Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.28842 ± 0.0422 eV/atom
27.8283 ± 4.07 kJ/mol of atoms
|
9.12357e-05 ± 1.34e-05
eV/(atom K)
8.8029 ± 1.3 J/(mol of atoms K)
|
| PBE |
0.291889 ± 0.0423 eV/atom
28.163 ± 4.09 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
8.8029 ± 1.3 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.28842 ± 0.0422 eV/atom
27.8283 ± 4.07 kJ/mol of atoms
|
9.12357e-05 ± 1.34e-05
eV/(atom K)
8.8029 ± 1.3 J/(mol of atoms K)
|
| R2SCAN |
0.329634 ± 0.0488 eV/atom
31.8048 ± 4.71 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
8.8029 ± 1.3 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) |
44.9403 J/(mol of atoms K)
0.000465774 eV/(atom K)
|
44.9403 J/(mol of atoms K)
0.000465774 eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
44.9403 J/(mol of atoms K)
0.000465774 eV/(atom K)
|
44.9403 J/(mol of atoms K)
0.000465774 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] |
|---|---|---|
| 17.7216 ± 0.149 | 19.6107 ± 0.408 | 1.88915 ± 0.419 |
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
6.8597432200000004 9.7011468799999996 7.9209526800000001
3.4298746399999995 -9.7011469100000003 9.9011908500000008
12.576200279999998 -3.2337156700000000 -5.9407145100000003
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.280 14.280 14.280 85.588 87.796 87.796
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
3.0922608012303048E-002 1.1043788382619723E-002 5.9636457987436928E-002
4.9978477009986623E-002 -4.8416641066276113E-002 -1.4056432430478017E-002
3.8256800068436084E-002 4.9733840088966912E-002 -3.4431120061592484E-002
In SUPER-cell, number of atoms: 66 132 total: 198
POSCAR_STRCT atoms = 198
Accepted radius = 14 with 198 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/07ea4d85-e35d-4324-93f1-51e39ddd75af/ThO2/Dir_lammps
['Th', 'O']
elements: ['Th', 'O']
counts: [66, 132]
solid atom IDs: 1:198
liquid atom IDs: 199:396
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Pressure trial 1: scale=1.0
Pressure = 1620.087598
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
1000
Start running job (temp, id) 1000 1000 ...
Pressure trial 1: scale=1.0
Pressure = 28279.3865
Pressure trial 2: scale=1.01
Pressure = -8589.592912
Pressure trial 3: scale=1.0050000000000001
Pressure = 7880.5498
Pressure trial 4: scale=1.0075
Pressure = -3191.93702
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
1500
Start running job (temp, id) 1500 1000 ...
Pressure trial 1: scale=1.0075
Pressure = 35842.9106
Pressure trial 2: scale=1.0175
Pressure = -5367.810572
Pressure trial 3: scale=1.0125000000000002
Pressure = 14656.68268
Pressure trial 4: scale=1.0150000000000001
Pressure = 6742.268019
Pressure trial 5: scale=1.0175
Pressure = -4272.0663
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2000
Start running job (temp, id) 2000 1000 ...
Pressure trial 1: scale=1.0175
Pressure = 27300.035752
Pressure trial 2: scale=1.0275
Pressure = -458.2535
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
500, 500, 1
Adaptive temp step = 100
500
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 4}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6619.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6630.8384382643635
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Pressure trial 1: scale=1.0275
Pressure = 46828.36577
Pressure trial 2: scale=1.0375
Pressure = 21640.55887
Pressure trial 3: scale=1.0475
Pressure = 5691.82698
Pressure trial 4: scale=1.0575
Pressure = -11991.14591
Pressure trial 5: scale=1.0525000000000002
Pressure = -9889.28861
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 5}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9739.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9736.8718503279342
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Pressure trial 1: scale=1.0525000000000002
Pressure = 26608.41958
Pressure trial 2: scale=1.0625000000000002
Pressure = 12087.22917
Pressure trial 3: scale=1.0725000000000002
Pressure = -7522.745748
Pressure trial 4: scale=1.0675000000000003
Pressure = 5909.71967
Pressure trial 5: scale=1.0700000000000003
Pressure = -3867.92212
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 5, 'liquid': 1}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14285.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14285.165545293436
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
Start running job (temp, id) 3200 1000 ...
