SLUSCHI Job b86489c9-d632-4103-bdfe-16a12d91ad87

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.119072 ± 0.00606 eV/atom 11.4887 ± 0.585 kJ/mol of atoms	0.000112129 ± 6.73e-06 eV/(atom K) 10.8188 ± 0.65 J/(mol of atoms K)
PBE	0.11516 ± 0.00601 eV/atom 11.1112 ± 0.58 kJ/mol of atoms	Inherited from matched uMLIP estimate 10.8188 ± 0.65 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.119072 ± 0.00606 eV/atom 11.4887 ± 0.585 kJ/mol of atoms	0.000112129 ± 6.73e-06 eV/(atom K) 10.8188 ± 0.65 J/(mol of atoms K)
R2SCAN	0.134772 ± 0.00812 eV/atom 13.0035 ± 0.784 kJ/mol of atoms	Inherited from matched uMLIP estimate 10.8188 ± 0.65 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]
29.566 ± 0.387	35.2955 ± 1.1	5.72945 ± 1.17

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:
  -4.5626879999999996        6.4526120000000002       -7.9028039999999997     
  -9.1253720000000005       -6.4526120000000002       -3.9999999970063982E-006
  -4.5626879999999996        6.4526120000000002        7.9028039999999997     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.176    11.176    11.176    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
  -3.6528167390066146E-002  -7.3056371757575594E-002  -3.6528204367509441E-002
   5.1658672331042675E-002  -5.1658681901504230E-002   5.1658646184028587E-002
  -6.3268682862437184E-002   0.0000000000000000        6.3268682862437184E-002
In SUPER-cell, number of atoms:   32   32 total:   64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/b86489c9-d632-4103-bdfe-16a12d91ad87/NaCl/Dir_lammps
['Na', 'Cl']
elements: ['Na', 'Cl']
counts: [32, 32]
solid atom IDs: 1:64
liquid atom IDs: 65:128
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 = 21164.0472
Pressure trial 2: scale=1.01
Pressure = 14352.2407
Pressure trial 3: scale=1.02
Pressure = 7891.13318
Pressure trial 4: scale=1.03
Pressure = 2611.921211
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=1.03
Pressure = 22334.8451
Pressure trial 2: scale=1.04
Pressure = 17765.6033
Pressure trial 3: scale=1.05
Pressure = 13039.12617
Pressure trial 4: scale=1.06
Pressure = 9087.33498
Pressure trial 5: scale=1.07
Pressure = 7403.88106
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=1.07
Pressure = 19407.28991
Pressure trial 2: scale=1.08
Pressure = 14344.12673
Pressure trial 3: scale=1.09
Pressure = 13473.9552
Pressure trial 4: scale=1.1
Pressure = 9631.75926
Pressure trial 5: scale=1.11
Pressure = 8903.22127
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 5197.3994174168110
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=1.07
Pressure = 16754.855512
Pressure trial 2: scale=1.08
Pressure = 12782.21404
Pressure trial 3: scale=1.09
Pressure = 10271.12912
Pressure trial 4: scale=1.1
Pressure = 7847.65279
Pressure trial 5: scale=1.11
Pressure = 5781.91947
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 5212.7089968603887
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=1.11
Pressure = 161.213713
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 5238.2626390369433
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=1.07
Pressure = 6954.08255
Pressure trial 2: scale=1.08
Pressure = 3921.404741
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=1.08
Pressure = 4201.71946
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=1.08
Pressure = 4822.94697
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=1.11
Pressure = 3069.52953
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=1.11
Pressure = 1523.21836
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=1.11
Pressure = 96.035365
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: 1061.9154833853270 33.844554714045813
500 1 0 1
1000 4 0 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
 current fit
           1   1061.9154833853270        33.844554714045813     
 possibilities:
 current fit
           0   1061.9154833853270        33.844554714045813     
 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  -3.200376         0.129271          1007.959595  29.042446            -1193.053162  0.00000147    up          2.11953760e-07           solid   solid       solid        1.23704948e-07   3.00202573e-07    Both original halves agree  11100         RESOLVED   
1000/2  -3.192623         0.129217          1007.533727  29.630758            -2330.492210  -0.00000022   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11200         RESOLVED   
1000/3  -3.202559         0.128852          1004.687838  29.085160            -2916.617231  0.00000059    up          0.00000000e+00           solid   solid       solid        9.22557950e-08   0.00000000e+00    Both original halves agree  11300         RESOLVED   
