Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.00644059 ± 0.00548 eV/atom
0.621422 ± 0.529 kJ/mol of atoms
|
7.63091e-06 ± 6.51e-06
eV/(atom K)
0.736271 ± 0.628 J/(mol of atoms K)
|
| PBE |
0.00743597 ± 0.00657 eV/atom
0.717462 ± 0.634 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
0.736271 ± 0.628 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) |
15.1416 J/(mol of atoms K)
0.000156932 eV/(atom K)
|
23.8096 J/(mol of atoms K)
0.000246769 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] |
|---|---|---|
| 41.2054 ± 2.18 | 41.3565 ± 2.86 | 0.15113 ± 3.71 |
=======================================================================================================
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:
-7.5277811600000000 1.1893330000000001E-002 8.5722606199999998
-1.1994500000000130E-002 13.002345590000001 0.0000000000000000
-7.5277811600000000 1.1893330000000001E-002 -8.5722606199999998
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.408 13.002 11.408 89.905 97.424 89.905
In UNIT-cell, number of atoms: 2 6 total: 8
Inverse Matrix is:
-6.6420731169546623E-002 1.2151094880115455E-004 -6.6420731169546623E-002
-6.1272287719060347E-005 7.6909312288405002E-002 -6.1272287719060347E-005
5.8327671330179430E-002 0.0000000000000000 -5.8327671330179430E-002
In SUPER-cell, number of atoms: 16 48 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/9a77b302-3ad4-405f-af54-050cfc2f4626/U2Cl6/Dir_lammps
['U', 'Cl']
elements: ['U', 'Cl']
counts: [16, 48]
solid atom IDs: 1:64
liquid atom IDs: 65:128
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 = 6491.04334
Pressure trial 2: scale=1.01
Pressure = -1007.078376
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=1.01
Pressure = 24459.96228
Pressure trial 2: scale=1.02
Pressure = 18452.96849
Pressure trial 3: scale=1.03
Pressure = 12047.22311
Pressure trial 4: scale=1.04
Pressure = 7201.29557
Pressure trial 5: scale=1.05
Pressure = 3113.64609
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 1000 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 2 trajectories
Wrote phase_pred.csv: {'liquid': 1, 'solid': 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: 511.99808600000000 3485.1700443830314
500 1 0 1
1000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
750 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/1, step_param=1000
Pressure trial 1: scale=1.01
Pressure = 14633.6091
Pressure trial 2: scale=1.02
Pressure = 8934.34206
Pressure trial 3: scale=1.03
Pressure = 4994.690159
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 3 trajectories
Wrote phase_pred.csv: {'liquid': 1, 'solid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 762.45089599999994 3483.8216077140237
500 1 0 1
750 1 0 1
1000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/1, step_param=1000
Pressure trial 1: scale=1.03
Pressure = 8492.87236
Pressure trial 2: scale=1.04
Pressure = 5317.95923
Pressure trial 3: scale=1.05
Pressure = 3006.21428
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: 875/1 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'liquid': 1, 'solid': 2, '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: 872.74197999999990 2866.1959494438947
500 1 0 1
750 1 0 1
875 0.5 0.5 1
1000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
750, 750, 4
Adaptive temp step = 100
750 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/2, step_param=1100
Pressure trial 1: scale=1.03
Pressure = 5427.47651
Pressure trial 2: scale=1.04
Pressure = 1597.58318
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
750 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/3, step_param=1200
Pressure trial 1: scale=1.04
Pressure = 2440.52704
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
750 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/4, step_param=1300
Pressure trial 1: scale=1.04
Pressure = -41.96481
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
750 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
875, 875, 4
Adaptive temp step = 100
875 K: 1/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/2, step_param=1100