Pressure trial 1: scale=1.0525000000000002
Pressure = 14411.3547
Pressure trial 2: scale=1.0625000000000002
Pressure = 2432.29419
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 5, 'liquid': 2}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 0 | 1 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2889.21 K
Uncertainty = 14418.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14379.672074272419
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Pressure trial 1: scale=1.0525000000000002
Pressure = -3358.45733
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
Start running job (temp, id) 2800 1200 ...
Pressure trial 1: scale=1.0525000000000002
Pressure = 926.36704
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
Start running job (temp, id) 2800 1300 ...
Pressure trial 1: scale=1.0525000000000002
Pressure = -1872.21047
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Pressure trial 1: scale=1.0625000000000002
Pressure = 466.42734
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
Start running job (temp, id) 3200 1200 ...
Pressure trial 1: scale=1.0625000000000002
Pressure = -1387.325234
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
Start running job (temp, id) 3200 1300 ...
Pressure trial 1: scale=1.0625000000000002
Pressure = -5536.40514
Pressure trial 2: scale=1.0575000000000003
Pressure = 6293.202571
Pressure trial 3: scale=1.0600000000000003
Pressure = 7483.56884
Pressure trial 4: scale=1.0625000000000002
Pressure = -4323.44559
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 4}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 1 | 3 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3186.26 K
Uncertainty = 10648.48 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3186.2592651790419 10603.836626582161
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 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Pressure trial 1: scale=1.0700000000000003
Pressure = -3869.27825
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
Start running job (temp, id) 3600 1200 ...
Pressure trial 1: scale=1.0700000000000003
Pressure = 6357.40104
Pressure trial 2: scale=1.0800000000000003
Pressure = -9650.60291
Pressure trial 3: scale=1.0750000000000004
Pressure = -5827.09018
Pressure trial 4: scale=1.0700000000000005
Pressure = -2536.0425
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
Start running job (temp, id) 3600 1300 ...
Pressure trial 1: scale=1.0700000000000005
Pressure = -1882.21822
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Wrote summary.csv and summary.out for 16 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 7}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 1 | 3 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3116.84 K
Uncertainty = 116.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3116.9236798850579 115.81959176912775
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 3116.9236798850579 115.81959176912775
possibilities:
current fit
0 3116.9236798850579 115.81959176912775
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg phase left_phase right_phase left_D [cm^2/s] right_D [cm^2/s] phase_reason last_md_step phase_check
1000/1 -9.535231 0.128961 1000.214185 15.321681 -2838.326307 -0.00000074 down 1.03552681e-08 P1 (1) solid solid solid 3.37034470e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -9.463184 0.193863 1503.588950 15.537581 4084.124539 -0.00000199 down 9.70611540e-09 P1 (1) solid solid solid 0.00000000e+00 7.40405609e-08 Both original halves agree 11100 RESOLVED
2000/1 -9.371357 0.257144 1994.388910 15.822253 11800.296980 -0.00000319 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 2.62560864e-08 Both original halves agree 11100 RESOLVED
2800/1 -9.086548 0.363309 2817.793475 17.589645 -25167.991750 -0.00001289 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2800/2 -9.127930 0.364005 2823.192330 16.989456 -4824.404419 -0.00001045 down 0.00000000e+00 P1 (1) solid solid solid 1.78335193e-08 0.00000000e+00 Both original halves agree 11200 RESOLVED
