821 8198.888720 0.00000475 up 1.98753880e-05 liquid liquid liquid 2.57131178e-05 1.40376582e-05 Both original halves agree 11100 RESOLVED
2000/2 -7.352451 0.260534 2023.481470 11.020187 -3676.376512 0.00000027 up 2.55156968e-05 liquid liquid liquid 2.79459130e-05 2.30854806e-05 Both original halves agree 11200 RESOLVED
2000/3 -7.350095 0.259527 2015.658975 11.007104 600.906347 0.00000172 up 4.55714161e-05 liquid liquid liquid 4.23471873e-05 4.87956450e-05 Both original halves agree 11300 RESOLVED
2000/4 -7.337361 0.257915 2003.141780 11.056831 -5444.197255 0.00000375 up 3.63731324e-05 liquid liquid liquid 3.60645913e-05 3.66816735e-05 Both original halves agree 11400 RESOLVED
500/1 -7.717511 0.064801 503.289811 10.185147 10574.257720 -0.00000031 down 0.00000000e+00 solid solid solid 0.00000000e+00 1.24736858e-08 Both original halves agree 11100 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 19 trajectories
Wrote phase_pred.csv: {'solid': 11, 'liquid': 8}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/3d65b75c-494a-4d5e-87ec-397734a451e1/Fe2/Dir_lammps/cost_table.out
Collected 78 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 19
Total log files (incl. subruns) = 78
Total wall time = 13:18:08
Total seconds = 47888
Total GPU hours = 13.30
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 12
MT_LMP = 1812.4066278548244
STD_LMP = 51.820527509363586
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.56396255
PBE_energy_eV_per_atom = -7.94498524
N_solid_PBE = 8
SEM_lammps_solid_PBE = 1.07011515e-02 eV/atom
SEM_PBE_solid = 8.67588226e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.39471074
PBE_energy_eV_per_atom = -7.80607705
N_liquid_PBE = 4
SEM_lammps_liquid_PBE = 7.79284019e-03 eV/atom
SEM_PBE_liquid = 5.40195540e-03 eV/atom
DH_LMP_raw_PBE = 0.16925181 eV/atom
DH_LMP_PBE = 0.16925181 eV/atom
DH_PBE = 0.13890819 eV/atom
STD_DH_LMP_PBE = 1.32379380e-02 eV/atom
STD_DH_PBE = 1.02201788e-02 eV/atom
COV_DH_PBE_LMP = 1.31101291e-04 (eV/atom)^2
Cp_solid_PBE = 2.03869531e-04 eV/atom/K
Cp_liquid_PBE = 2.35102083e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 140.62 K
DH_raw_PBE = 0.13890819 eV/atom
MT_PBE = 1487.47671094 K
STD_PBE = 51.43547602 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 1812.4066278548244
STD_LMP = 51.820527509363586
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -7.56396255
R2SCAN_energy_eV_per_atom = -13.45431662
N_solid_R2SCAN = 8
SEM_lammps_solid_R2SCAN = 1.07011515e-02 eV/atom
SEM_R2SCAN_solid = 8.92927709e-03 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -7.39471074
R2SCAN_energy_eV_per_atom = -13.30599479
N_liquid_R2SCAN = 4
SEM_lammps_liquid_R2SCAN = 7.79284019e-03 eV/atom
SEM_R2SCAN_liquid = 5.13798469e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.16925181 eV/atom
DH_LMP_R2SCAN = 0.16925181 eV/atom
DH_R2SCAN = 0.14832182 eV/atom
STD_DH_LMP_R2SCAN = 1.32379380e-02 eV/atom
STD_DH_R2SCAN = 1.03019841e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.33379324e-04 (eV/atom)^2
Cp_solid_R2SCAN = 2.03869531e-04 eV/atom/K
Cp_liquid_R2SCAN = 2.35102083e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 140.62 K
DH_raw_R2SCAN = 0.14832182 eV/atom
MT_R2SCAN = 1588.28116915 K
STD_R2SCAN = 53.46229706 K
=== DFT corrections end ===
Fe
1.0000000000000000
2.8660000000000001 0.0000000000000000 0.0000000000000000
0.0000000000000000 2.8660000000000001 0.0000000000000000
0.0000000000000000 0.0000000000000000 2.8660000000000001
Fe
2
Cartesian
0.0000000000000000 0.0000000000000000 0.0000000000000000
1.4330000000000001 1.4330000000000001 1.4330000000000001
No output files have been received yet.