SLUSCHI Job 51ba0ae2-5c6e-4374-9c7a-1b8933456172

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.125718 ± 0.00403 eV/atom 12.13 ± 0.389 kJ/mol of atoms	0.000147996 ± 7.97e-06 eV/(atom K) 14.2794 ± 0.769 J/(mol of atoms K)
PBE	0.128278 ± 0.0039 eV/atom 12.377 ± 0.377 kJ/mol of atoms	Inherited from matched uMLIP estimate 14.2794 ± 0.769 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.125718 ± 0.00403 eV/atom 12.13 ± 0.389 kJ/mol of atoms	0.000147996 ± 7.97e-06 eV/(atom K) 14.2794 ± 0.769 J/(mol of atoms K)
R2SCAN	0.155098 ± 0.00517 eV/atom 14.9647 ± 0.498 kJ/mol of atoms	Inherited from matched uMLIP estimate 14.2794 ± 0.769 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)	14.6984 J/(mol of atoms K) 0.000152338 eV/(atom K)	14.6984 J/(mol of atoms K) 0.000152338 eV/(atom K)
uMLIP (R2SCAN sample set)	14.6984 J/(mol of atoms K) 0.000152338 eV/(atom K)	14.6984 J/(mol of atoms K) 0.000152338 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]
17.4859 ± 0.1	18.7732 ± 0.196	1.28725 ± 0.192