2800/3 -9.122195 0.364998 2830.894325 16.995165 2197.756291 -0.00000815 down 9.56749234e-08 P1 (1) solid solid solid 0.00000000e+00 3.01496075e-07 Both original halves agree 11300 RESOLVED
2800/4 -9.109251 0.362193 2809.137355 17.076799 -696.234363 -0.00000878 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED
3200/1 -8.844318 0.407872 3163.427100 18.777835 10960.189944 0.00000664 up 3.15936507e-05 P1 (1) liquid liquid liquid 1.33539415e-05 4.98333600e-05 Both original halves agree 11100 RESOLVED
3200/2 -8.800500 0.408912 3171.492440 19.655133 6227.487834 0.00000630 up 4.66307559e-05 P1 (1) liquid liquid liquid 4.45439068e-05 4.87176050e-05 Both original halves agree 21200 RESOLVED
3200/3 -8.777723 0.413586 3207.737685 20.432856 2679.984796 0.00000199 up 5.36699335e-05 P1 (1) liquid liquid liquid 5.17104672e-05 5.56293998e-05 Both original halves agree 51300 RESOLVED
3200/4 -8.907217 0.409602 3176.841165 18.413151 -9974.929866 0.00000022 up 1.85542748e-06 P1 (1) solid solid solid 1.67591587e-06 2.03493910e-06 Both original halves agree 11400 RESOLVED
3600/1 -8.728383 0.460521 3571.766215 19.684078 11955.402148 0.00000900 up 6.04358189e-05 P1 (1) liquid liquid liquid 5.58087091e-05 6.50629287e-05 Both original halves agree 11100 RESOLVED
3600/2 -8.690485 0.461864 3582.182830 21.070377 1867.967812 0.00000522 up 6.71747191e-05 P1 (1) liquid liquid liquid 7.10543434e-05 6.32950949e-05 Both original halves agree 21200 RESOLVED
3600/3 -8.683370 0.462091 3583.942095 21.472202 -1743.365030 0.00000324 up 8.15830218e-05 P1 (1) liquid liquid liquid 7.65180567e-05 8.66479868e-05 Both original halves agree 31300 RESOLVED
3600/4 -8.697222 0.463285 3593.201280 21.075818 3904.156652 0.00000538 up 7.25291263e-05 P1 (1) liquid liquid liquid 6.23191382e-05 8.27391144e-05 Both original halves agree 21400 RESOLVED
500/1 -9.596368 0.064145 497.504728 15.038375 1041.797345 0.00000008 up 0.00000000e+00 P1 (1) 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 (resolved only); 0 unresolved trajectories
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 1 | 3 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3116.88 K
Uncertainty = 116.11 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/07ea4d85-e35d-4324-93f1-51e39ddd75af/ThO2/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 = 2:58:56
Total seconds = 10736
Total GPU hours = 2.98
====================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/07ea4d85-e35d-4324-93f1-51e39ddd75af/ThO2/Dir_lammps
['Th', 'O']
elements: ['Th', 'O']
counts: [66, 132]
solid atom IDs: 1:198
liquid atom IDs: 199:396
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: 3117.3901975363128 116.19494657643050
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 3117.3901975363128 116.19494657643050
possibilities:
current fit
0 3117.3901975363128 116.19494657643050
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=1.0625000000000002
Pressure = -7519.05838
Pressure trial 2: scale=1.0575000000000003
Pressure = 6770.8456
Pressure trial 3: scale=1.0600000000000003
Pressure = 3955.39317
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=1.0600000000000003
Pressure = -4639.979
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3000/3, step_param=1200
Pressure trial 1: scale=1.0600000000000003
Pressure = -1625.10528
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3000/4, step_param=1300
Pressure trial 1: scale=1.0600000000000003
Pressure = -253.11625
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Initial scan stopped at 3000 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 20 trajectories
Wrote phase_pred.csv: {'solid': 12, 'liquid': 8}
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: 3115.7051539987151 103.00480044193907
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3000 3 1 4
3200 1 3 4
3600 0 4 4
current fit
1 3115.7051539987151 103.00480044193907
possibilities:
current fit
1 3116.3379016399526 102.84560822863864
possibilities:
500.00000000000000 2.0000000000000000 0.0000000000000000 2
1 3115.9287902102005 103.67616860500709
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3115.7308480169581 103.25858872279285
