Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.0309466 ± 0.00789 eV/atom
2.9859 ± 0.762 kJ/mol of atoms
|
2.1713e-05 ± 5.56e-06
eV/(atom K)
2.09499 ± 0.536 J/(mol of atoms K)
|
| PBE |
0.0313723 ± 0.00752 eV/atom
3.02697 ± 0.726 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
2.09499 ± 0.536 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.0309466 ± 0.00789 eV/atom
2.9859 ± 0.762 kJ/mol of atoms
|
2.1713e-05 ± 5.56e-06
eV/(atom K)
2.09499 ± 0.536 J/(mol of atoms K)
|
| R2SCAN |
0.0397153 ± 0.00887 eV/atom
3.83195 ± 0.856 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
2.09499 ± 0.536 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) |
22.0857 J/(mol of atoms K)
0.000228902 eV/(atom K)
|
-0.745872 J/(mol of atoms K)
-7.73041e-06 eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
22.0857 J/(mol of atoms K)
0.000228902 eV/(atom K)
|
-0.745872 J/(mol of atoms K)
-7.73041e-06 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] |
|---|---|---|
| 11.1948 ± 0.159 | 12.3107 ± 0.166 | 1.11591 ± 0.219 |
=======================================================================================================
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:
3.7330455100000002 9.2451754899999994 1.2161592399999996
8.1198481300000012 -4.5901409600000003 3.7264719100000003
4.9372037300000002 -2.1637910000000000E-002 -8.7470831100000002
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.044 10.044 10.044 85.684 85.684 94.316
In UNIT-cell, number of atoms: 8 1 6 total: 15
Inverse Matrix is:
4.0060081058245406E-002 8.0498595894749808E-002 3.9864168402803775E-002
8.9043477608579613E-002 -3.8493471956908679E-002 -4.0189161882086839E-003
2.2391243390196859E-002 4.5531851153648467E-002 -9.1812951588789812E-002
In SUPER-cell, number of atoms: 56 7 42 total: 105
POSCAR_STRCT atoms = 105
Accepted radius = 11 with 105 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/36bb5592-5d11-4623-a618-08319b69e540/Li8ZrO6/Dir_lammps
['Li', 'Zr', 'O']
elements: ['Li', 'Zr', 'O']
counts: [56, 7, 42]
solid atom IDs: 1:105
liquid atom IDs: 106:210
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 = -3438.58642
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=1.0
Pressure = 30022.7136
Pressure trial 2: scale=1.01
Pressure = 14210.53888
Pressure trial 3: scale=1.02
Pressure = -8180.931707
Pressure trial 4: scale=1.0150000000000001
Pressure = 4886.30897
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=1.0150000000000001
Pressure = 55146.0815
Pressure trial 2: scale=1.0250000000000001
Pressure = 35501.1721
Pressure trial 3: scale=1.0350000000000001
Pressure = 20354.3221
Pressure trial 4: scale=1.0450000000000002
Pressure = 5263.471146
Pressure trial 5: scale=1.0550000000000002
Pressure = -885.58858
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 1500 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 3 trajectories
Wrote phase_pred.csv: {'solid': 2, '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: 1017.1957800000000 5188.1815645097668
500 1 0 1
1000 1 0 1
1500 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1250/1, step_param=1000
Pressure trial 1: scale=1.0150000000000001
Pressure = 19822.5825
Pressure trial 2: scale=1.0250000000000001
Pressure = 4611.719663
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1250 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': 3, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1275.4312499999999 4951.4926955936289
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/1, step_param=1000
Pressure trial 1: scale=1.0550000000000002
Pressure = -12625.585926
Pressure trial 2: scale=1.0500000000000003
Pressure = 1210.782492
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1375 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: 1390.0826049999998 4729.1172183741655
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 1 0 1
1500 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/2, step_param=1100
Pressure trial 1: scale=1.0500000000000003
Pressure = 4552.07332
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1375 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/3, step_param=1200
Pressure trial 1: scale=1.0500000000000003
Pressure = -270.939291
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1375 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/4, step_param=1300
Pressure trial 1: scale=1.0500000000000003
Pressure = -2599.45799