Pressure trial 1: scale=1.05
Pressure = 1798.610719
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: 875/2 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 8 trajectories
Wrote phase_pred.csv: {'liquid': 1, 'solid': 5, 'unresolved': 2}
Wrote jobs_results.out (weighted counts); 2 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 872.29010800000015 2695.0595142074781
500 1 0 1
750 4 0 4
875 1 1 2
1000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
875, 875, 4
Adaptive temp step = 100
875 K: 2/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/3, step_param=1200
Pressure trial 1: scale=1.05
Pressure = 2509.71097
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 4/4 usable completed; 1 genuinely resolved; no replacement attempts
875, 875, 4
Adaptive temp step = 100
875 K: 4/4 usable completed; 1 genuinely resolved; no replacement attempts
1000, 1000, 4
Adaptive temp step = 100
1000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/2, step_param=1100
Pressure trial 1: scale=1.05
Pressure = 5591.40158
Pressure trial 2: scale=1.06
Pressure = 1389.71231
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/3, step_param=1200
Pressure trial 1: scale=1.06
Pressure = 1064.34847
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/4, step_param=1300
Pressure trial 1: scale=1.06
Pressure = 1124.32893
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
875, 875, 4
Adaptive temp step = 100
875 K: 4/4 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'liquid': 4, 'solid': 6, 'unresolved': 3}
Wrote jobs_results.out (weighted counts); 3 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 894.78613648474720 58.598750606961545
500 1 0 1
750 4 0 4
875 2.5 1.5 4
1000 0 4 4
current fit
1 894.78613648474720 58.598750606961545
possibilities:
current fit
0 894.78613648474720 58.598750606961545
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 937.50000000000000 K
next job: 8 MD duplicate(s) at 875.00000000000000 K
937, 937, 4
Adaptive temp step = 100
937 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 937/1, step_param=1000
Pressure trial 1: scale=1.05
Pressure = 5428.825286
Pressure trial 2: scale=1.06
Pressure = 2747.02045
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
937 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 937/2, step_param=1100
Pressure trial 1: scale=1.06
Pressure = 813.309487
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
937 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 937/3, step_param=1200
Pressure trial 1: scale=1.06
Pressure = 303.48338
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
937 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 937/4, step_param=1300
Pressure trial 1: scale=1.06
Pressure = 96.414159
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
937 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
875, 875, 8
Adaptive temp step = 100
875 K: 4/8 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/5, step_param=1400
Pressure trial 1: scale=1.05
Pressure = 316.573255
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
875 K: 5/8 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/6, step_param=1500
Pressure trial 1: scale=1.05
Pressure = 2391.32973
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
875 K: 6/8 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/7, step_param=1600
Pressure trial 1: scale=1.05
Pressure = 1623.65441
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
875 K: 7/8 usable completed; 4 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/8, step_param=1700
Pressure trial 1: scale=1.05
Pressure = 657.797525
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
875 K: 8/8 usable completed; 5 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 21 trajectories
Wrote phase_pred.csv: {'liquid': 11, 'solid': 7, 'unresolved': 3}
Wrote jobs_results.out (weighted counts); 3 unresolved trajectories
ERROR: Invalid target: 937.50000000000000 4
NEEDS REVIEW: Usable trajectory targets were not met after the scheduler returned.
Do not wait on capped trajectories or refit unchanged results.
Stopped: UpdateJob failed (exit 1).
