Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.775669 ± 0.0523 eV/atom
74.8407 ± 5.05 kJ/mol of atoms
|
0.000189357 ± 1.47e-05
eV/(atom K)
18.2702 ± 1.42 J/(mol of atoms K)
|
| PBE |
0.612874 ± 0.0374 eV/atom
59.1333 ± 3.6 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
18.2702 ± 1.42 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— J/(mol of atoms K)
|
| R2SCAN |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— 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) |
51.9236 J/(mol of atoms K)
0.00053815 eV/(atom K)
|
51.9236 J/(mol of atoms K)
0.00053815 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] |
|---|---|---|
| 17.0505 ± 0.165 | 18.4067 ± 0.241 | 1.35612 ± 0.246 |
=======================================================================================================
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: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/4462684f-1a49-4b1a-87ae-30714f1569b9/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 = -10107.6161
Pressure trial 2: scale=0.995
Pressure = 23450.83188
Pressure trial 3: scale=0.9974999999999999
Pressure = 6540.21281
Pressure trial 4: scale=0.9999999999999999
Pressure = -10107.62389
Pressure trial 5: scale=0.9987499999999999
Pressure = -1812.913052
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=0.9987499999999999
Pressure = 13008.40102
Pressure trial 2: scale=1.0087499999999998
Pressure = -60614.2101
Pressure trial 3: scale=1.00375
Pressure = -24711.6936
Pressure trial 4: scale=0.9987499999999999
Pressure = 13008.42085
Pressure trial 5: scale=1.00125
Pressure = -6097.78203
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=1.00125
Pressure = 14606.79191
Pressure trial 2: scale=1.01125
Pressure = -62419.9992
Pressure trial 3: scale=1.00625
Pressure = -24755.581
Pressure trial 4: scale=1.0012500000000002
Pressure = 14606.79673
Pressure trial 5: scale=1.0037500000000001
Pressure = -5252.531629
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=1.0037500000000001
Pressure = 17795.42201
Pressure trial 2: scale=1.0137500000000002
Pressure = -53867.84
Pressure trial 3: scale=1.0087500000000003
Pressure = -19243.907544
Pressure trial 4: scale=1.0037500000000004
Pressure = 17795.40012
Pressure trial 5: scale=1.0062500000000003
Pressure = -1088.495057
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 6626.0561037961288
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=1.0062500000000003
Pressure = 81961.6443
Pressure trial 2: scale=1.0162500000000003
Pressure = 12724.86017
Pressure trial 3: scale=1.0262500000000003
Pressure = -45316.0726
Pressure trial 4: scale=1.0212500000000004
Pressure = -18532.928414
Pressure trial 5: scale=1.0162500000000005
Pressure = 12745.459724
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 9754.8546711451982
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=1.0162500000000005
Pressure = 69614.2911
Pressure trial 2: scale=1.0262500000000006
Pressure = 8236.891435
Pressure trial 3: scale=1.0362500000000006
Pressure = -38915.914487
Pressure trial 4: scale=1.0312500000000007
Pressure = -11799.99854
Pressure trial 5: scale=1.0262500000000008
Pressure = 8291.581343
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 12750.695938972098
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=1.0262500000000008
Pressure = 37837.6129
Pressure trial 2: scale=1.0362500000000008
Pressure = -15782.71701
Pressure trial 3: scale=1.0312500000000009
Pressure = 10310.9809
Pressure trial 4: scale=1.0337500000000008
Pressure = -4520.77616
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 17697.607884892390
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=1.0337500000000008
Pressure = -6353.13185
Pressure trial 2: scale=1.028750000000001
Pressure = 17869.72705
Pressure trial 3: scale=1.0312500000000009
Pressure = 2829.67709
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
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': 7, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16701.073092738032
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 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
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=1.0312500000000009
Pressure = 1470.86442
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
4000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/3, step_param=1200
