SLUSCHI Job 63ae8d8c-3efe-4d50-accf-ba240eb41696

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.0767351 ± 0.00458 eV/atom 7.40381 ± 0.442 kJ/mol of atoms	9.45036e-05 ± 6.91e-06 eV/(atom K) 9.11821 ± 0.666 J/(mol of atoms K)
PBE	0.0752525 ± 0.00487 eV/atom 7.26077 ± 0.47 kJ/mol of atoms	Inherited from matched uMLIP estimate 9.11821 ± 0.666 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.0767351 ± 0.00458 eV/atom 7.40381 ± 0.442 kJ/mol of atoms	9.45036e-05 ± 6.91e-06 eV/(atom K) 9.11821 ± 0.666 J/(mol of atoms K)
R2SCAN	0.102454 ± 0.0056 eV/atom 9.88532 ± 0.54 kJ/mol of atoms	Inherited from matched uMLIP estimate 9.11821 ± 0.666 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]
20.7724 ± 0.253	26.9928 ± 1.18	6.2204 ± 1.31

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:
   0.0000000000000000        0.0000000000000000        10.168489360000001     
   5.0842446800000003        10.168489360000001        0.0000000000000000     
  -10.168489360000001        5.0842446800000003        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.168    11.369    11.369    90.000    90.000    90.000
In UNIT-cell, number of atoms:    4    4 total:     8
Inverse Matrix is:
   0.0000000000000000        3.9337209868506959E-002  -7.8674419737013918E-002
  -0.0000000000000000        7.8674419737013918E-002   3.9337209868506959E-002
   9.8343024671267390E-002  -0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   40   40 total:   80
POSCAR_STRCT atoms = 80
Accepted radius = 11 with 80 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/63ae8d8c-3efe-4d50-accf-ba240eb41696/Li4Cl4/Dir_lammps
['Li', 'Cl']
elements: ['Li', 'Cl']
counts: [40, 40]
solid atom IDs: 1:80
liquid atom IDs: 81:160
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 = 25706.9906
Pressure trial 2: scale=1.01
Pressure = 17827.8936
Pressure trial 3: scale=1.02
Pressure = 9901.92396
Pressure trial 4: scale=1.03
Pressure = 3754.820214
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 = 31240.7438
Pressure trial 2: scale=1.04
Pressure = 25502.8233
Pressure trial 3: scale=1.05
Pressure = 19689.43542
Pressure trial 4: scale=1.06
Pressure = 17148.498164
Pressure trial 5: scale=1.07
Pressure = 10681.10008
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 3503.9048939900490
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=1.03
Pressure = 13086.8706
Pressure trial 2: scale=1.04
Pressure = 6573.077767
Pressure trial 3: scale=1.05
Pressure = 8271.9591
Pressure trial 4: scale=1.06
Pressure = 4318.034142
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 3498.2614893341370
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=1.06
Pressure = 13036.27876
Pressure trial 2: scale=1.07
Pressure = 8945.90319
Pressure trial 3: scale=1.08
Pressure = 9085.96093
Pressure trial 4: scale=1.09
Pressure = 6716.00519
Pressure trial 5: scale=1.1
Pressure = 3114.19292
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 3487.9165063220516
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=1.06
Pressure = 2291.00514
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=1.06
Pressure = 7241.96901
Pressure trial 2: scale=1.07
Pressure = 1960.970026
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=1.07
Pressure = -2966.530235
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=1.1
Pressure = 3049.34646
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=1.1
Pressure = 2913.40823
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=1.1
Pressure = 2795.39557
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': 5, 'solid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 811.98093033771192 34.222691198453980
500 1 0 1
750 4 0 4
875 0 4 4
1000 0 1 1
 current fit
           1   811.98093033771192        34.222691198453980     
 possibilities:
 current fit
           0   811.98093033771192        34.222691198453980     
 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  -3.484645         0.130401          1015.170377  23.786663            6574.362683   0.00000452    up          6.37141466e-05      P1 (1)  liquid  liquid      liquid       5.07174230e-05   7.67108701e-05    Both original halves agree  11100         RESOLVED   
500/1   -3.616552         0.064380          501.199152   18.797735            -1037.804478  0.00000015    up          0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
