SLUSCHI Job 27f7333b-b6da-47f3-ab7b-594fd6e4f629

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.192354 ± 0.00621 eV/atom 18.5593 ± 0.599 kJ/mol of atoms	0.000110791 ± 5.71e-06 eV/(atom K) 10.6897 ± 0.551 J/(mol of atoms K)
PBE	0.189485 ± 0.00498 eV/atom 18.2826 ± 0.48 kJ/mol of atoms	Inherited from matched uMLIP estimate 10.6897 ± 0.551 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.192354 ± 0.00621 eV/atom 18.5593 ± 0.599 kJ/mol of atoms	0.000110791 ± 5.71e-06 eV/(atom K) 10.6897 ± 0.551 J/(mol of atoms K)
R2SCAN	0.212832 ± 0.00642 eV/atom 20.5352 ± 0.619 kJ/mol of atoms	Inherited from matched uMLIP estimate 10.6897 ± 0.551 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 ΔH_uMLIP/T_m,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.

Reported heat-capacity estimates

Sample set	C_p,solid	C_p,liquid
uMLIP (PBE sample set)	16.9981 J/(mol of atoms K) 0.000176173 eV/(atom K)	16.9981 J/(mol of atoms K) 0.000176173 eV/(atom K)
uMLIP (R2SCAN sample set)	16.9981 J/(mol of atoms K) 0.000176173 eV/(atom K)	16.9981 J/(mol of atoms K) 0.000176173 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.

uMLIP volumes at melting

V_solid [Å³/atom]	V_liquid [Å³/atom]	ΔV [Å³/atom]
12.1442 ± 0.0513	12.7882 ± 0.122	0.644022 ± 0.0949