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/9a77b302-3ad4-405f-af54-050cfc2f4626/U2Cl6/Dir_lammps
['U', 'Cl']
elements: ['U', 'Cl']
counts: [16, 48]
solid atom IDs: 1:64
liquid atom IDs: 65:128
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: 4/1 usable completed; 4 genuinely resolved; no replacement attempts
Initial scan stopped at 1000 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 21 trajectories
Wrote phase_pred.csv: {'liquid': 11, 'solid': 7, 'unresolved': 3}
Wrote jobs_results.out (weighted counts); 3 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 844.01321950261740 44.993236988939181
500 1 0 1
750 4 0 4
875 2.5 5.5 8
937 1 3 4
1000 0 4 4
current fit
1 844.01321950261740 44.993236988939181
possibilities:
current fit
1 843.69336300373868 44.801058483831341
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 -5.665333 0.128282 1000.245539 46.828150 536.353102 0.00000002 up 1.36825879e-05 P1 (1) liquid liquid liquid 1.06591522e-05 1.67060236e-05 Both original halves agree 41100 RESOLVED
1000/2 -5.661077 0.126670 987.681877 41.275984 -198.086271 0.00000035 up 4.29782532e-05 P1 (1) liquid liquid liquid 3.06287153e-05 5.53277911e-05 Both original halves agree 21200 RESOLVED
1000/3 -5.656892 0.129568 1010.271641 36.107665 3932.819659 0.00000184 up 2.04692463e-05 P1 (1) liquid liquid liquid 1.66167949e-05 2.34674935e-05 Both original halves agree 11300 RESOLVED
1000/4 -5.664476 0.128675 1003.309813 36.247157 2283.805484 0.00000247 up 2.11919982e-05 P1 (1) liquid liquid liquid 1.81403200e-05 2.42436765e-05 Both original halves agree 11400 RESOLVED
500/1 -5.819350 0.064721 504.642580 26.905152 133.396021 0.00000007 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
750/1 -5.718377 0.096054 748.958189 39.149627 605.700456 0.00000042 up 4.92933182e-07 P1 (1) solid solid solid 1.55001612e-06 0.00000000e+00 Both original halves agree 31100 RESOLVED
750/2 -5.715275 0.094603 737.641404 38.938544 -566.799929 0.00000054 up 2.68043034e-06 P1 (1) solid solid solid 2.98696419e-06 2.37389649e-06 Both original halves agree 21200 RESOLVED
750/3 -5.722864 0.094947 740.327559 41.761042 102.343916 0.00000010 up 2.17051351e-06 P1 (1) solid solid solid 1.84137160e-06 2.49965542e-06 Both original halves agree 61300 RESOLVED
750/4 -5.717428 0.095438 744.157413 34.040455 3315.891138 -0.00000128 down 6.97322581e-07 P1 (1) solid solid solid 7.14174284e-07 6.80470877e-07 Both original halves agree 11400 RESOLVED
875/1 -5.702588 0.112096 874.039888 47.267505 710.183174 -0.00000014 down 2.93195020e-06 P1 (1) unresolved unresolved solid 3.81066845e-06 2.05323194e-06 Motion lies between the solid and liquid cutoffs 81100 CONTINUE +10000
875/2 -5.692085 0.112337 875.922386 43.521405 850.531019 0.00000013 up 3.46601274e-06 P1 (1) unresolved unresolved solid 5.91322895e-06 1.01879652e-06 Motion lies between the solid and liquid cutoffs 81200 CONTINUE +10000
875/3 -5.690053 0.111112 866.366725 44.986498 236.528375 -0.00000004 down 3.72873673e-06 P1 (1) unresolved solid unresolved 2.47938873e-06 4.97808473e-06 Motion lies between the solid and liquid cutoffs 81300 CONTINUE +10000
875/4 -5.689343 0.111601 870.179818 43.856615 435.209542 0.00000041 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 1.53244770e-06 Both original halves agree 51400 RESOLVED
875/5 -5.683371 0.109812 856.232480 39.683461 973.864882 0.00000110 up 1.18374833e-05 P1 (1) liquid liquid liquid 1.24746198e-05 1.12003468e-05 Both original halves agree 21500 RESOLVED