Pressure trial 1: scale=1.0312500000000009
Pressure = -4539.47455
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=1.0312500000000009
Pressure = 1311.0654
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
4400, 4400, 4
Adaptive temp step = 100
4400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 4400/2, step_param=1100
Pressure trial 1: scale=1.0337500000000008
Pressure = 13586.47259
Pressure trial 2: scale=1.0437500000000008
Pressure = -35695.17135
Pressure trial 3: scale=1.038750000000001
Pressure = -9324.91716
Pressure trial 4: scale=1.033750000000001
Pressure = 7780.51388
Pressure trial 5: scale=1.036250000000001
Pressure = 1672.40362
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 4400/3, step_param=1200
Pressure trial 1: scale=1.036250000000001
Pressure = 5314.19765
Pressure trial 2: scale=1.046250000000001
Pressure = -36844.6199
Pressure trial 3: scale=1.0412500000000011
Pressure = -15645.78708
Pressure trial 4: scale=1.0362500000000012
Pressure = 3947.94621
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 4400/4, step_param=1300
Pressure trial 1: scale=1.0362500000000012
Pressure = 4674.97016
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 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: 4007.1561966164236 1155.3177904790091
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 3 1 4
4400 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 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=1.0262500000000008
Pressure = 11762.33443
Pressure trial 2: scale=1.0362500000000008
Pressure = -36028.5059
Pressure trial 3: scale=1.0312500000000009
Pressure = -13258.71587
Pressure trial 4: scale=1.026250000000001
Pressure = 11956.00354
Pressure trial 5: scale=1.028750000000001
Pressure = -2383.48618
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=1.028750000000001
Pressure = 7747.6113
Pressure trial 2: scale=1.038750000000001
Pressure = -43363.0607
Pressure trial 3: scale=1.033750000000001
Pressure = -18387.3014
Pressure trial 4: scale=1.0287500000000012
Pressure = 6179.640187
Pressure trial 5: scale=1.031250000000001
Pressure = -5104.855186
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=1.031250000000001
Pressure = -12978.11735
Pressure trial 2: scale=1.0262500000000012
Pressure = 7307.133134
Pressure trial 3: scale=1.0287500000000012
Pressure = -4088.51727
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
3600, 3600, 4
Adaptive temp step = 100
3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 17 trajectories
Wrote phase_pred.csv: {'solid': 12, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 4096.3243756187940 157.44729769423432
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 3 1 4
4400 0 4 4
current fit
1 4096.3243756187940 157.44729769423432
possibilities:
current fit
0 4096.3243756187940 157.44729769423432
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 maise_half maise_quarter maise_eighth
1000/1 -12.268962 0.130292 1013.552944 16.085961 2626.649032 -0.00000031 down 0.00000000e+00 Im-3m (229) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1.000000 0.999999 0.999997
1500/1 -12.195781 0.192097 1494.340285 16.231089 -2068.660251 -0.00000081 down 2.02427088e-09 Im-3m (229) solid solid solid 1.21899172e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.999999 0.999998 0.999991
2000/1 -12.127308 0.260373 2025.462495 16.373693 -6428.866760 -0.00000014 down 5.32275832e-09 Im-3m (229) solid solid solid 1.35171232e-09 9.29380431e-09 Both original halves agree 11100 RESOLVED 0.999998 0.999995 0.999974
2800/1 -12.004167 0.361347 2810.947090 16.480724 10606.337555 -0.00000430 down 1.96086478e-08 Im-3m (229) solid solid solid 3.87138181e-08 5.03477411e-10 Both original halves agree 11100 RESOLVED 0.999995 0.999980 0.999888
3600/1 -11.869546 0.462269 3596.029055 16.526955 43130.051800 -0.00001594 down 1.24065831e-07 Im-3m (229) solid solid solid 2.30823962e-07 1.73077010e-08 Both original halves agree 11100 RESOLVED 0.999980 0.999939 0.999728
3600/2 -11.871418 0.469552 3652.684450 16.515760 43398.634200 -0.00002294 down 8.87221982e-09 Im-3m (229) solid solid solid 1.69685642e-08 7.75875405e-10 Both original halves agree 11200 RESOLVED 0.999977 0.999942 0.999776
3600/3 -11.873565 0.467068 3633.355440 16.473838 52696.440100 -0.00003367 down 0.00000000e+00 Im-3m (229) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 0.999972 0.999951 0.999696
