SLUSCHI Job 2d90f445-1e80-43a6-9a21-9df569c8db6f

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.149808 ± 0.0111 eV/atom 14.4543 ± 1.07 kJ/mol of atoms	0.000146349 ± 1.19e-05 eV/(atom K) 14.1205 ± 1.15 J/(mol of atoms K)
PBE	0.167865 ± 0.0114 eV/atom 16.1965 ± 1.1 kJ/mol of atoms	Inherited from matched uMLIP estimate 14.1205 ± 1.15 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.149808 ± 0.0111 eV/atom 14.4543 ± 1.07 kJ/mol of atoms	0.000146349 ± 1.19e-05 eV/(atom K) 14.1205 ± 1.15 J/(mol of atoms K)
R2SCAN	0.197924 ± 0.0122 eV/atom 19.0968 ± 1.17 kJ/mol of atoms	Inherited from matched uMLIP estimate 14.1205 ± 1.15 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)	7.09607 J/(mol of atoms K) 7.35456e-05 eV/(atom K)	26.945 J/(mol of atoms K) 0.000279265 eV/(atom K)
uMLIP (R2SCAN sample set)	7.09607 J/(mol of atoms K) 7.35456e-05 eV/(atom K)	26.945 J/(mol of atoms K) 0.000279265 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]
17.7004 ± 0.055	19.5161 ± 0.101	1.81571 ± 0.0795