SLUSCHI Output

Download SLUSCHI.out

=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
   0.0000000000000000        0.0000000000000000       -10.569342870000000     
   0.0000000000000000        10.569345869999999        0.0000000000000000     
   10.568803800000001        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.569    10.569    10.569    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1    3 total:     4
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000        9.4618087242758733E-002
   0.0000000000000000        9.4613234565291054E-002  -0.0000000000000000     
  -9.4613261420291125E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   27   81 total:  108
POSCAR_STRCT atoms = 108
Accepted radius = 11 with 108 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/27f7333b-b6da-47f3-ab7b-594fd6e4f629/AlNi3/Dir_lammps
['Al', 'Ni']
elements: ['Al', 'Ni']
counts: [27, 81]
solid atom IDs: 1:108
liquid atom IDs: 109:216
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 = 16076.57582
Pressure trial 2: scale=1.01
Pressure = -26548.9893
Pressure trial 3: scale=1.0050000000000001
Pressure = -6224.87839
Pressure trial 4: scale=1.0000000000000002
Pressure = 16076.57701
Pressure trial 5: scale=1.0025000000000002
Pressure = 4631.185572
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=1.0025000000000002
Pressure = 44231.2349
Pressure trial 2: scale=1.0125000000000002
Pressure = -280.065826
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=1.0125000000000002
Pressure = 55917.7235
Pressure trial 2: scale=1.0225000000000002
Pressure = 19567.9292
Pressure trial 3: scale=1.0325000000000002
Pressure = -11561.25124
Pressure trial 4: scale=1.0275000000000003
Pressure = 1972.846973
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.0275000000000003
Pressure = 41157.7817
Pressure trial 2: scale=1.0375000000000003
Pressure = 9907.73952
Pressure trial 3: scale=1.0475000000000003
Pressure = -25785.1945
Pressure trial 4: scale=1.0425000000000004
Pressure = -3053.15386
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 2000 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 3, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7242.1035962330716
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1750/1, step_param=1000
Pressure trial 1: scale=1.0425000000000004
Pressure = -18799.867109
Pressure trial 2: scale=1.0375000000000005
Pressure = -4221.97194
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 3, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1539.1992590000000 7289.5908614179289
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1625/1, step_param=1000
Pressure trial 1: scale=1.0275000000000003
Pressure = 20201.571
Pressure trial 2: scale=1.0375000000000003
Pressure = -13709.488819
Pressure trial 3: scale=1.0325000000000004
Pressure = 2469.436703
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1625 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 4, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1655.4482070000001 7016.3250538170296
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1625/2, step_param=1100
Pressure trial 1: scale=1.0325000000000004
Pressure = 4820.346893
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1625 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1625/3, step_param=1200
Pressure trial 1: scale=1.0325000000000004
Pressure = -1088.533051
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1625 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1625/4, step_param=1300
Pressure trial 1: scale=1.0325000000000004
Pressure = 1946.433726
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1625 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1750, 1750, 4
Adaptive temp step = 100
1750 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1750/2, step_param=1100
Pressure trial 1: scale=1.0375000000000005
Pressure = -1318.90062
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1750 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1750/3, step_param=1200
Pressure trial 1: scale=1.0375000000000005
Pressure = -5199.479243
Pressure trial 2: scale=1.0325000000000006
Pressure = 11663.105708
Pressure trial 3: scale=1.0350000000000006
Pressure = 5613.255527
Pressure trial 4: scale=1.0375000000000005
Pressure = -6232.867335
Pressure trial 5: scale=1.0362500000000006
Pressure = -1614.64989
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1750 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1750/4, step_param=1300
Pressure trial 1: scale=1.0362500000000006
Pressure = -9242.529848
Pressure trial 2: scale=1.0312500000000007
Pressure = 15909.6748
Pressure trial 3: scale=1.0337500000000006
Pressure = 859.70089
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1750 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1746.1089854639999 6034.6955036432464
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 1 3 4
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/1, step_param=1000
Pressure trial 1: scale=1.0425000000000004
Pressure = -13750.220659
Pressure trial 2: scale=1.0375000000000005
Pressure = 1527.171673