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3116.1680170922482 103.35326754937100
1500.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3116.2650611712952 103.29540934430439
1500.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3115.8697394402648 103.48713998977367
2000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3116.0929328091047 102.28712998663485
2000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3115.9980735939907 102.29768263727223
2800.0000000000000 8.0000000000000000 0.0000000000000000 8
1 3122.7398440601278 84.412598480314372
2800.0000000000000 7.0000000000000000 1.0000000000000000 8
1 3117.7383495820659 160.68081690399620
3000.0000000000000 6.0000000000000000 2.0000000000000000 8
1 3123.9864559277253 96.138456872166032
3000.0000000000000 5.0000000000000000 3.0000000000000000 8
1 3085.4146494291508 107.03341858091349
3200.0000000000000 2.0000000000000000 6.0000000000000000 8
1 3098.9462296129209 80.605370720932441
3200.0000000000000 3.0000000000000000 5.0000000000000000 8
1 3147.6207537977457 105.66460326505020
3600.0000000000000 0.0000000000000000 8.0000000000000000 8
1 3100.7432593360604 78.626955400272578
750.00000000000000 4.0000000000000000 0.0000000000000000 4
1 3116.1426382242294 103.02669980148909
1250.0000000000000 4.0000000000000000 0.0000000000000000 4
1 3116.4007650510184 102.89122367771066
1750.0000000000000 4.0000000000000000 0.0000000000000000 4
1 3115.6354370330791 101.67742407716301
2400.0000000000000 4.0000000000000000 0.0000000000000000 4
1 3115.5543284622722 94.168343127396938
2900.0000000000000 3.0000000000000000 1.0000000000000000 4
1 3111.3392248429018 115.86100611071483
3100.0000000000000 2.0000000000000000 2.0000000000000000 4
1 3112.4044006902077 89.486137431989960
3400.0000000000000 0.0000000000000000 4.0000000000000000 4
1 3091.2520734528762 71.712682186145543
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3400.0000000000000 K
3400, 3400, 4
Adaptive temp step = 100
3400 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3400/1, step_param=1000
Pressure trial 1: scale=1.0625000000000002
Pressure = 6182.87238
Pressure trial 2: scale=1.0725000000000002
Pressure = -6327.8202
Pressure trial 3: scale=1.0675000000000003
Pressure = -993.749427
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3400/2, step_param=1100
Pressure trial 1: scale=1.0675000000000003
Pressure = -8084.29044
Pressure trial 2: scale=1.0625000000000004
Pressure = 9430.564397
Pressure trial 3: scale=1.0650000000000004
Pressure = 3764.23415
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3400/3, step_param=1200
Pressure trial 1: scale=1.0650000000000004
Pressure = -4015.50192
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3400/4, step_param=1300
Pressure trial 1: scale=1.0650000000000004
Pressure = 300.10884
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 24 trajectories
Wrote phase_pred.csv: {'solid': 12, 'liquid': 12}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3091.1036371062978 71.979215100644325
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3000 3 1 4
3200 1 3 4
3400 0 4 4
3600 0 4 4
current fit
1 3091.1036371062978 71.979215100644325
possibilities:
current fit
1 3091.1929225127219 72.006330562152073
possibilities:
500.00000000000000 2.0000000000000000 0.0000000000000000 2
1 3091.2464891933550 71.938752604422106
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3091.4107485590130 71.776567048612904
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3091.4003557901938 71.858610796517098
1500.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3091.1257060538451 71.722201610883147
1500.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3091.0258624612952 72.193365174086807
2000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3090.8060340641309 72.037363460198065
2000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3091.7144673170096 71.676617823934862
2800.0000000000000 8.0000000000000000 0.0000000000000000 8
1 3100.8739277890377 63.817485240576858
2800.0000000000000 7.0000000000000000 1.0000000000000000 8