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1375 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1500, 1500, 4
Adaptive temp step = 100
1500 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/2, step_param=1100
Pressure trial 1: scale=1.0550000000000002
Pressure = 521.099144
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1500 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/3, step_param=1200
Pressure trial 1: scale=1.0550000000000002
Pressure = 4274.661041
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1500 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/4, step_param=1300
Pressure trial 1: scale=1.0550000000000002
Pressure = 5020.99261
Pressure trial 2: scale=1.0650000000000002
Pressure = -10170.63771
Pressure trial 3: scale=1.0600000000000003
Pressure = -7071.737338
Pressure trial 4: scale=1.0550000000000004
Pressure = 8149.92767
Pressure trial 5: scale=1.0575000000000003
Pressure = 2266.30162
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 11 trajectories
Wrote phase_pred.csv: {'solid': 7, 'liquid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1435.8611700000001 4613.5208712975491
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 3 1 4
1500 1 3 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 1 MD duplicate(s) at 1700.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1250/2, step_param=1100
Pressure trial 1: scale=1.0250000000000001
Pressure = 14500.9054
Pressure trial 2: scale=1.0350000000000001
Pressure = -7772.00367
Pressure trial 3: scale=1.0300000000000002
Pressure = -8967.572863
Pressure trial 4: scale=1.0250000000000004
Pressure = 5585.34447
Pressure trial 5: scale=1.0275000000000003
Pressure = 14985.92819
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1250 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1250/3, step_param=1200
Pressure trial 1: scale=1.0275000000000003
Pressure = -4898.82598
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1250 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1250/4, step_param=1300
Pressure trial 1: scale=1.0275000000000003
Pressure = 15548.37182
Pressure trial 2: scale=1.0375000000000003
Pressure = -5428.111538
Pressure trial 3: scale=1.0325000000000004
Pressure = 3348.24205
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1250 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1700, 1700, 1
Adaptive temp step = 100
1700 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1700/1, step_param=1000
Pressure trial 1: scale=1.0575000000000003
Pressure = 4544.62291
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1700 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 15 trajectories
Wrote phase_pred.csv: {'solid': 10, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1442.3076559903998 5118.3674768162073
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 3 1 4
1500 1 3 4
1700 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1700.0000000000000 K
next job: 4 MD duplicate(s) at 1700.0000000000000 K
1700, 1700, 4
Adaptive temp step = 100
1700 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1700/2, step_param=1100
Pressure trial 1: scale=1.0575000000000003
Pressure = 4430.98987
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1700 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1700/3, step_param=1200
Pressure trial 1: scale=1.0575000000000003
Pressure = 3656.06017
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1700 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1700/4, step_param=1300
Pressure trial 1: scale=1.0575000000000003
Pressure = 11538.833685
Pressure trial 2: scale=1.0675000000000003
Pressure = -239.96888
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1700 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1700, 1700, 4
Adaptive temp step = 100
1700 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 18 trajectories
Wrote phase_pred.csv: {'solid': 10, 'liquid': 8}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1443.6945201789590 59.958335848478086
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 3 1 4
1500 1 3 4
1700 0 4 4
current fit
1 1443.6945201789590 59.958335848478086
possibilities:
current fit
1 1443.3816686251901 59.421083741324878