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1875, 1875, 1
Adaptive temp step = 100
1875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1745.4144292456845 94.290394938255261
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 1 3 4
1875 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/2, step_param=1100
Pressure trial 1: scale=1.0375000000000005
Pressure = 3781.625708
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/3, step_param=1200
Pressure trial 1: scale=1.0375000000000005
Pressure = 5407.37388
Pressure trial 2: scale=1.0475000000000005
Pressure = -18908.45344
Pressure trial 3: scale=1.0425000000000006
Pressure = -7840.43406
Pressure trial 4: scale=1.0375000000000008
Pressure = 4652.793526
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/4, step_param=1300
Pressure trial 1: scale=1.0375000000000008
Pressure = 7986.73824
Pressure trial 2: scale=1.0475000000000008
Pressure = -25979.4902
Pressure trial 3: scale=1.0425000000000009
Pressure = -5058.673
Pressure trial 2: scale=1.0375000000000005
Pressure = 8712.96007
Pressure trial 3: scale=1.0400000000000005
Pressure = 2352.26244
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/3, step_param=1200
Pressure trial 1: scale=1.0400000000000005
Pressure = 6792.00925
Pressure trial 2: scale=1.0500000000000005
Pressure = -19938.72282
Pressure trial 3: scale=1.0450000000000006
Pressure = 2275.446447
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/4, step_param=1300
Pressure trial 1: scale=1.0425000000000006
Pressure = 1275.285429
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
2000, 2000, 4
Adaptive temp step = 100
2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 19 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 10}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1736.1922474685589 69.777825241856661
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 1 3 4
1875 1 3 4
2000 0 4 4
 current fit
           1   1736.1922474685589        69.777825241856661     
 possibilities:
 current fit
           1   1735.9912889457221        69.605325312982188     
 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  -5.558962         0.126606          984.023299   11.770530            -1554.369226  0.00000067    up          1.38122696e-09      Pm (6)       solid   solid       solid        1.44420495e-08   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1500/1  -5.452919         0.195342          1518.263070  11.962241            13807.933920  -0.00000349   down        0.00000000e+00      P1 (1)       solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1625/1  -5.440307         0.212561          1652.091870  12.007589            16916.860545  -0.00001067   down        0.00000000e+00      P1 (1)       solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1625/2  -5.411000         0.213665          1660.674925  12.190801            1034.262273   -0.00001348   down        2.34602710e-07      P1 (1)       solid   solid       solid        0.00000000e+00   5.33146579e-07    Both original halves agree  11200         RESOLVED   
1625/3  -5.429114         0.204480          1589.286210  11.988680            22202.177350  -0.00000834   down        6.84028037e-08      P1 (1)       solid   solid       solid        0.00000000e+00   2.00339679e-07    Both original halves agree  11300         RESOLVED   
1625/4  -5.439130         0.208800          1622.858455  12.058307            10178.896435  -0.00000861   down        0.00000000e+00      P1 (1)       solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  21400         RESOLVED   
1750/1  -5.234549         0.223825          1739.636370  12.792304            6084.160526   0.00001033    up          2.64100154e-05      P1 (1)       liquid  liquid      liquid       3.52504049e-05   1.75696260e-05    Both original halves agree  11100         RESOLVED   
1750/2  -5.240311         0.221408          1720.852595  12.726873            10701.412991  0.00000879    up          1.73684330e-05      P1 (1)       liquid  liquid      liquid       2.09200922e-05   1.25608326e-05    Both original halves agree  11200         RESOLVED   
1750/3  -5.222724         0.223650          1738.279285  12.948659            -6573.297483  0.00000556    up          3.03969621e-05      P1 (1)       liquid  liquid      liquid       2.52107035e-05   3.55832207e-05    Both original halves agree  21300         RESOLVED   
1750/4  -5.406781         0.222667          1730.642635  12.114314            16435.994015  -0.00000679   down        0.00000000e+00      P1 (1)       solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11400         RESOLVED   
1875/1  -5.209349         0.239582          1862.109270  12.940937            3312.115270   0.00000895    up          3.19536710e-05      P1 (1)       liquid  liquid      liquid       1.79019961e-05   4.04504869e-05    Both original halves agree  11100         RESOLVED   
1875/2  -5.196579         0.240359          1868.144520  13.036626            -2143.480166  0.00000377    up          2.63466732e-05      P1 (1)       liquid  liquid      liquid       2.70319779e-05   2.56613685e-05    Both original halves agree  21200         RESOLVED   