1 3056.9858132684549 83.123586148951389
3000.0000000000000 6.0000000000000000 2.0000000000000000 8
1 3094.5089721740974 61.507020456706485
3000.0000000000000 5.0000000000000000 3.0000000000000000 8
1 3058.4173244542039 66.750816173075307
3200.0000000000000 2.0000000000000000 6.0000000000000000 8
1 3090.6174686174072 65.628602705806344
3200.0000000000000 3.0000000000000000 5.0000000000000000 8
1 3122.7735945385339 69.988677571228948
3400.0000000000000 0.0000000000000000 8.0000000000000000 8
1 3084.3081339951646 64.904279535134634
3400.0000000000000 1.0000000000000000 7.0000000000000000 8
1 3109.3192882099279 86.262455656131522
3600.0000000000000 0.0000000000000000 8.0000000000000000 8
1 3089.2714007072295 67.959067147165200
750.00000000000000 4.0000000000000000 0.0000000000000000 4
1 3090.9990477488036 71.896770871810716
1250.0000000000000 4.0000000000000000 0.0000000000000000 4
1 3091.0684488565194 72.265041559441642
1750.0000000000000 4.0000000000000000 0.0000000000000000 4
1 3091.6099510333247 72.081567718462225
2400.0000000000000 4.0000000000000000 0.0000000000000000 4
1 3092.1328458367830 70.275910193691601
2900.0000000000000 3.0000000000000000 1.0000000000000000 4
1 3072.7966270740317 71.681569808053339
3100.0000000000000 2.0000000000000000 2.0000000000000000 4
1 3093.3356448278873 60.773344632980830
3300.0000000000000 0.0000000000000000 4.0000000000000000 4
1 3077.3693901190786 62.381641426183883
3500.0000000000000 0.0000000000000000 4.0000000000000000 4
1 3087.7580406452112 66.571613406765977
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3100.0000000000000 K
3100, 3100, 4
Adaptive temp step = 100
3100 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3100/1, step_param=1000
Pressure trial 1: scale=1.0600000000000003
Pressure = -8930.68674
Pressure trial 2: scale=1.0550000000000004
Pressure = 1518.90765
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3100 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3100/2, step_param=1100
Pressure trial 1: scale=1.0550000000000004
Pressure = 2257.57483
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3100 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3100/3, step_param=1200
Pressure trial 1: scale=1.0550000000000004
Pressure = 7391.78141
Pressure trial 2: scale=1.0650000000000004
Pressure = -5952.38689
Pressure trial 3: scale=1.0600000000000005
Pressure = 823.36354
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3100 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3100/4, step_param=1300
Pressure trial 1: scale=1.0600000000000005
Pressure = 5268.31157
Pressure trial 2: scale=1.0700000000000005
Pressure = -10846.06937
Pressure trial 3: scale=1.0650000000000006
Pressure = -9435.67927
Pressure trial 4: scale=1.0600000000000007
Pressure = -786.35374
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/07ea4d85-e35d-4324-93f1-51e39ddd75af/ThO2/Dir_lammps
['Th', 'O']
elements: ['Th', 'O']
counts: [66, 132]
solid atom IDs: 1:198
liquid atom IDs: 199:396
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 27 trajectories
Wrote phase_pred.csv: {'solid': 15, 'liquid': 12}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3149.1170492250449 59.479563135443648
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3000 3 1 4
3100 3 0 3
3200 1 3 4
3400 0 4 4
3600 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3100.0000000000000 K
next job: 4 MD duplicate(s) at 3100.0000000000000 K
next job: 4 MD duplicate(s) at 3100.0000000000000 K
3100, 3100, 4
Adaptive temp step = 100
3100 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3100/4, step_param=1300
Pressure trial 1: scale=1.0600000000000007
Pressure = 878.00536
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3100 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
3100, 3100, 4
Adaptive temp step = 100
3100 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
3100, 3100, 4
Adaptive temp step = 100
3100 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 28 trajectories
Wrote phase_pred.csv: {'solid': 16, 'liquid': 12}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3161.2671964444826 56.433214426762682
