SLUSCHI Job f5f35911-aa01-4956-be15-d18c75b3a175

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.153597 ± 0.00858 eV/atom 14.8198 ± 0.828 kJ/mol of atoms	0.000144642 ± 9.3e-06 eV/(atom K) 13.9558 ± 0.897 J/(mol of atoms K)
PBE	0.13077 ± 0.00694 eV/atom 12.6173 ± 0.669 kJ/mol of atoms	Inherited from matched uMLIP estimate 13.9558 ± 0.897 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.153597 ± 0.00858 eV/atom 14.8198 ± 0.828 kJ/mol of atoms	0.000144642 ± 9.3e-06 eV/(atom K) 13.9558 ± 0.897 J/(mol of atoms K)
R2SCAN	0.15937 ± 0.00907 eV/atom 15.3769 ± 0.875 kJ/mol of atoms	Inherited from matched uMLIP estimate 13.9558 ± 0.897 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)	— J/(mol of atoms K) — eV/(atom K)	— J/(mol of atoms K) — 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.

uMLIP volumes at melting

V_solid [Å³/atom]	V_liquid [Å³/atom]	ΔV [Å³/atom]
17.201 ± 0.179	18.7757 ± 0.176	1.57475 ± 0.234

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:
   6.5955439999999985        4.6637540000000000       -8.5678669999999997     
  -6.5955440000000038        9.3275079999999999        0.0000000000000000     
   6.5955439999999985        4.6637540000000000        8.5678629999999991     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.775    11.424    11.775    90.000    93.372    90.000
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
   5.0539160306292553E-002  -5.0539172103670808E-002   5.0539183901049056E-002
   3.5736582109949004E-002   7.1473180903909875E-002   3.5736598793960926E-002
  -5.8357595503663991E-002   0.0000000000000000        5.8357595503663991E-002
In SUPER-cell, number of atoms:   96 total:   96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/f5f35911-aa01-4956-be15-d18c75b3a175/Al/Dir_lammps
['Al']
elements: ['Al']
counts: [96]
solid atom IDs: 1:96
liquid atom IDs: 97:192
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 = 4517.582259
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 = 50485.3415
Pressure trial 2: scale=1.01
Pressure = 28008.1546
Pressure trial 3: scale=1.02
Pressure = 9302.03924
Pressure trial 4: scale=1.03
Pressure = -4449.980712
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=1.03
Pressure = 21224.98059
Pressure trial 2: scale=1.04
Pressure = 2432.691016
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 5211.3321446426862
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=1.03
Pressure = 8754.69104
Pressure trial 2: scale=1.04
Pressure = -9071.25512
Pressure trial 3: scale=1.0350000000000001
Pressure = -1370.202774
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 5218.8303226683192
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=1.03
Pressure = -2176.189118
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 5231.7867371361035
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=1.03
Pressure = -3715.499884
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=1.03
Pressure = -5682.49094
Pressure trial 2: scale=1.0250000000000001
Pressure = -2711.875832
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/4, step_param=1300
Pressure trial 1: scale=1.0250000000000001
Pressure = 463.23022
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=1.03
Pressure = 4948.072
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=1.03
Pressure = -859.695588
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=1.03
Pressure = -1340.452061
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': 5, 'liquid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1061.9128516689825 33.805279048552954
500 1 0 1
1000 4 0 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
 current fit
           1   1061.9128516689825        33.805279048552954     
 possibilities:
 current fit
           0   1061.9128516689825        33.805279048552954     
 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  -3.939647         0.130096          1011.737344  17.493630            -3756.571335  -0.00000994   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1000/2  -3.959159         0.130345          1013.675498  17.277036            -2365.685256  -0.00001447   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11200         RESOLVED   
1000/3  -3.973637         0.130556          1015.313365  16.863638            12127.744450  -0.00000819   down        3.80888031e-08      P1 (1)  solid   solid       solid        7.90168229e-09   6.82759240e-08    Both original halves agree  11300         RESOLVED   
