SLUSCHI Job 987dd5c7-b836-4d3c-a38f-483bfd004b95

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.0501006 ± 0.00594 eV/atom 4.83398 ± 0.573 kJ/mol of atoms	6.91433e-05 ± 8.79e-06 eV/(atom K) 6.67131 ± 0.848 J/(mol of atoms K)
PBE	0.0493365 ± 0.00569 eV/atom 4.76025 ± 0.549 kJ/mol of atoms	Inherited from matched uMLIP estimate 6.67131 ± 0.848 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.0501006 ± 0.00594 eV/atom 4.83398 ± 0.573 kJ/mol of atoms	6.91433e-05 ± 8.79e-06 eV/(atom K) 6.67131 ± 0.848 J/(mol of atoms K)
R2SCAN	0.0564497 ± 0.00712 eV/atom 5.44657 ± 0.687 kJ/mol of atoms	Inherited from matched uMLIP estimate 6.67131 ± 0.848 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)	14.0012 J/(mol of atoms K) 0.000145112 eV/(atom K)	14.0012 J/(mol of atoms K) 0.000145112 eV/(atom K)
uMLIP (R2SCAN sample set)	14.0012 J/(mol of atoms K) 0.000145112 eV/(atom K)	14.0012 J/(mol of atoms K) 0.000145112 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:
   11.967736240007000       -2.9919340600019999        2.9919340600019999     
   2.9919340600019999       -5.9838681200029988       -8.9758021800049992     
   2.9919340600019999        11.967736240007000       -2.9919340600009998     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.694    11.195    12.694   104.595    93.185    79.107
In UNIT-cell, number of atoms:   12    4   16 total:    32
Inverse Matrix is:
   7.3113242341933671E-002   1.5667123358989534E-002   2.6111872264979061E-002
  -1.0444748905993022E-002  -2.6111872264973822E-002   6.7890867888942413E-002
   3.1334246717975571E-002  -8.8780365700926706E-002  -3.6556621170965101E-002
In SUPER-cell, number of atoms:   24    8   32 total:   64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/987dd5c7-b836-4d3c-a38f-483bfd004b95/K12Li4Cl16/Dir_lammps
['K', 'Li', 'Cl']
elements: ['K', 'Li', 'Cl']
counts: [24, 8, 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 = 23808.2237
Pressure trial 2: scale=1.01
Pressure = 18389.1014
Pressure trial 3: scale=1.02
Pressure = 13911.43636
Pressure trial 4: scale=1.03
Pressure = 10300.99294
Pressure trial 5: scale=1.04
Pressure = 6488.269573
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=1.04
Pressure = 16328.49077
Pressure trial 2: scale=1.05
Pressure = 13334.03121
Pressure trial 3: scale=1.06
Pressure = 9820.827988
Pressure trial 4: scale=1.07
Pressure = 7097.45609
Pressure trial 5: scale=1.08
Pressure = 4096.80484
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 3484.5624406582820
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=1.04
Pressure = 9751.69001
Pressure trial 2: scale=1.05
Pressure = 8019.840443
Pressure trial 3: scale=1.06
Pressure = 5028.96994
Pressure trial 4: scale=1.07
Pressure = 4369.018672
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 3483.8532638803504
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=1.07
Pressure = 5588.20171
Pressure trial 2: scale=1.08
Pressure = 4018.54007
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 3492.7266658110352
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=1.07
Pressure = 3592.22668
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
750 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/3, step_param=1200
Pressure trial 1: scale=1.07
Pressure = 4247.46829
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
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 = 5434.24239
Pressure trial 2: scale=1.08
Pressure = 2625.8558
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
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=1.08
Pressure = 4193.425748
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=1.08
Pressure = 4796.16551
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=1.08
Pressure = 3170.00325
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': 8, 'solid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 749.62853755200001 2084.6535149961796
500 1 0 1
750 1 3 4
875 0 4 4
1000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 625.00000000000000 K
next job: 1 MD duplicate(s) at 625.00000000000000 K
625, 625, 1
Adaptive temp step = 100
625 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 625/1, step_param=1000
Pressure trial 1: scale=1.08
Pressure = -721.58572
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
625 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
625, 625, 1
Adaptive temp step = 100
625 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 11 trajectories
Wrote phase_pred.csv: {'liquid': 8, 'solid': 3}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 614.03240563247005 194.19453444527102
500 1 0 1
625 1 0 1
750 1 3 4
875 0 4 4
1000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
625, 625, 4
Adaptive temp step = 100
625 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 625/2, step_param=1100
Pressure trial 1: scale=1.08
Pressure = -322.200774
Production: at most 8 blocks of 10000 steps, including the first
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 724.5917161317049
STD_LMP = 33.296109569426015
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.34808836
  PBE_energy_eV_per_atom = -3.32799354
  N_solid_PBE = 5
  SEM_lammps_solid_PBE = 4.52850072e-03 eV/atom
  SEM_PBE_solid = 4.48920746e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.29798771
  PBE_energy_eV_per_atom = -3.27865706
  N_liquid_PBE = 3
  SEM_lammps_liquid_PBE = 3.83696863e-03 eV/atom
  SEM_PBE_liquid = 3.48820267e-03 eV/atom
DH_LMP_raw_PBE = 0.05010065 eV/atom
DH_LMP_PBE = 0.05010065 eV/atom
DH_PBE = 0.04933647 eV/atom
STD_DH_LMP_PBE = 5.93545676e-03 eV/atom
STD_DH_PBE = 5.68511578e-03 eV/atom
COV_DH_PBE_LMP = 3.34652853e-05 (eV/atom)^2
Cp_solid_PBE = 1.45111719e-04 eV/atom/K
Cp_liquid_PBE = 1.45111719e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.04933647 eV/atom
MT_PBE = 713.53961279 K
STD_PBE = 34.57066763 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 724.5917161317049
STD_LMP = 33.296109569426015
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.34808836
  R2SCAN_energy_eV_per_atom = -7.57903606
  N_solid_R2SCAN = 5
  SEM_lammps_solid_R2SCAN = 4.52850072e-03 eV/atom
  SEM_R2SCAN_solid = 5.26862707e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.29798771
  R2SCAN_energy_eV_per_atom = -7.52258639
  N_liquid_R2SCAN = 3
  SEM_lammps_liquid_R2SCAN = 3.83696863e-03 eV/atom
  SEM_R2SCAN_liquid = 4.78673096e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.05010065 eV/atom
DH_LMP_R2SCAN = 0.05010065 eV/atom
DH_R2SCAN = 0.05644967 eV/atom
STD_DH_LMP_R2SCAN = 5.93545676e-03 eV/atom
STD_DH_R2SCAN = 7.11837232e-03 eV/atom
COV_DH_R2SCAN_LMP = 4.20939448e-05 (eV/atom)^2
Cp_solid_R2SCAN = 1.45111719e-04 eV/atom/K
Cp_liquid_R2SCAN = 1.45111719e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 100.00 K
DH_raw_R2SCAN = 0.05644967 eV/atom
MT_R2SCAN = 816.41579196 K
STD_R2SCAN = 38.98919772 K
=== DFT corrections end ===