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 = 7
*** Generate a supercell from the current unitcell ***
The supercell is:
  -4.9466580000000002        0.0000000000000000       -5.7119090000000003     
  -4.9466580000000002        0.0000000000000000        5.7119109999999989     
  -3.1086244689504383E-015   6.9956309999999995       -1.0000000001397780E-006
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
     7.556     7.556     6.996    90.000    90.000    98.213
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
 -0.10107836190340896      -0.10107832651127423        0.0000000000000000     
  -1.2513008988316612E-008   1.2513008898484940E-008  0.14294636180781978     
  -8.7536393255495976E-002   8.7536393255495976E-002   0.0000000000000000     
In SUPER-cell, number of atoms:   24 total:   24
POSCAR_STRCT atoms = 24
Too few atoms: 24 < 50. Increasing radius from 7 to 8
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/2d90f445-1e80-43a6-9a21-9df569c8db6f/Al/Dir_lammps
['Al']
elements: ['Al']
counts: [24]
solid atom IDs: 1:24
liquid atom IDs: 25:48
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 = 8656.3962
Pressure trial 2: scale=1.01
Pressure = -10309.35995
Pressure trial 3: scale=1.0050000000000001
Pressure = -1202.708709
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=1.0050000000000001
Pressure = 27156.5203
Pressure trial 2: scale=1.0150000000000001
Pressure = 12178.84508
Pressure trial 3: scale=1.0250000000000001
Pressure = -4123.298414
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=1.0250000000000001
Pressure = 42277.9176
Pressure trial 2: scale=1.0350000000000001
Pressure = 28463.2862
Pressure trial 3: scale=1.0450000000000002
Pressure = 13523.14144
Pressure trial 4: scale=1.0550000000000002
Pressure = 311.41831
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 5199.5622987618544
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=1.0250000000000001
Pressure = 18163.87825
Pressure trial 2: scale=1.0350000000000001
Pressure = 10159.79217
Pressure trial 3: scale=1.0450000000000002
Pressure = 4874.823322
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
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': 2, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1017.1957800000000 5212.0893166496617
500 1 0 1
1000 1 0 1
1250 0 1 1
1500 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
1125 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1125/1, step_param=1000
Pressure trial 1: scale=1.0250000000000001
Pressure = 20720.18028
Pressure trial 2: scale=1.0350000000000001
Pressure = 6785.402111
Pressure trial 3: scale=1.0450000000000002
Pressure = -3286.817438
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1125 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': 2, 'liquid': 3}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1017.1957800000000 5219.8122421272856
500 1 0 1
1000 1 0 1
1125 0 1 1
1250 0 1 1
1500 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
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=1.0250000000000001
Pressure = 13325.40759
Pressure trial 2: scale=1.0350000000000001
Pressure = 630.871935
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/3, step_param=1200
Pressure trial 1: scale=1.0350000000000001
Pressure = 5903.706984
Pressure trial 2: scale=1.0450000000000002
Pressure = -7276.52567
Pressure trial 3: scale=1.0400000000000003
Pressure = -3719.557949
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=1.0400000000000003
Pressure = -1077.075043
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1125, 1125, 4
Adaptive temp step = 100
1125 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1125/2, step_param=1100
Pressure trial 1: scale=1.0450000000000002
Pressure = -12300.40109
Pressure trial 2: scale=1.0400000000000003
Pressure = 1575.65072
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1125 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1125/3, step_param=1200
Pressure trial 1: scale=1.0400000000000003
Pressure = 930.573474
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1125 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1125/4, step_param=1300
Pressure trial 1: scale=1.0400000000000003
Pressure = 2324.272329
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1125 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': 4, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 932.15393788355436 243.71380420973000
500 1 0 1
1000 3 1 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
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=1.0050000000000001
Pressure = 7984.904659
Pressure trial 2: scale=1.0150000000000001
Pressure = -8610.52552
Pressure trial 3: scale=1.0100000000000002
Pressure = -24.49531
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
750, 750, 1
Adaptive temp step = 100
750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 5, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1008.7140793861604 73.211180766288635
500 1 0 1
750 1 0 1
1000 3 1 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 875.00000000000000 K
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=1.0100000000000002
Pressure = 11064.7298
Pressure trial 2: scale=1.0200000000000002
Pressure = -5156.48296
Pressure trial 3: scale=1.0150000000000003
Pressure = 2581.071374
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
875, 875, 1
Adaptive temp step = 100
875 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': 6, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1018.9241014778057 48.016757941022419
500 1 0 1
750 1 0 1
875 1 0 1
1000 3 1 4
1125 0 4 4
1250 0 1 1
1500 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
875, 875, 4
Adaptive temp step = 100
875 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/2, step_param=1100
Pressure trial 1: scale=1.0150000000000003
Pressure = 1296.43337
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/3, step_param=1200
Pressure trial 1: scale=1.0150000000000003
Pressure = 1425.132822
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/4, step_param=1300
Pressure trial 1: scale=1.0150000000000003
Pressure = -1481.494811
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
875, 875, 4
Adaptive temp step = 100
875 K: 4/4 usable completed; 4 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: 1023.6385120097108 33.924600101797360
500 1 0 1
750 1 0 1
875 4 0 4
1000 3 1 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
 current fit
           1   1023.6385120097108        33.924600101797360     
 possibilities:
 current fit
           0   1023.6385120097108        33.924600101797360     
 possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder  poteng [eV/atom]  kineng [eV/atom]  temp [K]     volume [Ang^3/atom]  press [bar]   energy_slope  energy_dir  diffusion [cm^2/s]  spg          phase   left_phase  right_phase  left_D [cm^2/s]  right_D [cm^2/s]  phase_reason                last_md_step  phase_check  maise_half  maise_quarter  maise_eighth
1000/1  -3.584202         0.123671          977.115069   17.726655            4009.718578   0.00000001    up          7.72778496e-08      Fm-3m (225)  solid   solid       solid        0.00000000e+00   3.07973490e-07    Both original halves agree  11100         RESOLVED     0.999696    0.998909       0.995726    