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/51ba0ae2-5c6e-4374-9c7a-1b8933456172/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 = 20423.8692
Pressure trial 2: scale=1.01
Pressure = -239.06105
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=1.01
Pressure = 35740.8324
Pressure trial 2: scale=1.02
Pressure = 17245.9724
Pressure trial 3: scale=1.03
Pressure = 1436.111343
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 3495.5443755140332
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=1.01
Pressure = 20080.1013
Pressure trial 2: scale=1.02
Pressure = 1966.074679
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 3482.7519964249100
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=1.02
Pressure = 12255.70008
Pressure trial 2: scale=1.03
Pressure = -2213.796748
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
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': 2, 'solid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 762.45089599999994 3496.7825878026315
500 1 0 1
750 1 0 1
875 0 1 1
1000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 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=1.02
Pressure = 3755.76257
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=1.02
Pressure = 847.86217
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=1.02
Pressure = 3594.447772
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
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=1.03
Pressure = -2518.563843
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/3, step_param=1200
Pressure trial 1: scale=1.03
Pressure = -5059.48088
Pressure trial 2: scale=1.0250000000000001
Pressure = 2067.989172
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=1.0250000000000001
Pressure = 3188.24303
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
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: 868.21712400000001 2717.5624999478937
500 1 0 1
750 4 0 4
875 1 3 4
1000 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 1000.0000000000000 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 = 5454.14125
Pressure trial 2: scale=1.04
Pressure = -8799.64348
Pressure trial 3: scale=1.0350000000000001
Pressure = -2922.294731
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 = -4677.526176
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 = -4606.149782
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
1000, 1000, 4
Adaptive temp step = 100
1000 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': 7, 'solid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 849.47178201720283 36.775093988241991
500 1 0 1
750 4 0 4
875 1 3 4
1000 0 4 4
 current fit
           1   849.47178201720283        36.775093988241991     
 possibilities:
 current fit
           0   849.47178201720283        36.775093988241991     
 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  -3.478261         0.126571          984.324482   19.481104            -5624.556878  0.00000418    up          5.56816585e-05           liquid  liquid      liquid       6.32502488e-05   4.81130683e-05    Both original halves agree  11100         RESOLVED   
1000/2  -3.485857         0.130843          1017.543432  19.378491            -6072.861095  0.00000182    up          1.14688541e-04           liquid  liquid      liquid       1.20886548e-04   1.08490534e-04    Both original halves agree  11200         RESOLVED   
1000/3  -3.482237         0.127393          990.713473   19.371731            -4077.758328  0.00000313    up          6.17735610e-05           liquid  liquid      liquid       6.01954344e-05   6.33516875e-05    Both original halves agree  11300         RESOLVED   
1000/4  -3.485763         0.129852          1009.840569  19.333603            -3745.796593  0.00000236    up          5.27413657e-05           liquid  liquid      liquid       4.01825921e-05   6.53001392e-05    Both original halves agree  11400         RESOLVED   
500/1   -3.670986         0.063078          490.544255   17.224998            -6196.058235  0.00000159    up          1.05173128e-07           solid   solid       solid        1.01690735e-07   1.08655521e-07    Both original halves agree  11100         RESOLVED   
750/1   -3.641433         0.096811          752.886625   17.301430            4599.316581   -0.00000169   down        3.97792361e-08           solid   solid       solid        6.70217119e-08   1.25367603e-08    Both original halves agree  11100         RESOLVED   
750/2   -3.634998         0.095339          741.434759   17.351708            4348.729205   -0.00001061   down        1.43479714e-07           solid   solid       solid        9.68434770e-08   1.90115950e-07    Both original halves agree  11200         RESOLVED   
750/3   -3.639021         0.094733          736.725200   17.291163            5611.030497   -0.00000170   down        4.11208833e-08           solid   solid       solid        0.00000000e+00   9.19035258e-08    Both original halves agree  11300         RESOLVED   
750/4   -3.644003         0.098451          765.638361   17.244322            5953.103055   -0.00000337   down        0.00000000e+00           solid   solid       solid        2.04975832e-08   0.00000000e+00    Both original halves agree  11400         RESOLVED   
875/1   -3.519788         0.110608          860.182007   18.567569            7681.355004   0.00000642    up          3.78051154e-05           liquid  liquid      liquid       3.65958585e-05   3.90143722e-05    Both original halves agree  11100         RESOLVED   
875/2   -3.508797         0.112913          878.107552   19.069761            -5908.045715  0.00000265    up          4.54640291e-05           liquid  liquid      liquid       5.79408581e-05   3.29872002e-05    Both original halves agree  11200         RESOLVED   
875/3   -3.609606         0.113558          883.119861   17.734442            -1369.853307  -0.00001037   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11300         RESOLVED   
875/4   -3.508729         0.110935          862.727417   18.996688            -3559.764013  0.00000520    up          4.44683147e-05           liquid  liquid      liquid       5.16049290e-05   3.73317005e-05    Both original halves agree  11400         RESOLVED   
======================================================================================================================================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 849.4717820172028
STD_LMP = 36.77509398824199
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.63669092
  PBE_energy_eV_per_atom = -3.63242699
  N_solid_PBE = 5
  SEM_lammps_solid_PBE = 3.97260519e-03 eV/atom
  SEM_PBE_solid = 3.79581159e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.51097252
  PBE_energy_eV_per_atom = -3.50414853
  N_liquid_PBE = 3
  SEM_lammps_liquid_PBE = 6.64722918e-04 eV/atom
  SEM_PBE_liquid = 9.07744309e-04 eV/atom
DH_LMP_raw_PBE = 0.12571840 eV/atom
DH_LMP_PBE = 0.12571840 eV/atom
DH_PBE = 0.12827846 eV/atom
STD_DH_LMP_PBE = 4.02783422e-03 eV/atom
STD_DH_PBE = 3.90284324e-03 eV/atom
COV_DH_PBE_LMP = 1.55837601e-05 (eV/atom)^2
Cp_solid_PBE = 1.52338333e-04 eV/atom/K
Cp_liquid_PBE = 1.52338333e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.12827846 eV/atom
MT_PBE = 866.76997011 K
STD_PBE = 37.71867639 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 849.4717820172028
STD_LMP = 36.77509398824199
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.63669092
  R2SCAN_energy_eV_per_atom = -6.59392487
  N_solid_R2SCAN = 5
  SEM_lammps_solid_R2SCAN = 3.97260519e-03 eV/atom
  SEM_R2SCAN_solid = 4.90114680e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.51097252
  R2SCAN_energy_eV_per_atom = -6.43882666
  N_liquid_R2SCAN = 3
  SEM_lammps_liquid_R2SCAN = 6.64722918e-04 eV/atom
  SEM_R2SCAN_liquid = 1.63351680e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.12571840 eV/atom
DH_LMP_R2SCAN = 0.12571840 eV/atom
DH_R2SCAN = 0.15509821 eV/atom
STD_DH_LMP_R2SCAN = 4.02783422e-03 eV/atom
STD_DH_R2SCAN = 5.16619948e-03 eV/atom
COV_DH_R2SCAN_LMP = 2.03585217e-05 (eV/atom)^2
Cp_solid_R2SCAN = 1.52338333e-04 eV/atom/K
Cp_liquid_R2SCAN = 1.52338333e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 100.00 K
DH_raw_R2SCAN = 0.15509821 eV/atom
MT_R2SCAN = 1047.98941875 K
STD_R2SCAN = 45.94393299 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 51ba0ae2-5c6e-4374-9c7a-1b8933456172

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files