3600/4 -11.864731 0.460297 3580.686570 16.530447 44295.032400 -0.00002358 down 0.00000000e+00 Im-3m (229) solid solid solid 0.00000000e+00 2.59650277e-08 Both original halves agree 11400 RESOLVED 0.999981 0.999935 0.999761
4000/1 -11.508217 0.524055 4076.665770 17.829982 -54584.274200 -0.00005274 down 2.33553635e-06 P1 (1) solid solid solid 2.65169618e-06 2.01937653e-06 Both original halves agree 11100 RESOLVED 0.952158 0.990365 0.984799
4000/2 -11.653456 0.512403 3986.022035 17.319100 -25092.762415 -0.00005417 down 0.00000000e+00 Im-3m (229) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 0.991254 0.999272 0.997681
4000/3 -11.150476 0.508129 3952.774030 18.260181 4264.283496 0.00003321 up 3.91535370e-05 P1 (1) liquid liquid liquid 3.74633113e-05 4.08437628e-05 Both original halves agree 11300 RESOLVED 0.734469 0.724917 0.741079
4000/4 -11.672443 0.516860 4020.696095 17.302806 -27712.029820 -0.00006030 down 0.00000000e+00 Im-3m (229) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 0.988802 0.999321 0.998729
4400/1 -11.010778 0.555310 4319.802590 18.869511 -15954.241330 0.00002549 up 6.73392588e-05 P1 (1) liquid liquid liquid 5.58506327e-05 7.88278849e-05 Both original halves agree 11100 RESOLVED 0.703579 0.721379 0.699500
4400/2 -11.017165 0.561844 4370.626230 18.835506 -13607.364197 0.00002404 up 5.65312958e-05 P1 (1) liquid liquid liquid 4.77157696e-05 6.53468220e-05 Both original halves agree 11200 RESOLVED 0.711062 0.710890 0.723636
4400/3 -11.013590 0.564493 4391.238870 18.850298 -15559.144330 0.00002444 up 4.48369753e-05 P1 (1) liquid liquid liquid 4.61667880e-05 4.35071626e-05 Both original halves agree 11300 RESOLVED 0.701488 0.713459 0.724267
4400/4 -11.010758 0.566124 4403.920235 18.918567 -19756.156615 0.00001772 up 7.96824266e-05 P1 (1) liquid liquid liquid 6.70956251e-05 9.22692281e-05 Both original halves agree 11400 RESOLVED 0.706999 0.693770 0.715921
500/1 -12.334852 0.065694 511.039381 15.997468 -1055.080368 -0.00000054 down 0.00000000e+00 Im-3m (229) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1.000000 1.000000 0.999999
======================================================================================================================================================
Wrote summary.csv and summary.out for 17 trajectories
Wrote phase_pred.csv: {'solid': 12, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/4462684f-1a49-4b1a-87ae-30714f1569b9/W/Dir_lammps/cost_table.out
Collected 80 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 80
Total wall time = 5:40:22
Total seconds = 20422
Total GPU hours = 5.67
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 10
MT_LMP = 4096.324375618794
STD_LMP = 157.44729769423432
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -11.77847111
PBE_energy_eV_per_atom = -12.50576082
N_solid_PBE = 7
SEM_lammps_solid_PBE = 5.13223791e-02 eV/atom
SEM_PBE_solid = 3.50396406e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -11.00280201
PBE_energy_eV_per_atom = -11.89288713
N_liquid_PBE = 3
SEM_lammps_liquid_PBE = 1.01648758e-02 eV/atom
SEM_PBE_liquid = 1.29644327e-02 eV/atom
DH_LMP_raw_PBE = 0.77566910 eV/atom
DH_LMP_PBE = 0.77566910 eV/atom
DH_PBE = 0.61287370 eV/atom
STD_DH_LMP_PBE = 5.23193205e-02 eV/atom
STD_DH_PBE = 3.73611151e-02 eV/atom
COV_DH_PBE_LMP = 1.91344922e-03 (eV/atom)^2
Cp_solid_PBE = 5.38150069e-04 eV/atom/K
Cp_liquid_PBE = 5.38150069e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 628.57 K
DH_raw_PBE = 0.61287370 eV/atom
MT_PBE = 3236.59852905 K
STD_PBE = 133.17511943 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 4096.324375618794
STD_LMP = 157.44729769423432
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
N_solid_R2SCAN = 0
SEM_lammps_solid_R2SCAN = N/A
SEM_R2SCAN_solid = N/A
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
N_liquid_R2SCAN = 0
SEM_lammps_liquid_R2SCAN = N/A
SEM_R2SCAN_liquid = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
STD_DH_LMP_R2SCAN = N/A
STD_DH_R2SCAN = N/A
COV_DH_R2SCAN_LMP = N/A
MT_R2SCAN = N/A
STD_R2SCAN = N/A
=== DFT corrections end ===
W1 1.0 2.5885513900000001 0.0000000000000000 -0.9151922000000000 -1.2942756900000001 2.2417513699999998 -0.9151922000000000 -0.0000000000000000 -0.0000000100000000 2.7455745899999999 W 1 direct 0.0000000000000000 0.0000000000000000 -0.0000000000000000 W
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