SLUSCHI Job 1e1cb78e-989e-4d41-82e1-36658f86370b

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.141262 ± 0.0103 eV/atom 13.6297 ± 0.993 kJ/mol of atoms	0.000160819 ± 1.48e-05 eV/(atom K) 15.5167 ± 1.43 J/(mol of atoms K)
PBE	0.14757 ± 0.00957 eV/atom 14.2383 ± 0.924 kJ/mol of atoms	Inherited from matched uMLIP estimate 15.5167 ± 1.43 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.141262 ± 0.0103 eV/atom 13.6297 ± 0.993 kJ/mol of atoms	0.000160819 ± 1.48e-05 eV/(atom K) 15.5167 ± 1.43 J/(mol of atoms K)
R2SCAN	0.178071 ± 0.0112 eV/atom 17.1813 ± 1.08 kJ/mol of atoms	Inherited from matched uMLIP estimate 15.5167 ± 1.43 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)	2.22417 J/(mol of atoms K) 2.30519e-05 eV/(atom K)	18.1693 J/(mol of atoms K) 0.000188312 eV/(atom K)
uMLIP (R2SCAN sample set)	2.22417 J/(mol of atoms K) 2.30519e-05 eV/(atom K)	18.1693 J/(mol of atoms K) 0.000188312 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]
17.3959 ± 0.122	19.2999 ± 0.157	1.90407 ± 0.173