1875/3  -5.197781         0.237221          1843.759620  13.005833            932.918917    0.00000371    up          2.87800612e-05      P1 (1)       liquid  liquid      liquid       3.04586561e-05   2.71014663e-05    Both original halves agree  21300         RESOLVED   
1875/4  -5.371026         0.240106          1866.179040  12.364045            -98.471187    -0.00000742   down        1.12896307e-06      P1 (1)       solid   solid       solid        1.16323786e-06   9.57196986e-07    Both original halves agree  21400         RESOLVED   
2000/1  -5.165160         0.256453          1993.235030  13.174554            -2158.111560  0.00000557    up          4.62837743e-05      P1 (1)       liquid  liquid      liquid       3.36988710e-05   4.15628569e-05    Both original halves agree  11100         RESOLVED   
2000/2  -5.151264         0.255499          1985.817875  13.304245            -8889.323095  0.00000452    up          4.21562753e-05      P1 (1)       liquid  liquid      liquid       2.62503854e-05   3.76597788e-05    Both original halves agree  11200         RESOLVED   
2000/3  -5.157176         0.257742          2003.255075  13.216346            -1933.146015  0.00000555    up          5.24504741e-05      P1 (1)       liquid  liquid      liquid       4.26874746e-05   6.22134736e-05    Both original halves agree  11300         RESOLVED   
2000/4  -5.154088         0.255730          1987.618785  13.236759            -3031.773096  0.00000587    up          4.62670180e-05      P1 (1)       liquid  liquid      liquid       4.43374630e-05   4.67326766e-05    Both original halves agree  11400         RESOLVED   
500/1   -5.635085         0.063760          495.563576   11.511983            -1448.816644  -0.00000003   down        0.00000000e+00      Pm-3m (221)  solid   solid       solid        0.00000000e+00   2.28646570e-08    Both original halves agree  11100         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 19 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 10}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/27f7333b-b6da-47f3-ab7b-594fd6e4f629/AlNi3/Dir_lammps/cost_table.out
Collected 71 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 19
Total log files (incl. subruns)  = 71
Total wall time                 = 2:43:31
Total seconds                  = 9811
Total GPU hours                = 2.73
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 1736.192247468559
STD_LMP = 69.77782524185666
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -5.42804417
  PBE_energy_eV_per_atom = -5.22686406
  N_solid_PBE = 5
  SEM_lammps_solid_PBE = 5.30714820e-03 eV/atom
  SEM_PBE_solid = 4.32200332e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -5.23569012
  PBE_energy_eV_per_atom = -5.03737867
  N_liquid_PBE = 3
  SEM_lammps_liquid_PBE = 3.21711594e-03 eV/atom
  SEM_PBE_liquid = 2.46646534e-03 eV/atom
DH_LMP_raw_PBE = 0.19235404 eV/atom
DH_LMP_PBE = 0.19235404 eV/atom
DH_PBE = 0.18948539 eV/atom
STD_DH_LMP_PBE = 6.20609837e-03 eV/atom
STD_DH_PBE = 4.97626004e-03 eV/atom
COV_DH_PBE_LMP = 3.05845363e-05 (eV/atom)^2
Cp_solid_PBE = 1.76173148e-04 eV/atom/K
Cp_liquid_PBE = 1.76173148e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.18948539 eV/atom
MT_PBE = 1710.29971236 K
STD_PBE = 69.84345058 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 1736.192247468559
STD_LMP = 69.77782524185666
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -5.42804417
  R2SCAN_energy_eV_per_atom = -10.77996182
  N_solid_R2SCAN = 5
  SEM_lammps_solid_R2SCAN = 5.30714820e-03 eV/atom
  SEM_R2SCAN_solid = 5.00124810e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -5.23569012
  R2SCAN_energy_eV_per_atom = -10.56712935
  N_liquid_R2SCAN = 3
  SEM_lammps_liquid_R2SCAN = 3.21711594e-03 eV/atom
  SEM_R2SCAN_liquid = 4.02045995e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.19235404 eV/atom
DH_LMP_R2SCAN = 0.19235404 eV/atom
DH_R2SCAN = 0.21283247 eV/atom
STD_DH_LMP_R2SCAN = 6.20609837e-03 eV/atom
STD_DH_R2SCAN = 6.41689807e-03 eV/atom
COV_DH_R2SCAN_LMP = 3.78111540e-05 (eV/atom)^2
Cp_solid_R2SCAN = 1.76173148e-04 eV/atom/K
Cp_liquid_R2SCAN = 1.76173148e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 100.00 K
DH_raw_R2SCAN = 0.21283247 eV/atom
MT_R2SCAN = 1921.03101560 K
STD_R2SCAN = 79.62541315 K
=== DFT corrections end ===

Submitted POSCAR

Al1 Ni3
1.0
   3.5229346000000001    0.0000000000000000   -0.0000000000000000
   0.0000000000000000    3.5231152899999998    0.0000000000000000
   0.0000000000000000    0.0000000000000000    3.5231142900000001
Al Ni
1 3
direct
   0.0000000000000000   -0.0000000000000000   -0.0000000000000000 Al
   0.0000000000000000    0.5000000000000000    0.5000000000000000 Ni
   0.5000000000000000    0.0000000000000000    0.5000000000000000 Ni
   0.5000000000000000    0.5000000000000000    0.0000000000000000 Ni

Returned Output Files

No output files have been received yet.

Job 27f7333b-b6da-47f3-ab7b-594fd6e4f629

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files