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 -5.637722 0.129444 1006.211233 9.802502 4660.541769 -0.00000135 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1250/1 -5.592465 0.162164 1260.559210 10.070414 1924.505741 -0.00000315 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1250/2 -5.539885 0.160158 1244.964980 10.618607 -4341.150105 0.00000113 up 2.27832630e-07 P1 (1) solid solid solid 2.42785785e-07 1.22587756e-07 Both original halves agree 11200 RESOLVED
1250/3 -5.589954 0.158202 1229.760430 10.027358 7734.787395 -0.00000183 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED
1250/4 -5.517273 0.161202 1253.081130 11.014113 -4139.426009 -0.00000008 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED
1375/1 -5.480934 0.178070 1384.197435 11.341214 -4240.378364 -0.00000030 down 2.01221554e-06 P1 (1) solid solid solid 5.92192616e-07 2.66106289e-06 Both original halves agree 11100 RESOLVED
1375/2 -5.442066 0.176622 1372.948150 12.194651 -309.313810 0.00000135 up 1.61451354e-05 P1 (1) liquid liquid liquid 2.18089224e-05 1.04813484e-05 Both original halves agree 31200 RESOLVED
1375/3 -5.482848 0.174735 1358.274805 11.167413 -924.371793 -0.00000035 down 1.06844713e-06 P1 (1) solid solid solid 9.45167083e-07 1.19172719e-06 Both original halves agree 11300 RESOLVED
1375/4 -5.470887 0.173633 1349.713235 11.258894 599.472522 0.00000028 up 1.04953015e-06 P1 (1) solid solid solid 8.53802872e-07 1.24525743e-06 Both original halves agree 21400 RESOLVED
1500/1 -5.405111 0.192193 1493.987145 12.548374 -3309.308573 0.00000046 up 1.42976127e-05 P1 (1) liquid liquid liquid 1.39040063e-05 1.46912192e-05 Both original halves agree 71100 RESOLVED
1500/2 -5.408565 0.192401 1495.599130 12.516566 -1695.108295 0.00000142 up 3.14179689e-05 P1 (1) liquid liquid liquid 4.58416663e-05 1.44092938e-05 Both original halves agree 41200 RESOLVED
1500/3 -5.400226 0.192331 1495.053625 12.633689 519.885077 0.00000208 up 3.51603594e-05 P1 (1) liquid liquid liquid 2.85251770e-05 3.09015224e-05 Both original halves agree 31300 RESOLVED
1500/4 -5.446054 0.191035 1484.980195 11.520237 -1600.423740 0.00000226 up 1.51212404e-06 P1 (1) solid solid solid 1.41370634e-07 2.66449126e-06 Both original halves agree 11400 RESOLVED
1700/1 -5.383197 0.219324 1704.885115 12.164654 11934.067420 0.00000349 up 2.57134161e-05 P1 (1) liquid liquid liquid 2.05490368e-05 3.08777955e-05 Both original halves agree 11100 RESOLVED
1700/2 -5.387151 0.215374 1674.175695 12.188027 4338.693809 0.00000149 up 2.30991693e-05 P1 (1) liquid liquid liquid 1.98618404e-05 2.63364982e-05 Both original halves agree 11200 RESOLVED
1700/3 -5.354529 0.217244 1688.713850 13.294501 -168.631463 0.00000232 up 3.96194961e-05 P1 (1) liquid liquid liquid 3.55980659e-05 4.36409262e-05 Both original halves agree 31300 RESOLVED
1700/4 -5.373560 0.214060 1663.963335 12.367264 6512.581533 0.00000369 up 2.95630999e-05 P1 (1) liquid liquid liquid 2.85577843e-05 3.05684155e-05 Both original halves agree 11400 RESOLVED
500/1 -5.703052 0.065163 506.535408 9.523339 -963.086421 0.00000031 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 1.77042786e-08 Both original halves agree 11100 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 18 trajectories
Wrote phase_pred.csv: {'solid': 10, 'liquid': 8}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/36bb5592-5d11-4623-a618-08319b69e540/Li8ZrO6/Dir_lammps/cost_table.out
Collected 56 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 56
Total wall time = 4:59:24
Total seconds = 17964
Total GPU hours = 4.99
====================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/36bb5592-5d11-4623-a618-08319b69e540/Li8ZrO6/Dir_lammps
['Li', 'Zr', 'O']
elements: ['Li', 'Zr', 'O']
counts: [56, 7, 42]
solid atom IDs: 1:105
liquid atom IDs: 106:210
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: 4/1 usable completed; 4 genuinely resolved; no replacement attempts
Initial scan stopped at 1500 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 18 trajectories
Wrote phase_pred.csv: {'solid': 10, '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: 1443.4091890392504 59.833924228223324
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 3 1 4
1500 1 3 4
1700 0 4 4
current fit
1 1443.4091890392504 59.833924228223324
possibilities:
current fit
1 1443.3794175868636 59.788610047714464
possibilities:
500.00000000000000 2.0000000000000000 0.0000000000000000 2
1 1443.2810077896597 59.925700481251781
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 1443.4204196343073 58.493708568545820
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 1443.4669885911337 58.423605323955272