Submitted POSCAR

K3LiCl4 ATAT rocksalt SQS; K/Li cations, full Cl
1.0
2.991934060002 2.991934060002 -5.983868120003
0.000000000000 -8.975802180005 -2.991934060002
-11.967736240007 2.991934060002 -2.991934060002
K Li Cl
12 4 16
Direct
0.750000000000 0.312500000000 0.187500000000
0.000000000000 0.000000000000 0.000000000000
0.750000000000 0.562500000000 0.937500000000
0.750000000000 0.812500000000 0.687500000000
0.500000000000 0.625000000000 0.375000000000
0.500000000000 0.875000000000 0.125000000000
0.250000000000 0.437500000000 0.062500000000
0.250000000000 0.687500000000 0.812500000000
0.000000000000 0.250000000000 0.750000000000
0.750000000000 0.062500000000 0.437500000000
0.500000000000 0.125000000000 0.875000000000
0.500000000000 0.375000000000 0.625000000000
0.000000000000 0.750000000000 0.250000000000
0.250000000000 0.187500000000 0.312500000000
0.250000000000 0.937500000000 0.562500000000
0.000000000000 0.500000000000 0.500000000000
0.125000000000 0.218750000000 0.531250000000
0.875000000000 0.781250000000 0.468750000000
0.125000000000 0.468750000000 0.281250000000
0.875000000000 0.031250000000 0.218750000000
0.875000000000 0.281250000000 0.968750000000
0.625000000000 0.093750000000 0.656250000000
0.375000000000 0.656250000000 0.593750000000
0.625000000000 0.343750000000 0.406250000000
0.375000000000 0.906250000000 0.343750000000
0.375000000000 0.156250000000 0.093750000000
0.125000000000 0.718750000000 0.031250000000
0.375000000000 0.406250000000 0.843750000000
0.125000000000 0.968750000000 0.781250000000
0.875000000000 0.531250000000 0.718750000000
0.625000000000 0.593750000000 0.156250000000
0.625000000000 0.843750000000 0.906250000000

Returned Output Files

No output files have been received yet.

Job 987dd5c7-b836-4d3c-a38f-483bfd004b95

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files