1000/4  -3.969663         0.127582          992.185842   16.900547            11434.681510  -0.00000719   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11400         RESOLVED   
1125/1  -3.800495         0.144034          1120.130245  19.150663            -5833.570670  0.00000607    up          6.03423308e-05      P1 (1)  liquid  liquid      liquid       6.11778708e-05   5.95067908e-05    Both original halves agree  11100         RESOLVED   
1125/2  -3.800948         0.145376          1130.567810  19.188712            -6346.885610  0.00000469    up          6.81285575e-05      P1 (1)  liquid  liquid      liquid       6.58847356e-05   7.03723794e-05    Both original halves agree  11200         RESOLVED   
1125/3  -3.812236         0.142246          1106.226515  18.770788            2272.325828   0.00000052    up          7.22450115e-05      P1 (1)  liquid  liquid      liquid       7.50359960e-05   6.94540269e-05    Both original halves agree  21300         RESOLVED   
1125/4  -3.816223         0.145096          1128.391780  18.693130            4699.010692   0.00000780    up          5.82128913e-05      P1 (1)  liquid  liquid      liquid       6.84263751e-05   4.79994075e-05    Both original halves agree  11400         RESOLVED   
1250/1  -3.777591         0.162497          1263.709740  19.510603            -6325.206844  0.00000536    up          1.03611619e-04      P1 (1)  liquid  liquid      liquid       1.02367463e-04   1.04855775e-04    Both original halves agree  11100         RESOLVED   
1500/1  -3.725462         0.190198          1479.136485  20.108836            -6357.772395  0.00000692    up          1.40334342e-04      P1 (1)  liquid  liquid      liquid       1.24025779e-04   1.56642904e-04    Both original halves agree  11100         RESOLVED   
500/1   -4.044677         0.065031          505.738061   16.590544            -2994.978115  0.00000020    up          3.20065744e-08      P1 (1)  solid   solid       solid        5.19986132e-08   1.20145356e-08    Both original halves agree  11100         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 11 trajectories
Wrote phase_pred.csv: {'solid': 5, 'liquid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/f5f35911-aa01-4956-be15-d18c75b3a175/Al/Dir_lammps/cost_table.out
Collected 29 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 11
Total log files (incl. subruns)  = 29
Total wall time                 = 3:23:09
Total seconds                  = 12189
Total GPU hours                = 3.39
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 1061.9128516689825
STD_LMP = 33.805279048552954
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.95923822
  PBE_energy_eV_per_atom = -3.60528841
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 5.21884180e-03 eV/atom
  SEM_PBE_solid = 2.82226678e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.80564141
  PBE_energy_eV_per_atom = -3.47451882
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 6.81003599e-03 eV/atom
  SEM_PBE_liquid = 6.33531369e-03 eV/atom
DH_LMP_raw_PBE = 0.15359681 eV/atom
DH_LMP_PBE = 0.15359681 eV/atom
DH_PBE = 0.13076959 eV/atom
STD_DH_LMP_PBE = 8.57979603e-03 eV/atom
STD_DH_PBE = 6.93551651e-03 eV/atom
COV_DH_PBE_LMP = 5.69029297e-05 (eV/atom)^2
DH_raw_PBE = 0.13076959 eV/atom
MT_PBE = 904.09368231 K
STD_PBE = 32.35242181 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 1061.9128516689825
STD_LMP = 33.805279048552954
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.95923822
  R2SCAN_energy_eV_per_atom = -6.57143500
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 5.21884180e-03 eV/atom
  SEM_R2SCAN_solid = 5.56089080e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.80564141
  R2SCAN_energy_eV_per_atom = -6.41206473
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 6.81003599e-03 eV/atom
  SEM_R2SCAN_liquid = 7.16811577e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.15359681 eV/atom
DH_LMP_R2SCAN = 0.15359681 eV/atom
DH_R2SCAN = 0.15937027 eV/atom
STD_DH_LMP_R2SCAN = 8.57979603e-03 eV/atom
STD_DH_R2SCAN = 9.07223183e-03 eV/atom
COV_DH_R2SCAN_LMP = 7.76754028e-05 (eV/atom)^2
DH_raw_R2SCAN = 0.15937027 eV/atom
MT_R2SCAN = 1101.82846024 K
STD_R2SCAN = 35.32451915 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 f5f35911-aa01-4956-be15-d18c75b3a175

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files