1250.0000000000000 8.0000000000000000 0.0000000000000000 8
1 1447.0959626269082 49.567737862351976
1250.0000000000000 7.0000000000000000 1.0000000000000000 8
1 1443.4630635292647 100.59127196574229
1375.0000000000000 6.0000000000000000 2.0000000000000000 8
1 1447.5251053806353 55.368174078171471
1375.0000000000000 5.0000000000000000 3.0000000000000000 8
1 1424.6325958304935 61.335537968451661
1500.0000000000000 2.0000000000000000 6.0000000000000000 8
1 1435.3741817834962 47.560675522587310
1500.0000000000000 3.0000000000000000 5.0000000000000000 8
1 1464.0422523266229 61.986886143028215
1700.0000000000000 0.0000000000000000 8.0000000000000000 8
1 1434.1035753681106 45.764721945687278
750.00000000000000 4.0000000000000000 0.0000000000000000 4
1 1443.1964747939569 58.942831050787468
1125.0000000000000 4.0000000000000000 0.0000000000000000 4
1 1443.6891029095025 53.519251966335474
1312.5000000000000 3.0000000000000000 1.0000000000000000 4
1 1439.0465051815613 67.872375901034331
1437.5000000000000 2.0000000000000000 2.0000000000000000 4
1 1442.3772204517165 51.924901546344095
1600.0000000000000 0.0000000000000000 4.0000000000000000 4
1 1428.4644312306580 42.806355433988692
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1600.0000000000000 K
1600, 1600, 4
Adaptive temp step = 100
1600 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1600/1, step_param=1000
Pressure trial 1: scale=1.0575000000000003
Pressure = 3871.60725
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1600 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1600/2, step_param=1100
Pressure trial 1: scale=1.0575000000000003
Pressure = -6539.330719
Pressure trial 2: scale=1.0525000000000004
Pressure = 8668.36594
Pressure trial 3: scale=1.0550000000000004
Pressure = 9616.19041
Pressure trial 4: scale=1.0575000000000003
Pressure = 1493.52056
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1600/3, step_param=1200
Pressure trial 1: scale=1.0575000000000003
Pressure = 6566.48714
Pressure trial 2: scale=1.0675000000000003
Pressure = -5154.18208
Pressure trial 3: scale=1.0625000000000004
Pressure = -10145.450857
Pressure trial 4: scale=1.0575000000000006
Pressure = -3907.2523
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1600/4, step_param=1300
Pressure trial 1: scale=1.0575000000000006
Pressure = 4534.9407
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 22 trajectories
Wrote phase_pred.csv: {'solid': 10, 'liquid': 12}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1428.3562470603492 43.020710521467365
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 3 1 4
1500 1 3 4
1600 0 4 4
1700 0 4 4
current fit
1 1428.3562470603492 43.020710521467365
possibilities:
current fit
1 1428.4744634058982 42.572138077166741
possibilities:
500.00000000000000 2.0000000000000000 0.0000000000000000 2
1 1428.4997277503530 42.628111744807583
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 1428.4605701737751 42.380241713490371
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 1428.5355215521213 42.482732133312595
1250.0000000000000 8.0000000000000000 0.0000000000000000 8
1 1433.9222433682596 38.099927951544700
1250.0000000000000 7.0000000000000000 1.0000000000000000 8
1 1404.5455184437180 49.784461739764176
1375.0000000000000 6.0000000000000000 2.0000000000000000 8
1 1430.1761544245308 36.068960553950006
1375.0000000000000 5.0000000000000000 3.0000000000000000 8
1 1408.4784158251482 39.246722490892083
1500.0000000000000 2.0000000000000000 6.0000000000000000 8
1 1429.1193575190321 39.648883323770256
1500.0000000000000 3.0000000000000000 5.0000000000000000 8
1 1448.2196164625616 42.018718521970513
1600.0000000000000 0.0000000000000000 8.0000000000000000 8
1 1424.0841340744207 38.736476680316834
1600.0000000000000 1.0000000000000000 7.0000000000000000 8
1 1438.4963852999604 48.697707541128239
1700.0000000000000 0.0000000000000000 8.0000000000000000 8
1 1427.0228005594354 40.402405829359687
750.00000000000000 4.0000000000000000 0.0000000000000000 4
1 1428.4757677701950 42.558612069991050
1125.0000000000000 4.0000000000000000 0.0000000000000000 4
1 1429.9205099101766 40.724245581206731
1312.5000000000000 3.0000000000000000 1.0000000000000000 4
1 1415.2086857970810 41.911544034247299
1437.5000000000000 2.0000000000000000 2.0000000000000000 4
1 1430.7468203773199 36.127338335046701
1550.0000000000000 0.0000000000000000 4.0000000000000000 4