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3000 3 1 4
3100 4 0 4
3200 1 3 4
3400 0 4 4
3600 0 4 4
current fit
1 3161.2671964444826 56.433214426762682
possibilities:
current fit
1 3161.1678915808093 56.184366338543697
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg phase left_phase right_phase left_D [cm^2/s] right_D [cm^2/s] phase_reason last_md_step phase_check
1000/1 -9.535231 0.128961 1000.214185 15.321681 -2838.326307 -0.00000074 down 1.03552681e-08 P1 (1) solid solid solid 3.37034470e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -9.463184 0.193863 1503.588950 15.537581 4084.124539 -0.00000199 down 9.70611540e-09 P1 (1) solid solid solid 0.00000000e+00 7.40405609e-08 Both original halves agree 11100 RESOLVED
2000/1 -9.371357 0.257144 1994.388910 15.822253 11800.296980 -0.00000319 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 2.62560864e-08 Both original halves agree 11100 RESOLVED
2800/1 -9.086548 0.363309 2817.793475 17.589645 -25167.991750 -0.00001289 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2800/2 -9.127930 0.364005 2823.192330 16.989456 -4824.404419 -0.00001045 down 0.00000000e+00 P1 (1) solid solid solid 1.78335193e-08 0.00000000e+00 Both original halves agree 11200 RESOLVED
2800/3 -9.122195 0.364998 2830.894325 16.995165 2197.756291 -0.00000815 down 9.56749234e-08 P1 (1) solid solid solid 0.00000000e+00 3.01496075e-07 Both original halves agree 11300 RESOLVED
2800/4 -9.109251 0.362193 2809.137355 17.076799 -696.234363 -0.00000878 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED
3000/1 -9.069397 0.387942 3008.849675 17.381469 -9675.489412 -0.00001869 down 1.62009586e-07 P1 (1) solid solid solid 0.00000000e+00 3.34237977e-07 Both original halves agree 11100 RESOLVED
3000/2 -8.821123 0.384396 2981.347345 20.300553 -6246.792826 0.00000213 up 3.81416757e-05 P1 (1) liquid liquid liquid 3.09480097e-05 4.53353418e-05 Both original halves agree 71200 RESOLVED
3000/3 -9.084168 0.390028 3025.027665 17.111375 2193.332140 -0.00000825 down 9.31346700e-07 P1 (1) solid solid solid 4.19986484e-08 1.82069475e-06 Both original halves agree 21300 RESOLVED
3000/4 -9.010801 0.385900 2993.009050 17.854056 -20512.104795 -0.00001190 down 1.13330699e-07 P1 (1) solid solid solid 1.16841026e-07 1.09820371e-07 Both original halves agree 11400 RESOLVED
3100/1 -8.995875 0.397813 3085.407800 17.792614 -12371.299010 -0.00000559 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
3100/2 -9.012362 0.402936 3125.143570 17.768481 -14677.998265 -0.00001059 down 0.00000000e+00 P1 (1) solid solid solid 6.81132957e-07 0.00000000e+00 Both original halves agree 11200 RESOLVED
3100/3 -9.073968 0.400493 3106.195750 17.086003 4434.022629 -0.00000977 down 0.00000000e+00 P1 (1) solid solid solid 1.32058048e-07 0.00000000e+00 Both original halves agree 21300 RESOLVED
3100/4 -8.896906 0.398265 3088.913815 18.420964 -1026.088211 0.00000627 up 5.86106336e-07 P1 (1) solid solid solid 0.00000000e+00 2.02467109e-06 Both original halves agree 11400 RESOLVED
3200/1 -8.844318 0.407872 3163.427100 18.777835 10960.189944 0.00000664 up 3.15936507e-05 P1 (1) liquid liquid liquid 1.33539415e-05 4.98333600e-05 Both original halves agree 11100 RESOLVED
3200/2 -8.800500 0.408912 3171.492440 19.655133 6227.487834 0.00000630 up 4.66307559e-05 P1 (1) liquid liquid liquid 4.45439068e-05 4.87176050e-05 Both original halves agree 21200 RESOLVED
3200/3 -8.777723 0.413586 3207.737685 20.432856 2679.984796 0.00000199 up 5.36699335e-05 P1 (1) liquid liquid liquid 5.17104672e-05 5.56293998e-05 Both original halves agree 51300 RESOLVED
3200/4 -8.907217 0.409602 3176.841165 18.413151 -9974.929866 0.00000022 up 1.85542748e-06 P1 (1) solid solid solid 1.67591587e-06 2.03493910e-06 Both original halves agree 11400 RESOLVED
3400/1 -8.796459 0.437638 3394.286610 18.898478 13123.860560 0.00001349 up 4.07502145e-05 P1 (1) liquid liquid liquid 4.24884397e-05 3.90119894e-05 Both original halves agree 11100 RESOLVED