875/6 -5.687639 0.114407 892.057117 41.521857 -1362.265727 0.00000077 up 1.08017669e-05 P1 (1) liquid liquid liquid 9.40602469e-06 1.21975092e-05 Both original halves agree 31600 RESOLVED
875/7 -5.698816 0.111151 866.672039 47.027302 1451.278763 0.00000002 up 1.27461088e-05 P1 (1) liquid liquid liquid 1.42399597e-05 1.12522579e-05 Both original halves agree 61700 RESOLVED
875/8 -5.689894 0.113814 887.432838 35.068279 3378.234307 0.00000224 up 1.86651506e-05 P1 (1) liquid liquid liquid 1.67336974e-05 2.05966039e-05 Both original halves agree 11800 RESOLVED
937/1 -5.675477 0.120692 941.064828 44.256116 637.365030 -0.00000015 down 1.19803706e-05 P1 (1) liquid liquid liquid 1.06853724e-05 1.32753689e-05 Both original halves agree 41100 RESOLVED
937/2 -5.679232 0.119906 934.938309 41.633086 -1180.395875 0.00000016 up 2.29592863e-07 P1 (1) solid solid solid 6.61393330e-07 0.00000000e+00 Both original halves agree 21200 RESOLVED
937/3 -5.687711 0.120847 942.274143 44.595650 1049.141989 0.00000010 up 1.39071679e-05 P1 (1) liquid liquid liquid 9.92423095e-06 1.78901048e-05 Both original halves agree 51300 RESOLVED
937/4 -5.673666 0.120307 938.066201 36.427723 3340.603518 0.00000155 up 2.22904191e-05 P1 (1) liquid liquid liquid 1.62801836e-05 2.83006546e-05 Both original halves agree 11400 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 21 trajectories
Wrote phase_pred.csv: {'liquid': 11, 'solid': 7, 'unresolved': 3}
Wrote jobs_results.out (weighted counts); 3 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/9a77b302-3ad4-405f-af54-050cfc2f4626/U2Cl6/Dir_lammps/cost_table.out
Collected 54 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 21
Total log files (incl. subruns) = 54
Total wall time = 14:51:35
Total seconds = 53495
Total GPU hours = 14.86
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE+U
N rows with PBE energy = 12
MT_LMP = 844.0132195026174
STD_LMP = 44.99323698893918
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.69551643
PBE_energy_eV_per_atom = -4.86191605
N_solid_PBE = 3
SEM_lammps_solid_PBE = 3.76529736e-03 eV/atom
SEM_PBE_solid = 5.05470150e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.68907584
PBE_energy_eV_per_atom = -4.85448008
N_liquid_PBE = 9
SEM_lammps_liquid_PBE = 3.98223345e-03 eV/atom
SEM_PBE_liquid = 4.19902434e-03 eV/atom
DH_LMP_raw_PBE = 0.00644059 eV/atom
DH_LMP_PBE = 0.00644059 eV/atom
DH_PBE = 0.00743597 eV/atom
STD_DH_LMP_PBE = 5.48047876e-03 eV/atom
STD_DH_PBE = 6.57128699e-03 eV/atom
COV_DH_PBE_LMP = 3.54192944e-05 (eV/atom)^2
Cp_solid_PBE = 1.56931704e-04 eV/atom/K
Cp_liquid_PBE = 2.46769363e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.00743597 eV/atom
MT_PBE = 974.45337881 K
STD_PBE = 165.20868577 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 844.0132195026174
STD_LMP = 44.99323698893918
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 ===
U2 Cl6 1.0 7.5277811600000000 -0.0118933300000000 0.0000000000000000 -3.7698878300000001 6.5071194600000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.2861303099999999 U Cl 2 6 direct 0.6666608300000000 0.3296568900000000 0.7500000000000000 U 0.3340160100000000 0.6636720800000000 0.2500000000000000 U 0.6099878000000000 0.6981101800000000 0.7500000000000000 Cl 0.9150164500000000 0.6129256600000000 0.2500000000000000 Cl 0.3886620600000000 0.3057959800000000 0.2500000000000000 Cl 0.0837744900000000 0.3877237000000000 0.7500000000000000 Cl 0.3051304200000000 0.9138637100000000 0.7500000000000000 Cl 0.6967519300000000 0.0882518100000000 0.2500000000000000 Cl
No output files have been received yet.