1 1420.2124511549944 37.435994156083964
1650.0000000000000 0.0000000000000000 4.0000000000000000 4
1 1425.8480355953109 39.686864782925483
=== Find next job to run ===
next job: 8 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 8
Adaptive temp step = 100
1375 K: 4/8 usable completed; 4 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/5, step_param=1400
Pressure trial 1: scale=1.0500000000000003
Pressure = -5995.785946
Pressure trial 2: scale=1.0450000000000004
Pressure = 4263.69935
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1375 K: 5/8 usable completed; 5 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/6, step_param=1500
Pressure trial 1: scale=1.0450000000000004
Pressure = 6234.29744
Pressure trial 2: scale=1.0550000000000004
Pressure = -10506.49148
Pressure trial 3: scale=1.0500000000000005
Pressure = -9238.48217
Pressure trial 4: scale=1.0450000000000006
Pressure = 5721.56846
Pressure trial 5: scale=1.0475000000000005
Pressure = -917.47803
Production: at most 8 blocks of 10000 steps, including the first
Unresolved at the 8-block limit; excluded from solid/liquid counts
Completed! Phase: unresolved
FIT NOW: 1375/6 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 24 trajectories
Wrote phase_pred.csv: {'solid': 11, 'liquid': 12, '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: 1429.2368729388816 38.810418265355047
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 4.5 1.5 6
1500 1 3 4
1600 0 4 4
1700 0 4 4
current fit
1 1429.2368729388816 38.810418265355047
possibilities:
current fit
1 1429.0390647937190 38.681563443038520
possibilities:
500.00000000000000 2.0000000000000000 0.0000000000000000 2
1 1429.3734911649349 38.921001406977162
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 1429.2125371014697 38.886677681282364
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 1429.3440122571171 38.557304754576606
1250.0000000000000 8.0000000000000000 0.0000000000000000 8
1 1432.9997727803761 35.722889160406041
1250.0000000000000 7.0000000000000000 1.0000000000000000 8
1 1412.5389594242131 46.649308172270899
1375.0000000000000 9.0000000000000000 3.0000000000000000 12
1 1431.4195371099413 32.849290692920391
1375.0000000000000 7.0000000000000000 5.0000000000000000 12
1 1399.9082525444419 35.917571287052390
1500.0000000000000 2.0000000000000000 6.0000000000000000 8
1 1429.8663641416415 35.938881077565206
1500.0000000000000 3.0000000000000000 5.0000000000000000 8
1 1447.6853680507340 39.088440968814687
1600.0000000000000 0.0000000000000000 8.0000000000000000 8
1 1424.4790883748394 34.374734961743719
1600.0000000000000 1.0000000000000000 7.0000000000000000 8
1 1440.2943023123112 44.200817303426689
1700.0000000000000 0.0000000000000000 8.0000000000000000 8
1 1427.2923485819977 36.215768430448819
750.00000000000000 4.0000000000000000 0.0000000000000000 4
1 1429.3415364979060 38.970206128680807
1125.0000000000000 4.0000000000000000 0.0000000000000000 4
1 1430.2598563587510 37.520781400194707
1312.5000000000000 3.0000000000000000 1.0000000000000000 4
1 1419.6570638976150 39.407119956046166
1437.5000000000000 2.0000000000000000 2.0000000000000000 4
1 1431.7746653111419 33.590399427574233
1550.0000000000000 0.0000000000000000 4.0000000000000000 4
1 1420.7304964899790 33.101066821235186
1650.0000000000000 0.0000000000000000 4.0000000000000000 4
1 1426.1455016509556 35.672016337994314
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1550.0000000000000 K
1550, 1550, 4
Adaptive temp step = 100
1550 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1550/1, step_param=1000
Pressure trial 1: scale=1.0575000000000006
Pressure = -4572.723845
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1550 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1550/2, step_param=1100
Pressure trial 1: scale=1.0575000000000006
Pressure = -1238.09667
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1550 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1550/3, step_param=1200
Pressure trial 1: scale=1.0575000000000006
Pressure = 3857.35567
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1550 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1550/4, step_param=1300
Pressure trial 1: scale=1.0575000000000006
Pressure = -2313.667237
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1550 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': 11, 'liquid': 16, 'unresolved': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1420.7704828709516 33.061103255838226