3400/2 -8.795474 0.438320 3399.573295 18.976273 14925.113279 0.00001232 up 3.05071114e-05 P1 (1) liquid liquid liquid 2.70792325e-05 3.39349903e-05 Both original halves agree 11200 RESOLVED
3400/3 -8.776707 0.440254 3414.578975 19.304430 11206.421286 0.00001144 up 4.37024570e-05 P1 (1) liquid liquid liquid 3.22186867e-05 5.51862273e-05 Both original halves agree 11300 RESOLVED
3400/4 -8.749396 0.439219 3406.545350 20.363047 -93.450020 0.00000661 up 7.49848646e-05 P1 (1) liquid liquid liquid 6.29514563e-05 8.70182730e-05 Both original halves agree 21400 RESOLVED
3600/1 -8.728383 0.460521 3571.766215 19.684078 11955.402148 0.00000900 up 6.04358189e-05 P1 (1) liquid liquid liquid 5.58087091e-05 6.50629287e-05 Both original halves agree 11100 RESOLVED
3600/2 -8.690485 0.461864 3582.182830 21.070377 1867.967812 0.00000522 up 6.71747191e-05 P1 (1) liquid liquid liquid 7.10543434e-05 6.32950949e-05 Both original halves agree 21200 RESOLVED
3600/3 -8.683370 0.462091 3583.942095 21.472202 -1743.365030 0.00000324 up 8.15830218e-05 P1 (1) liquid liquid liquid 7.65180567e-05 8.66479868e-05 Both original halves agree 31300 RESOLVED
3600/4 -8.697222 0.463285 3593.201280 21.075818 3904.156652 0.00000538 up 7.25291263e-05 P1 (1) liquid liquid liquid 6.23191382e-05 8.27391144e-05 Both original halves agree 21400 RESOLVED
500/1 -9.596368 0.064145 497.504728 15.038375 1041.797345 0.00000008 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 28 trajectories
Wrote phase_pred.csv: {'solid': 16, 'liquid': 12}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/07ea4d85-e35d-4324-93f1-51e39ddd75af/ThO2/Dir_lammps/cost_table.out
Collected 88 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 28
Total log files (incl. subruns) = 88
Total wall time = 8:20:19
Total seconds = 30019
Total GPU hours = 8.34
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3161.2671964444826
STD_LMP = 56.43321442676268
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.07700899
PBE_energy_eV_per_atom = -9.10897768
N_solid_PBE = 5
SEM_lammps_solid_PBE = 3.82010848e-02 eV/atom
SEM_PBE_solid = 3.82065528e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.78858864
PBE_energy_eV_per_atom = -8.81708890
N_liquid_PBE = 3
SEM_lammps_liquid_PBE = 1.78524555e-02 eV/atom
SEM_PBE_liquid = 1.82498971e-02 eV/atom
DH_LMP_raw_PBE = 0.28842035 eV/atom
DH_LMP_PBE = 0.28842035 eV/atom
DH_PBE = 0.29188878 eV/atom
STD_DH_LMP_PBE = 4.21667292e-02 eV/atom
STD_DH_PBE = 4.23414622e-02 eV/atom
COV_DH_PBE_LMP = 1.78452707e-03 (eV/atom)^2
Cp_solid_PBE = 4.65773832e-04 eV/atom/K
Cp_liquid_PBE = 4.65773832e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.29188878 eV/atom
MT_PBE = 3199.28331915 K
STD_PBE = 59.05532892 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3161.2671964444826
STD_LMP = 56.43321442676268
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.07700899
R2SCAN_energy_eV_per_atom = -32.06416128
N_solid_R2SCAN = 5
SEM_lammps_solid_R2SCAN = 3.82010848e-02 eV/atom
SEM_R2SCAN_solid = 4.30983281e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -8.78858864
R2SCAN_energy_eV_per_atom = -31.73452755
N_liquid_R2SCAN = 3
SEM_lammps_liquid_R2SCAN = 1.78524555e-02 eV/atom
SEM_R2SCAN_liquid = 2.28740141e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.28842035 eV/atom
DH_LMP_R2SCAN = 0.28842035 eV/atom
DH_R2SCAN = 0.32963373 eV/atom
STD_DH_LMP_R2SCAN = 4.21667292e-02 eV/atom
STD_DH_R2SCAN = 4.87922781e-02 eV/atom
COV_DH_R2SCAN_LMP = 2.05303178e-03 (eV/atom)^2
Cp_solid_R2SCAN = 4.65773832e-04 eV/atom/K
Cp_liquid_R2SCAN = 4.65773832e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 320.00 K
DH_raw_R2SCAN = 0.32963373 eV/atom
MT_R2SCAN = 3612.99154074 K
STD_R2SCAN = 73.52312289 K
=== DFT corrections end ===
Th1 O2 1.0 3.4298726199999998 -0.0000000100000000 1.9802381700000000 1.1432902000000000 3.2337156299999998 1.9802381700000000 0.0000000000000000 -0.0000000000000000 3.9604763400000000 Th O 1 2 direct 0.0000000000000000 -0.0000000000000000 -0.0000000000000000 Th 0.2500000000000000 0.2500000000000000 0.2500000000000000 O 0.7500000000000000 0.7500000000000000 0.7500000000000000 O
No output files have been received yet.