1000/2  -3.590934         0.125361          990.472246   17.574635            7767.825705   -0.00000463   down        0.00000000e+00      Fm-3m (225)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11200         RESOLVED     0.999615    0.999444       0.997641    
1000/3  -3.478838         0.125924          994.921752   19.394998            -4527.712106  -0.00000053   down        5.56411605e-05      P1 (1)       liquid  liquid      liquid       8.16192468e-05   2.96630742e-05    Both original halves agree  11300         RESOLVED     0.545523    0.563510       0.580832    
1000/4  -3.592614         0.126250          997.496311   17.549246            8344.556015   -0.00000506   down        4.93445886e-08      Fm-3m (225)  solid   solid       solid        0.00000000e+00   1.05317730e-07    Both original halves agree  11400         RESOLVED     0.999719    0.998364       0.997085    
1125/1  -3.455114         0.138498          1094.265985  19.683175            -3351.983549  0.00000218    up          8.75371685e-05      P1 (1)       liquid  liquid      liquid       9.38946365e-05   8.11797006e-05    Both original halves agree  11100         RESOLVED     0.531535    0.525124       0.551446    
1125/2  -3.452375         0.144841          1144.380537  19.789822            -3694.400660  0.00000226    up          8.88394105e-05      P1 (1)       liquid  liquid      liquid       9.19520468e-05   8.57267742e-05    Both original halves agree  11200         RESOLVED     0.505475    0.578542       0.628175    
1125/3  -3.452227         0.141295          1116.361603  19.806346            -5807.339304  0.00000467    up          7.13830811e-05      P1 (1)       liquid  liquid      liquid       8.19661865e-05   6.07999757e-05    Both original halves agree  11300         RESOLVED     0.573620    0.584986       0.598707    
1125/4  -3.450088         0.142564          1126.388572  19.860066            -4083.385105  0.00000190    up          1.65515595e-04      P1 (1)       liquid  liquid      liquid       1.28656016e-04   2.02375173e-04    Both original halves agree  11400         RESOLVED     0.548150    0.574568       0.543477    
1250/1  -3.419916         0.155316          1227.139609  20.229693            -3723.168926  0.00000636    up          1.48071690e-04      P1 (1)       liquid  liquid      liquid       1.59050685e-04   1.37092696e-04    Both original halves agree  11100         RESOLVED     0.539670    0.520186       0.586876    
1500/1  -3.386855         0.187904          1484.621080  20.719611            -4615.339990  0.00000326    up          1.19916545e-04      P1 (1)       liquid  liquid      liquid       9.06511187e-05   1.49181971e-04    Both original halves agree  11100         RESOLVED     0.518850    0.552160       0.554678    
500/1   -3.668486         0.063630          502.738090   17.046196            -351.114603   0.00000029    up          4.89513217e-08      Fm-3m (225)  solid   solid       solid        6.47357934e-08   3.31668500e-08    Both original halves agree  11100         RESOLVED     0.999992    0.999968       0.999826    
750/1   -3.627721         0.092092          727.615943   17.388177            208.546419    0.00000012    up          1.10186774e-08      Fm-3m (225)  solid   solid       solid        1.71928369e-07   0.00000000e+00    Both original halves agree  11100         RESOLVED     0.999960    0.999827       0.999211    
875/1   -3.608462         0.110276          871.280982   17.589981            149.246640    -0.00000057   down        0.00000000e+00      Fm-3m (225)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED     0.999887    0.999681       0.998060    
875/2   -3.607063         0.107796          851.692148   17.587667            299.312775    0.00000011    up          8.51860466e-09      Fm-3m (225)  solid   solid       solid        0.00000000e+00   9.86654288e-08    Both original halves agree  11200         RESOLVED     0.999888    0.999746       0.998985    
875/3   -3.607872         0.108992          861.141263   17.582696            570.367026    -0.00000055   down        0.00000000e+00      Fm-3m (225)  solid   solid       solid        7.31400049e-08   0.00000000e+00    Both original halves agree  11300         RESOLVED     0.999926    0.999704       0.998680    
875/4   -3.608469         0.111741          882.857020   17.588608            106.837479    0.00000046    up          0.00000000e+00      Fm-3m (225)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11400         RESOLVED     0.999910    0.999487       0.997668    
======================================================================================================================================================
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
Wrote /data/qhong7/qhong7/sluschi_auto/2d90f445-1e80-43a6-9a21-9df569c8db6f/Al/Dir_lammps/cost_table.out
Collected 51 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns)  = 51
Total wall time                 = 1:39:00
Total seconds                  = 5940
Total GPU hours                = 1.65
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 12
MT_LMP = 1023.6385120097108
STD_LMP = 33.92460010179736
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.60600402
  PBE_energy_eV_per_atom = -3.64332860
  N_solid_PBE = 7
  SEM_lammps_solid_PBE = 2.26037704e-03 eV/atom
  SEM_PBE_solid = 2.09729064e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.45619600
  PBE_energy_eV_per_atom = -3.47546344
  N_liquid_PBE = 5
  SEM_lammps_liquid_PBE = 1.08711795e-02 eV/atom
  SEM_PBE_liquid = 1.12093956e-02 eV/atom
DH_LMP_raw_PBE = 0.14980802 eV/atom
DH_LMP_PBE = 0.14980802 eV/atom
DH_PBE = 0.16786515 eV/atom
STD_DH_LMP_PBE = 1.11036862e-02 eV/atom
STD_DH_PBE = 1.14039107e-02 eV/atom
COV_DH_PBE_LMP = 1.24901604e-04 (eV/atom)^2
Cp_solid_PBE = 7.35455556e-05 eV/atom/K
Cp_liquid_PBE = 2.79265000e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 171.43 K
DH_raw_PBE = 0.16786515 eV/atom
MT_PBE = 1147.02295159 K
STD_PBE = 40.93577984 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 1023.6385120097108
STD_LMP = 33.92460010179736
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.60600402
  R2SCAN_energy_eV_per_atom = -6.60109334
  N_solid_R2SCAN = 7
  SEM_lammps_solid_R2SCAN = 2.26037704e-03 eV/atom
  SEM_R2SCAN_solid = 2.64400664e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.45619600
  R2SCAN_energy_eV_per_atom = -6.40316907
  N_liquid_R2SCAN = 5
  SEM_lammps_liquid_R2SCAN = 1.08711795e-02 eV/atom
  SEM_R2SCAN_liquid = 1.18721733e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.14980802 eV/atom
DH_LMP_R2SCAN = 0.14980802 eV/atom
DH_R2SCAN = 0.19792426 eV/atom
STD_DH_LMP_R2SCAN = 1.11036862e-02 eV/atom
STD_DH_R2SCAN = 1.21630288e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.32969406e-04 (eV/atom)^2
Cp_solid_R2SCAN = 7.35455556e-05 eV/atom/K
Cp_liquid_R2SCAN = 2.79265000e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 171.43 K
DH_raw_R2SCAN = 0.19792426 eV/atom
MT_R2SCAN = 1352.41692364 K
STD_R2SCAN = 50.59231963 K
=== DFT corrections end ===

Submitted POSCAR

Al1
1.0
   2.4733290000000001    0.0000000000000000    1.4279770000000001
   0.8244429999999990    2.3318770000000000    1.4279770000000001
   0.0000000000000000    0.0000000000000000    2.8559549999999998
Al
1
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Al

Returned Output Files

No output files have been received yet.

Job 2d90f445-1e80-43a6-9a21-9df569c8db6f

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files