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 4.5 1.5 6
1500 1 3 4
1550 0 4 4
1600 0 4 4
1700 0 4 4
current fit
1 1420.7704828709516 33.061103255838226
possibilities:
current fit
1 1420.9655720548556 33.149880828186149
possibilities:
500.00000000000000 2.0000000000000000 0.0000000000000000 2
1 1420.8174708380743 33.169957929392375
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 1420.8889715072000 33.176655362138639
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 1420.9079389014844 33.106173566788712
1250.0000000000000 8.0000000000000000 0.0000000000000000 8
1 1424.1551922922608 30.615560644006784
1250.0000000000000 7.0000000000000000 1.0000000000000000 8
1 1398.9723892302541 38.549209789535212
1375.0000000000000 9.0000000000000000 3.0000000000000000 12
1 1422.3641620604458 26.698544488538268
1375.0000000000000 7.0000000000000000 5.0000000000000000 12
1 1394.0462806748899 29.905560266980729
1500.0000000000000 2.0000000000000000 6.0000000000000000 8
1 1424.5642190948629 32.116114728075480
1500.0000000000000 3.0000000000000000 5.0000000000000000 8
1 1438.3596890316298 33.916147701643737
1550.0000000000000 0.0000000000000000 8.0000000000000000 8
1 1416.6703864713725 30.434335293440771
1550.0000000000000 1.0000000000000000 7.0000000000000000 8
1 1428.4484018565890 35.673544990375774
1600.0000000000000 0.0000000000000000 8.0000000000000000 8
1 1418.8870698352239 31.423144215552867
1600.0000000000000 0.0000000000000000 8.0000000000000000 8
1 1418.8406474881451 31.373117759640749
1700.0000000000000 0.0000000000000000 8.0000000000000000 8
1 1420.5090252958053 32.189330075588607
750.00000000000000 4.0000000000000000 0.0000000000000000 4
1 1420.7910983677405 32.983777979192524
1125.0000000000000 4.0000000000000000 0.0000000000000000 4
1 1421.6747787579743 32.391185492186324
1312.5000000000000 3.0000000000000000 1.0000000000000000 4
1 1409.0603449639232 32.609238188678482
1437.5000000000000 2.0000000000000000 2.0000000000000000 4
1 1425.5177161770755 28.646676138020283
1525.0000000000000 0.0000000000000000 4.0000000000000000 4
1 1414.6479186992783 30.012511047358604
1575.0000000000000 0.0000000000000000 4.0000000000000000 4
1 1418.0279728612088 31.051523770629551
1650.0000000000000 0.0000000000000000 4.0000000000000000 4
1 1419.7993333934910 31.955655322678698
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1437.5000000000000 K
1437, 1437, 4
Adaptive temp step = 100
1437 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1437/1, step_param=1000
Pressure trial 1: scale=1.0475000000000005
Pressure = 3386.828087
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1437 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1437/2, step_param=1100
Pressure trial 1: scale=1.0475000000000005
Pressure = 157.857403
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1437 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1437/3, step_param=1200
Pressure trial 1: scale=1.0475000000000005
Pressure = 9828.5985
Pressure trial 2: scale=1.0575000000000006
Pressure = -10129.6366
Pressure trial 3: scale=1.0525000000000007
Pressure = 5631.53226
Pressure trial 4: scale=1.0550000000000006
Pressure = -78.65994
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1437 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1437/4, step_param=1300
Pressure trial 1: scale=1.0550000000000006
Pressure = -3244.042108
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1437 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 32 trajectories
Wrote phase_pred.csv: {'solid': 13, 'liquid': 18, 'unresolved': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1425.2587672154677 28.679888999162628
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 4.5 1.5 6
1437 2 2 4
1500 1 3 4
1550 0 4 4
1600 0 4 4
1700 0 4 4
current fit
1 1425.2587672154677 28.679888999162628
possibilities:
current fit
1 1425.2705905819789 28.669053761814133
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 -5.637722 0.129444 1006.211233 9.802502 4660.541769 -0.00000135 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1250/1 -5.592465 0.162164 1260.559210 10.070414 1924.505741 -0.00000315 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1250/2 -5.539885 0.160158 1244.964980 10.618607 -4341.150105 0.00000113 up 2.27832630e-07 P1 (1) solid solid solid 2.42785785e-07 1.22587756e-07 Both original halves agree 11200 RESOLVED