1000/4  -3.212849         0.128065          998.556199   28.480221            -1557.079560  -0.00000105   down        1.49010780e-07           solid   solid       solid        0.00000000e+00   5.06938826e-07    Both original halves agree  11400         RESOLVED   
1125/1  -3.102902         0.145001          1130.606434  33.528392            2328.757137   0.00000180    up          1.05703677e-04           liquid  liquid      liquid       1.00953462e-04   9.59319361e-05    Both original halves agree  11100         RESOLVED   
1125/2  -3.097169         0.145192          1132.096235  33.677744            3060.200216   0.00000269    up          5.65892371e-05           liquid  liquid      liquid       6.59511548e-05   4.72273194e-05    Both original halves agree  11200         RESOLVED   
1125/3  -3.079632         0.145967          1138.140145  37.612456            -641.570105   0.00000169    up          9.74003117e-05           liquid  liquid      liquid       7.89018164e-05   1.15898807e-04    Both original halves agree  31300         RESOLVED   
1125/4  -3.084746         0.146507          1142.351120  36.528043            -531.886839   0.00000201    up          9.06877978e-05           liquid  liquid      liquid       1.13929350e-04   6.74462459e-05    Both original halves agree  21400         RESOLVED   
1250/1  -3.084391         0.159705          1245.258630  34.130974            2688.798444   0.00000244    up          1.38617687e-04           liquid  liquid      liquid       1.35510109e-04   1.25832834e-04    Both original halves agree  11100         RESOLVED   
1500/1  -3.049252         0.193622          1509.719640  34.872736            3958.622860   0.00000273    up          1.48186341e-04           liquid  liquid      liquid       1.10403868e-04   1.85968814e-04    Both original halves agree  11100         RESOLVED   
500/1   -3.316586         0.063844          497.809032   24.970298            -342.426664   -0.00000010   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   0.00000000e+00    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 /projects/bhin/hqj/sluschi_auto/b86489c9-d632-4103-bdfe-16a12d91ad87/NaCl/Dir_lammps/cost_table.out
Collected 38 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 11
Total log files (incl. subruns)  = 38
Total wall time                 = 3:09:55
Total seconds                  = 11395
Total GPU hours                = 3.17
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 1061.915483385327
STD_LMP = 33.84455471404581
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.20467152
  PBE_energy_eV_per_atom = -3.20566564
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 4.78703291e-03 eV/atom
  SEM_PBE_solid = 4.95906387e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.08559977
  PBE_energy_eV_per_atom = -3.09050569
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 3.71446632e-03 eV/atom
  SEM_PBE_liquid = 3.39446391e-03 eV/atom
DH_LMP_raw_PBE = 0.11907176 eV/atom
DH_LMP_PBE = 0.11907176 eV/atom
DH_PBE = 0.11515994 eV/atom
STD_DH_LMP_PBE = 6.05912074e-03 eV/atom
STD_DH_PBE = 6.00955071e-03 eV/atom
COV_DH_PBE_LMP = 3.63083393e-05 (eV/atom)^2
DH_raw_PBE = 0.11515994 eV/atom
MT_PBE = 1027.02881824 K
STD_PBE = 33.00370135 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 1061.915483385327
STD_LMP = 33.84455471404581
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.20467152
  R2SCAN_energy_eV_per_atom = -6.66176890
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 4.78703291e-03 eV/atom
  SEM_R2SCAN_solid = 5.80395118e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.08559977
  R2SCAN_energy_eV_per_atom = -6.52699731
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 3.71446632e-03 eV/atom
  SEM_R2SCAN_liquid = 5.68478955e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.11907176 eV/atom
DH_LMP_R2SCAN = 0.11907176 eV/atom
DH_R2SCAN = 0.13477159 eV/atom
STD_DH_LMP_R2SCAN = 6.05912074e-03 eV/atom
STD_DH_R2SCAN = 8.12420344e-03 eV/atom
COV_DH_R2SCAN_LMP = 4.86965841e-05 (eV/atom)^2
DH_raw_R2SCAN = 0.13477159 eV/atom
MT_R2SCAN = 1201.93102908 K
STD_R2SCAN = 41.11172669 K
=== DFT corrections end ===

Submitted POSCAR

Na1 Cl1
1.0
   3.4220150000000000    0.0000000000000000    1.9757019999999992
   1.1406710000000000    3.2263060000000001    1.9757019999999992
   0.0000000000000000    0.0000000000000000    3.9514019999999999
Na Cl
1 1
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Na
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Cl

Returned Output Files

No output files have been received yet.

Job b86489c9-d632-4103-bdfe-16a12d91ad87

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files