750/1   -3.563461         0.096304          749.725058   20.483756            -2535.545915  -0.00000048   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
750/2   -3.561812         0.097048          755.514236   20.510446            -1171.063339  -0.00000004   down        1.12587078e-07      P1 (1)  solid   solid       solid        0.00000000e+00   3.71879368e-07    Both original halves agree  11200         RESOLVED   
750/3   -3.569398         0.096452          750.874940   20.093033            -25.526546    -0.00000176   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11300         RESOLVED   
750/4   -3.562042         0.095636          744.522895   20.433262            -705.365452   -0.00000169   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11400         RESOLVED   
875/1   -3.492490         0.111614          868.914434   25.497595            2336.109891   0.00000221    up          4.72827651e-05      P1 (1)  liquid  liquid      liquid       3.80527391e-05   5.65127911e-05    Both original halves agree  11100         RESOLVED   
875/2   -3.493753         0.110723          861.978100   25.250978            2376.589119   0.00000136    up          6.22231711e-05      P1 (1)  liquid  liquid      liquid       7.28090629e-05   5.16372792e-05    Both original halves agree  11200         RESOLVED   
875/3   -3.485733         0.114066          887.999455   27.613692            920.011464    0.00000097    up          5.35009752e-05      P1 (1)  liquid  liquid      liquid       5.49212294e-05   4.86701516e-05    Both original halves agree  21300         RESOLVED   
875/4   -3.489810         0.111745          869.934096   25.310575            1601.300188   0.00000356    up          6.01531494e-05      P1 (1)  liquid  liquid      liquid       7.38297330e-05   4.64765657e-05    Both original halves agree  11400         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 10 trajectories
Wrote phase_pred.csv: {'liquid': 5, 'solid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/63ae8d8c-3efe-4d50-accf-ba240eb41696/Li4Cl4/Dir_lammps/cost_table.out
Collected 35 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 10
Total log files (incl. subruns)  = 35
Total wall time                 = 1:11:08
Total seconds                  = 4268
Total GPU hours                = 1.19
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 811.9809303377119
STD_LMP = 34.22269119845398
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.56442106
  PBE_energy_eV_per_atom = -3.56972482
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 2.69439506e-03 eV/atom
  SEM_PBE_solid = 2.40755883e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.48768597
  PBE_energy_eV_per_atom = -3.49447229
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 3.70553319e-03 eV/atom
  SEM_PBE_liquid = 4.23714722e-03 eV/atom
DH_LMP_raw_PBE = 0.07673509 eV/atom
DH_LMP_PBE = 0.07673509 eV/atom
DH_PBE = 0.07525253 eV/atom
STD_DH_LMP_PBE = 4.58156534e-03 eV/atom
STD_DH_PBE = 4.87337215e-03 eV/atom
COV_DH_PBE_LMP = 2.16866417e-05 (eV/atom)^2
DH_raw_PBE = 0.07525253 eV/atom
MT_PBE = 796.29301743 K
STD_PBE = 35.82386745 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 811.9809303377119
STD_LMP = 34.22269119845398
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.56442106
  R2SCAN_energy_eV_per_atom = -6.14194936
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 2.69439506e-03 eV/atom
  SEM_R2SCAN_solid = 2.90883126e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.48768597
  R2SCAN_energy_eV_per_atom = -6.03949521
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 3.70553319e-03 eV/atom
  SEM_R2SCAN_liquid = 4.78159464e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.07673509 eV/atom
DH_LMP_R2SCAN = 0.07673509 eV/atom
DH_R2SCAN = 0.10245415 eV/atom
STD_DH_LMP_R2SCAN = 4.58156534e-03 eV/atom
STD_DH_R2SCAN = 5.59686936e-03 eV/atom
COV_DH_R2SCAN_LMP = 2.53155460e-05 (eV/atom)^2
DH_raw_R2SCAN = 0.10245415 eV/atom
MT_R2SCAN = 1084.13001605 K
STD_R2SCAN = 47.07330593 K
=== DFT corrections end ===

Submitted POSCAR

LiCl rocksalt Fm-3m; lattice from mp-aaaabhwz
1.0
5.084244680000 0 0
0 5.084244680000 0
0 0 5.084244680000
Li Cl
4 4
Direct
0 0 0
0 0.5 0.5
0.5 0 0.5
0.5 0.5 0
0.5 0 0
0.5 0.5 0.5
0.0 0 0.5
0.0 0.5 0

Returned Output Files

No output files have been received yet.

Job 63ae8d8c-3efe-4d50-accf-ba240eb41696

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files