1250/3 -5.589954 0.158202 1229.760430 10.027358 7734.787395 -0.00000183 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED
1250/4 -5.517273 0.161202 1253.081130 11.014113 -4139.426009 -0.00000008 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED
1375/1 -5.480934 0.178070 1384.197435 11.341214 -4240.378364 -0.00000030 down 2.01221554e-06 P1 (1) solid solid solid 5.92192616e-07 2.66106289e-06 Both original halves agree 11100 RESOLVED
1375/2 -5.442066 0.176622 1372.948150 12.194651 -309.313810 0.00000135 up 1.61451354e-05 P1 (1) liquid liquid liquid 2.18089224e-05 1.04813484e-05 Both original halves agree 31200 RESOLVED
1375/3 -5.482848 0.174735 1358.274805 11.167413 -924.371793 -0.00000035 down 1.06844713e-06 P1 (1) solid solid solid 9.45167083e-07 1.19172719e-06 Both original halves agree 11300 RESOLVED
1375/4 -5.470887 0.173633 1349.713235 11.258894 599.472522 0.00000028 up 1.04953015e-06 P1 (1) solid solid solid 8.53802872e-07 1.24525743e-06 Both original halves agree 21400 RESOLVED
1375/5 -5.477142 0.174754 1358.422360 11.285047 -112.087976 0.00000219 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11500 RESOLVED
1375/6 -5.436955 0.176644 1373.112740 12.167871 -3952.461240 0.00000039 up 4.85112750e-06 P1 (1) unresolved unresolved solid 1.27063739e-05 0.00000000e+00 Motion lies between the solid and liquid cutoffs 81600 CONTINUE +10000
1437/1 -5.427038 0.183658 1427.642105 12.258687 -2039.501916 0.00000335 up 1.83881505e-05 P1 (1) liquid liquid liquid 1.98358447e-05 1.69404563e-05 Both original halves agree 21100 RESOLVED
1437/2 -5.482978 0.186332 1448.426165 11.168104 -2900.205505 -0.00000071 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21200 RESOLVED
1437/3 -5.438420 0.182401 1417.867845 11.714833 5651.845885 0.00000247 up 1.67423708e-05 P1 (1) liquid liquid liquid 1.31970684e-05 1.42120669e-05 Both original halves agree 11300 RESOLVED
1437/4 -5.441083 0.185392 1441.115850 11.805892 237.461315 0.00000109 up 4.06569876e-07 P1 (1) solid solid solid 7.56300340e-07 5.68394113e-08 Both original halves agree 31400 RESOLVED
1500/1 -5.405111 0.192193 1493.987145 12.548374 -3309.308573 0.00000046 up 1.42976127e-05 P1 (1) liquid liquid liquid 1.39040063e-05 1.46912192e-05 Both original halves agree 71100 RESOLVED
1500/2 -5.408565 0.192401 1495.599130 12.516566 -1695.108295 0.00000142 up 3.14179689e-05 P1 (1) liquid liquid liquid 4.58416663e-05 1.44092938e-05 Both original halves agree 41200 RESOLVED
1500/3 -5.400226 0.192331 1495.053625 12.633689 519.885077 0.00000208 up 3.51603594e-05 P1 (1) liquid liquid liquid 2.85251770e-05 3.09015224e-05 Both original halves agree 31300 RESOLVED
1500/4 -5.446054 0.191035 1484.980195 11.520237 -1600.423740 0.00000226 up 1.51212404e-06 P1 (1) solid solid solid 1.41370634e-07 2.66449126e-06 Both original halves agree 11400 RESOLVED
1550/1 -5.392374 0.200485 1558.443515 12.817461 -955.030960 0.00000171 up 2.11382083e-05 P1 (1) liquid liquid liquid 2.07355013e-05 2.15409153e-05 Both original halves agree 31100 RESOLVED
1550/2 -5.420752 0.199655 1551.988505 11.768634 10956.459015 0.00000369 up 1.73187773e-05 P1 (1) liquid liquid liquid 1.62037554e-05 1.72925097e-05 Both original halves agree 11200 RESOLVED
1550/3 -5.396493 0.199469 1550.544480 12.723060 -2285.259786 0.00000267 up 1.99069488e-05 P1 (1) liquid liquid liquid 2.14392471e-05 1.83746504e-05 Both original halves agree 21300 RESOLVED
1550/4 -5.395518 0.198794 1545.298000 12.739025 -607.427869 0.00000260 up 1.85214146e-05 P1 (1) liquid liquid liquid 1.25199419e-05 2.45228872e-05 Both original halves agree 21400 RESOLVED
1600/1 -5.387117 0.206350 1604.034585 12.865382 -907.618507 0.00000269 up 3.88072832e-05 P1 (1) liquid liquid liquid 3.97980826e-05 3.78164837e-05 Both original halves agree 21100 RESOLVED
1600/2 -5.387327 0.201812 1568.753085 12.707439 1423.548849 0.00000047 up 2.29543451e-05 P1 (1) liquid liquid liquid 2.98647497e-05 1.60439405e-05 Both original halves agree 51200 RESOLVED
1600/3 -5.385268 0.205138 1594.606215 12.805191 -374.291132 0.00000102 up 1.88555116e-05 P1 (1) liquid liquid liquid 1.46644877e-05 2.30465354e-05 Both original halves agree 41300 RESOLVED
1600/4 -5.392836 0.207796 1615.271320 12.563524 -288.658701 0.00000294 up 2.67342562e-05 P1 (1) liquid liquid liquid 2.55780328e-05 2.41410112e-05 Both original halves agree 21400 RESOLVED
