SLUSCHI Job 314b7aab-0abd-4b55-9e0e-093114ef6575

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.133643 ± 0.00446 eV/atom 12.8945 ± 0.431 kJ/mol of atoms	0.00014259 ± 7.08e-06 eV/(atom K) 13.7578 ± 0.684 J/(mol of atoms K)
PBE	0.1299 ± 0.00488 eV/atom 12.5334 ± 0.47 kJ/mol of atoms	Inherited from matched uMLIP estimate 13.7578 ± 0.684 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.133643 ± 0.00446 eV/atom 12.8945 ± 0.431 kJ/mol of atoms	0.00014259 ± 7.08e-06 eV/(atom K) 13.7578 ± 0.684 J/(mol of atoms K)
R2SCAN	0.16081 ± 0.00549 eV/atom 15.5158 ± 0.53 kJ/mol of atoms	Inherited from matched uMLIP estimate 13.7578 ± 0.684 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]
—	—	—

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: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/314b7aab-0abd-4b55-9e0e-093114ef6575/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 = 12503.69129
Pressure trial 2: scale=1.01
Pressure = -5164.087554
Pressure trial 3: scale=1.0050000000000001
Pressure = 3649.396489
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 = 48721.11
Pressure trial 2: scale=1.0150000000000001
Pressure = 28426.9876
Pressure trial 3: scale=1.0250000000000001
Pressure = 13316.58569
Pressure trial 4: scale=1.0350000000000001
Pressure = -277.424115
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 3491.9772021034637
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=1.0050000000000001
Pressure = 36357.9671
Pressure trial 2: scale=1.0150000000000001
Pressure = 18441.6976
Pressure trial 3: scale=1.0250000000000001
Pressure = 2577.26545
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 3485.2649640257464
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=1.0250000000000001
Pressure = 3759.398192
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
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'liquid': 1, 'solid': 3}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 884.63501600000006 2789.3755881698830
500 1 0 1
750 1 0 1
875 1 0 1
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 1000.0000000000000 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=1.0250000000000001
Pressure = 8414.416732
Pressure trial 2: scale=1.0350000000000001
Pressure = -6620.19127
Pressure trial 3: scale=1.0300000000000002
Pressure = 583.257373
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=1.0300000000000002
Pressure = -2894.002282
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=1.0300000000000002
Pressure = -4767.64508
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
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=1.0350000000000001
Pressure = 2054.210914
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=1.0350000000000001
Pressure = -206.228557
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=1.0350000000000001
Pressure = -2500.447346
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
Wrote summary.csv and summary.out for 10 trajectories
Wrote phase_pred.csv: {'liquid': 4, 'solid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 937.25014126362498 34.483765610433508
500 1 0 1
750 1 0 1
875 4 0 4
1000 0 4 4
 current fit
           1   937.25014126362498        34.483765610433508     
 possibilities:
 current fit
           0   937.25014126362498        34.483765610433508     
 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  -3.490401         0.128200          996.992517   19.365671            -4294.313490  0.00000379    up          4.71188377e-05           liquid  liquid      liquid       5.05347725e-05   4.37029029e-05    Both original halves agree  11100         RESOLVED   
1000/2  -3.489468         0.128984          1003.087815  19.422742            -5246.138710  0.00000274    up          7.54189141e-05           liquid  liquid      liquid       6.57493576e-05   8.50884707e-05    Both original halves agree  11200         RESOLVED   
1000/3  -3.486763         0.127613          992.428153   19.427329            -4684.819536  0.00000343    up          9.47980816e-05           liquid  liquid      liquid       1.07410697e-04   8.21854661e-05    Both original halves agree  11300         RESOLVED   
1000/4  -3.490502         0.128386          998.438998   19.344740            -3243.113037  0.00000496    up          5.56712953e-05           liquid  liquid      liquid       5.52581524e-05   5.60844381e-05    Both original halves agree  11400         RESOLVED   
500/1   -3.682593         0.063969          497.476189   17.066000            -644.184472   0.00000008    up          0.00000000e+00           solid   solid       solid        1.68201325e-08   0.00000000e+00    Both original halves agree  11100         RESOLVED   
750/1   -3.652335         0.097441          757.781653   17.108283            10576.686110  -0.00000427   down        7.29312156e-09           solid   solid       solid        6.39445260e-08   0.00000000e+00    Both original halves agree  11100         RESOLVED   
875/1   -3.619462         0.113793          884.948998   17.649927            1211.288194   -0.00001122   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
875/2   -3.628458         0.111640          868.209081   17.342465            9880.472950   -0.00000593   down        0.00000000e+00           solid   solid       solid        3.23150427e-08   0.00000000e+00    Both original halves agree  11200         RESOLVED   
875/3   -3.628386         0.113029          879.008687   17.365812            9047.974010   -0.00000775   down        2.49210369e-07           solid   solid       solid        5.50621456e-07   0.00000000e+00    Both original halves agree  11300         RESOLVED   
875/4   -3.630647         0.112498          874.877832   17.307361            10712.292400  -0.00000579   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11400         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 10 trajectories
Wrote phase_pred.csv: {'liquid': 4, 'solid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /projects/bhin/hqj/sluschi_auto/314b7aab-0abd-4b55-9e0e-093114ef6575/Al/Dir_lammps/cost_table.out
Collected 29 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 10
Total log files (incl. subruns)  = 29
Total wall time                 = 5:10:18
Total seconds                  = 18618
Total GPU hours                = 5.17
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 937.250141263625
STD_LMP = 34.48376561043351
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.62720359
  PBE_energy_eV_per_atom = -3.61151666
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 3.32067524e-03 eV/atom
  SEM_PBE_solid = 3.69872320e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.49356107
  PBE_energy_eV_per_atom = -3.48161681
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 2.98095780e-03 eV/atom
  SEM_PBE_liquid = 3.17741543e-03 eV/atom
DH_LMP_raw_PBE = 0.13364253 eV/atom
DH_LMP_PBE = 0.13364253 eV/atom
DH_PBE = 0.12989985 eV/atom
STD_DH_LMP_PBE = 4.46239773e-03 eV/atom
STD_DH_PBE = 4.87611752e-03 eV/atom
COV_DH_PBE_LMP = 2.17002994e-05 (eV/atom)^2
DH_raw_PBE = 0.12989985 eV/atom
MT_PBE = 911.00235944 K
STD_PBE = 33.81362292 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 937.250141263625
STD_LMP = 34.48376561043351
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.62720359
  R2SCAN_energy_eV_per_atom = -6.57221575
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 3.32067524e-03 eV/atom
  SEM_R2SCAN_solid = 4.26246992e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.49356107
  R2SCAN_energy_eV_per_atom = -6.41140587
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 2.98095780e-03 eV/atom
  SEM_R2SCAN_liquid = 3.46115179e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.13364253 eV/atom
DH_LMP_R2SCAN = 0.13364253 eV/atom
DH_R2SCAN = 0.16080988 eV/atom
STD_DH_LMP_R2SCAN = 4.46239773e-03 eV/atom
STD_DH_R2SCAN = 5.49073961e-03 eV/atom
COV_DH_R2SCAN_LMP = 2.43197232e-05 (eV/atom)^2
DH_raw_R2SCAN = 0.16080988 eV/atom
MT_R2SCAN = 1127.77785573 K
STD_R2SCAN = 41.76138362 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 314b7aab-0abd-4b55-9e0e-093114ef6575

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files