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 = 9
*** Generate a supercell from the current unitcell ***
The supercell is:
   0.0000000000000000        0.0000000000000000       -8.5678649999999994     
  -8.2444300000000030        4.6637540000000000        9.9999999969568876E-007
   4.9466579999999976        6.9956309999999995       -1.9999999993913775E-006
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
     8.568     9.472     8.568    95.768    90.000    90.000
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
  -2.3594756494548483E-008  -8.6638580749149943E-002   5.7759053832766638E-002
  -1.6684011917125174E-008   6.1262726489065583E-002  0.10210454414844272     
 -0.11671519100732797        0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   42 total:   42
POSCAR_STRCT atoms = 42
Too few atoms: 42 < 50. Increasing radius from 9 to 10
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/1e1cb78e-989e-4d41-82e1-36658f86370b/Al/Dir_lammps
['Al']
elements: ['Al']
counts: [42]
solid atom IDs: 1:42
liquid atom IDs: 43:84
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 = 10040.6588
Pressure trial 2: scale=1.01
Pressure = -7768.20595
Pressure trial 3: scale=1.0050000000000001
Pressure = 686.315452
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 = 42446.2082
Pressure trial 2: scale=1.0150000000000001
Pressure = 27244.029
Pressure trial 3: scale=1.0250000000000001
Pressure = 20386.1122
Pressure trial 4: scale=1.0350000000000001
Pressure = -2374.491961
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 3504.8972230180170
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 = 35603.546
Pressure trial 2: scale=1.0150000000000001
Pressure = 17836.3012
Pressure trial 3: scale=1.0250000000000001
Pressure = 3993.06634
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 3485.0221546259650
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 = 2137.03245
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 2788.3085105176247
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 = 7586.313754
Pressure trial 2: scale=1.0350000000000001
Pressure = -11935.50947
Pressure trial 3: scale=1.0300000000000002
Pressure = -3412.22673
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 = -1500.31644
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
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 = -3241.32221
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
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 = 2039.868865
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 = 5745.53479
Pressure trial 2: scale=1.0450000000000002
Pressure = -4658.437701
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=1.0450000000000002
Pressure = -10446.06996
Pressure trial 2: scale=1.0400000000000003
Pressure = -5565.660001
Pressure trial 3: scale=1.0350000000000004
Pressure = -5784.936198
Pressure trial 4: scale=1.0300000000000005
Pressure = 8722.4817
Pressure trial 5: scale=1.0325000000000004
Pressure = 3937.39071
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': 6, 'solid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 871.74423699999988 2785.8734726713078
500 1 0 1
750 1 0 1
875 2 2 4
1000 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 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=1.0250000000000001
Pressure = 2546.16824
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=1.0250000000000001
Pressure = 1850.981892
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=1.0250000000000001
Pressure = 1258.588879
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
750, 750, 4
Adaptive temp step = 100
750 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'liquid': 6, 'solid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 878.39101307118926 49.329162505592656
500 1 0 1
750 4 0 4
875 2 2 4
1000 0 4 4
 current fit
           1   878.39101307118926        49.329162505592656     
 possibilities:
 current fit
           0   878.39101307118926        49.329162505592656     
 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  -3.461152         0.125578          983.216602   19.753006            -7093.772410  0.00000467    up          7.30751570e-05      P1 (1)       liquid  liquid      liquid       7.85221179e-05   6.76281962e-05    Both original halves agree  11100         RESOLVED     0.552839    0.569995       0.591739    
1000/2  -3.471626         0.128587          1006.777231  19.591188            -6219.068972  0.00000375    up          7.87782038e-05      P1 (1)       liquid  liquid      liquid       8.87416834e-05   6.88147241e-05    Both original halves agree  11200         RESOLVED     0.528048    0.592335       0.600159    
1000/3  -3.472511         0.127191          995.846856   19.447629            -803.867028   0.00000141    up          7.89214625e-05      P1 (1)       liquid  liquid      liquid       9.06423286e-05   6.72005965e-05    Both original halves agree  11300         RESOLVED     0.507392    0.531453       0.599853    
1000/4  -3.461375         0.125423          982.006149   19.714761            -6027.374940  0.00000403    up          5.86801192e-05      P1 (1)       liquid  liquid      liquid       7.66560374e-05   4.07042011e-05    Both original halves agree  11400         RESOLVED     0.502202    0.577860       0.583157    
500/1   -3.667786         0.064156          502.313431   17.059010            -663.538669   0.00000009    up          0.00000000e+00      Fm-3m (225)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED     0.999992    0.999972       0.999870    
750/1   -3.633712         0.095167          745.114664   17.209533            6658.668842   -0.00000072   down        5.23966104e-08      Fm-3m (225)  solid   solid       solid        5.07377573e-08   5.40554635e-08    Both original halves agree  11100         RESOLVED     0.999949    0.999811       0.998715    
750/2   -3.589773         0.095528          747.937391   17.705003            1657.096657   0.00000024    up          0.00000000e+00      P-1 (2)      solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11200         RESOLVED     0.821220    0.832039       0.845834    
750/3   -3.634339         0.094041          736.294703   17.134464            9483.981950   -0.00000233   down        3.84831090e-08      Fm-3m (225)  solid   solid       solid        9.74017873e-08   0.00000000e+00    Both original halves agree  11300         RESOLVED     0.999953    0.999838       0.999364    
750/4   -3.633718         0.096886          758.571765   17.339090            1267.552810   -0.00000030   down        2.87139402e-08      Fm-3m (225)  solid   solid       solid        0.00000000e+00   1.05301447e-07    Both original halves agree  11400         RESOLVED     0.999971    0.999858       0.998995    
875/1   -3.614129         0.111816          875.470703   17.302990            10034.752380  -0.00000676   down        0.00000000e+00      Fm-3m (225)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED     0.999799    0.999591       0.998337    
875/2   -3.613880         0.110990          869.004696   17.363641            7917.481572   -0.00000161   down        8.68883074e-09      Fm-3m (225)  solid   solid       solid        6.01422438e-08   0.00000000e+00    Both original halves agree  11200         RESOLVED     0.999888    0.999639       0.998412    
875/3   -3.489415         0.110771          867.289499   19.327159            -6718.083945  0.00000523    up          7.18468696e-05      P1 (1)       liquid  liquid      liquid       8.42321803e-05   5.94615588e-05    Both original halves agree  11300         RESOLVED     0.565637    0.569272       0.574799    
875/4   -3.488562         0.110720          866.883813   19.254509            -2924.085311  0.00000350    up          5.33313998e-05      P1 (1)       liquid  liquid      liquid       5.19566241e-05   5.47061755e-05    Both original halves agree  11400         RESOLVED     0.527435    0.577651       0.567156    
======================================================================================================================================================
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'liquid': 6, 'solid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 12
MT_LMP = 878.3910130711893
STD_LMP = 49.329162505592656
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.61751337
  PBE_energy_eV_per_atom = -3.65383038
  N_solid_PBE = 6
  SEM_lammps_solid_PBE = 7.44526210e-03 eV/atom
  SEM_PBE_solid = 6.30603066e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.47625129
  PBE_energy_eV_per_atom = -3.50626052
  N_liquid_PBE = 6
  SEM_lammps_liquid_PBE = 7.11273573e-03 eV/atom
  SEM_PBE_liquid = 7.20060367e-03 eV/atom
DH_LMP_raw_PBE = 0.14126208 eV/atom
DH_LMP_PBE = 0.14126208 eV/atom
DH_PBE = 0.14756987 eV/atom
STD_DH_LMP_PBE = 1.02967440e-02 eV/atom
STD_DH_PBE = 9.57155765e-03 eV/atom
COV_DH_PBE_LMP = 9.64835074e-05 (eV/atom)^2
Cp_solid_PBE = 2.30519048e-05 eV/atom/K
Cp_liquid_PBE = 1.88311667e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 166.67 K
DH_raw_PBE = 0.14756987 eV/atom
MT_PBE = 917.61384995 K
STD_PBE = 53.63990810 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 878.3910130711893
STD_LMP = 49.329162505592656
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.61751337
  R2SCAN_energy_eV_per_atom = -6.61395856
  N_solid_R2SCAN = 6
  SEM_lammps_solid_R2SCAN = 7.44526210e-03 eV/atom
  SEM_R2SCAN_solid = 8.09763395e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.47625129
  R2SCAN_energy_eV_per_atom = -6.43588714
  N_liquid_R2SCAN = 6
  SEM_lammps_liquid_R2SCAN = 7.11273573e-03 eV/atom
  SEM_R2SCAN_liquid = 7.73585043e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.14126208 eV/atom
DH_LMP_R2SCAN = 0.14126208 eV/atom
DH_R2SCAN = 0.17807143 eV/atom
STD_DH_LMP_R2SCAN = 1.02967440e-02 eV/atom
STD_DH_R2SCAN = 1.11988864e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.13517119e-04 (eV/atom)^2
Cp_solid_R2SCAN = 2.30519048e-05 eV/atom/K
Cp_liquid_R2SCAN = 1.88311667e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 166.67 K
DH_raw_R2SCAN = 0.17807143 eV/atom
MT_R2SCAN = 1107.27760051 K
STD_R2SCAN = 64.53176507 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 1e1cb78e-989e-4d41-82e1-36658f86370b

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files