1700/1 -5.383197 0.219324 1704.885115 12.164654 11934.067420 0.00000349 up 2.57134161e-05 P1 (1) liquid liquid liquid 2.05490368e-05 3.08777955e-05 Both original halves agree 11100 RESOLVED
1700/2 -5.387151 0.215374 1674.175695 12.188027 4338.693809 0.00000149 up 2.30991693e-05 P1 (1) liquid liquid liquid 1.98618404e-05 2.63364982e-05 Both original halves agree 11200 RESOLVED
1700/3 -5.354529 0.217244 1688.713850 13.294501 -168.631463 0.00000232 up 3.96194961e-05 P1 (1) liquid liquid liquid 3.55980659e-05 4.36409262e-05 Both original halves agree 31300 RESOLVED
1700/4 -5.373560 0.214060 1663.963335 12.367264 6512.581533 0.00000369 up 2.95630999e-05 P1 (1) liquid liquid liquid 2.85577843e-05 3.05684155e-05 Both original halves agree 11400 RESOLVED
500/1 -5.703052 0.065163 506.535408 9.523339 -963.086421 0.00000031 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 1.77042786e-08 Both original halves agree 11100 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 32 trajectories
Wrote phase_pred.csv: {'solid': 13, 'liquid': 18, 'unresolved': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/36bb5592-5d11-4623-a618-08319b69e540/Li8ZrO6/Dir_lammps/cost_table.out
Collected 98 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 32
Total log files (incl. subruns) = 98
Total wall time = 8:13:32
Total seconds = 29612
Total GPU hours = 8.23
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 10
MT_LMP = 1425.2587672154677
STD_LMP = 28.67988899916263
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.46935437
PBE_energy_eV_per_atom = -5.48714488
N_solid_PBE = 6
SEM_lammps_solid_PBE = 6.77272014e-03 eV/atom
SEM_PBE_solid = 6.64889146e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.43840774
PBE_energy_eV_per_atom = -5.45577255
N_liquid_PBE = 4
SEM_lammps_liquid_PBE = 4.05542487e-03 eV/atom
SEM_PBE_liquid = 3.51435903e-03 eV/atom
DH_LMP_raw_PBE = 0.03094663 eV/atom
DH_LMP_PBE = 0.03094663 eV/atom
DH_PBE = 0.03137233 eV/atom
STD_DH_LMP_PBE = 7.89406162e-03 eV/atom
STD_DH_PBE = 7.52053702e-03 eV/atom
COV_DH_PBE_LMP = 5.81772657e-05 (eV/atom)^2
Cp_solid_PBE = 2.28901690e-04 eV/atom/K
Cp_liquid_PBE = -7.73041475e-06 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 10.33 K
DH_raw_PBE = 0.03137233 eV/atom
MT_PBE = 1444.86472829 K
STD_PBE = 80.35770755 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 10
MT_LMP = 1425.2587672154677
STD_LMP = 28.67988899916263
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -5.46935437
R2SCAN_energy_eV_per_atom = -7.24975367
N_solid_R2SCAN = 6
SEM_lammps_solid_R2SCAN = 6.77272014e-03 eV/atom
SEM_R2SCAN_solid = 7.74612512e-03 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -5.43840774
R2SCAN_energy_eV_per_atom = -7.21003833
N_liquid_R2SCAN = 4
SEM_lammps_liquid_R2SCAN = 4.05542487e-03 eV/atom
SEM_R2SCAN_liquid = 4.32415236e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.03094663 eV/atom
DH_LMP_R2SCAN = 0.03094663 eV/atom
DH_R2SCAN = 0.03971534 eV/atom
STD_DH_LMP_R2SCAN = 7.89406162e-03 eV/atom
STD_DH_R2SCAN = 8.87134420e-03 eV/atom
COV_DH_R2SCAN_LMP = 6.88161007e-05 (eV/atom)^2
Cp_solid_R2SCAN = 2.28901690e-04 eV/atom/K
Cp_liquid_R2SCAN = -7.73041475e-06 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 10.33 K
DH_raw_R2SCAN = 0.03971534 eV/atom
MT_R2SCAN = 1829.10525837 K
STD_R2SCAN = 106.45803369 K
=== DFT corrections end ===
Li8 Zr1 O6 1.0 5.0011828300000003 0.0216321500000000 3.7264698900000002 1.8825175300000001 4.6334052600000000 3.7264678700000000 0.0319895500000000 0.0216350300000000 6.2367765000000004 Li Zr O 8 1 6 direct 0.3548718700000000 0.3548718700000000 0.3548718700000000 Li 0.5038072500000000 0.8963282200000000 0.2273355300000000 Li 0.2273345300000000 0.5038072500000000 0.8963282200000000 Li 0.8963292200000000 0.2273345300000000 0.5038072500000000 Li 0.4961927500000000 0.1036717800000000 0.7726654700000000 Li 0.7726644700000000 0.4961927500000000 0.1036717800000000 Li 0.6451281300000000 0.6451281300000000 0.6451291300000001 Li 0.1036717800000000 0.7726644700000000 0.4961927500000000 Li 0.0000010000000000 -0.0000000000000000 0.9999990000000000 Zr 0.2419313100000000 0.8989162800000000 0.6016625000000000 O 0.1010837200000000 0.3983375000000000 0.7580686900000000 O 0.7580686900000000 0.1010837200000000 0.3983375000000000 O 0.6016625000000000 0.2419313100000000 0.8989162800000000 O 0.8989172800000000 0.6016625000000000 0.2419313100000000 O 0.3983375000000000 0.7580686900000000 0.1010837200000000 O
No output files have been received yet.