SLUSCHI Job 711750b1-5e91-43b3-b947-29a86444b559

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.0302549 ± 0.00702 eV/atom 2.91915 ± 0.678 kJ/mol of atoms	4.83991e-05 ± 1.17e-05 eV/(atom K) 4.6698 ± 1.13 J/(mol of atoms K)
PBE	0.0323497 ± 0.00708 eV/atom 3.12127 ± 0.683 kJ/mol of atoms	Inherited from matched uMLIP estimate 4.6698 ± 1.13 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.0302549 ± 0.00702 eV/atom 2.91915 ± 0.678 kJ/mol of atoms	4.83991e-05 ± 1.17e-05 eV/(atom K) 4.6698 ± 1.13 J/(mol of atoms K)
R2SCAN	0.036274 ± 0.00822 eV/atom 3.49991 ± 0.793 kJ/mol of atoms	Inherited from matched uMLIP estimate 4.6698 ± 1.13 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)	25.4988 J/(mol of atoms K) 0.000264277 eV/(atom K)	25.4988 J/(mol of atoms K) 0.000264277 eV/(atom K)
uMLIP (R2SCAN sample set)	25.4988 J/(mol of atoms K) 0.000264277 eV/(atom K)	25.4988 J/(mol of atoms K) 0.000264277 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]
29.0646 ± 0.592	30.0944 ± 0.688	1.02978 ± 0.893

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:
   10.768238320002000       -2.6920595800010001        2.6920595800010001     
  -2.6920595800010001       -10.768238320003000        2.6920595800000000     
   2.6920595800010001       -5.3841191600009992       -8.0761787400019998     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.421    11.421    10.073    75.406    79.107    86.815
In UNIT-cell, number of atoms:    4   12   16 total:    32
Inverse Matrix is:
   8.1257488365079039E-002  -2.9020531558960182E-002   1.7412318935378701E-002
  -1.1608212623585797E-002  -7.5453382053286139E-002  -2.9020531558951564E-002
   3.4824637870753086E-002   4.0628744182533046E-002  -9.8669807300453438E-002
In SUPER-cell, number of atoms:    8   24   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/711750b1-5e91-43b3-b947-29a86444b559/K4Li12Cl16/Dir_lammps
['K', 'Li', 'Cl']
elements: ['K', 'Li', 'Cl']
counts: [8, 24, 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 = 37381.8145
Pressure trial 2: scale=1.01
Pressure = 28482.3704
Pressure trial 3: scale=1.02
Pressure = 24881.1276
Pressure trial 4: scale=1.03
Pressure = 19814.7783
Pressure trial 5: scale=1.04
Pressure = 13616.18569
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 = 27208.0494
Pressure trial 2: scale=1.05
Pressure = 22502.7529
Pressure trial 3: scale=1.06
Pressure = 17008.67195
Pressure trial 4: scale=1.07
Pressure = 14553.843998
Pressure trial 5: scale=1.08
Pressure = 11610.65692
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 3503.0653862800668
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 = 22349.3976
Pressure trial 2: scale=1.05
Pressure = 16305.99816
Pressure trial 3: scale=1.06
Pressure = 11801.73394
Pressure trial 4: scale=1.07
Pressure = 9422.15574
Pressure trial 5: scale=1.08
Pressure = 6731.09599
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
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': 2, 'solid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 511.99808600000000 3504.6762612391922
500 1 0 1
750 0 1 1
1000 0 1 1
=== Find next job to run ===
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 = 4441.636356
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
625 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': 3, 'solid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 504.45336472499997 2171.3763634530492
500 1 0 1
625 0 1 1
750 0 1 1
1000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 500/2, step_param=1100
Pressure trial 1: scale=1.04
Pressure = 13248.01036
Pressure trial 2: scale=1.05
Pressure = 10175.76625
Pressure trial 3: scale=1.06
Pressure = 6877.11112
Pressure trial 4: scale=1.07
Pressure = 4835.35747
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 500/3, step_param=1200
Pressure trial 1: scale=1.07
Pressure = 5847.798445
Pressure trial 2: scale=1.08
Pressure = 856.805599
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 500/4, step_param=1300
Pressure trial 1: scale=1.08
Pressure = 1771.182292
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
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 = 4890.33815
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
625 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 625/3, step_param=1200
Pressure trial 1: scale=1.08
Pressure = 6144.56244
Pressure trial 2: scale=1.09
Pressure = 4807.452
Production: at most 8 blocks of 10000 steps, including the first
Unresolved at the 8-block limit; excluded from solid/liquid counts
Completed! Phase: unresolved
FIT NOW: 625/3 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 9 trajectories
Wrote phase_pred.csv: {'liquid': 3, 'solid': 5, 'unresolved': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 622.44031886599998 2185.9633794763463
500 4 0 4
625 1.5 1.5 3
750 0 1 1
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
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
625, 625, 4
Adaptive temp step = 100
625 K: 3/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 625/4, step_param=1300
Pressure trial 1: scale=1.09
Pressure = 2455.13757
Production: at most 8 blocks of 10000 steps, including the first
Unresolved at the 8-block limit; excluded from solid/liquid counts
Completed! Phase: unresolved
FIT NOW: 625/4 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 10 trajectories
Wrote phase_pred.csv: {'liquid': 3, 'solid': 5, 'unresolved': 2}
Wrote jobs_results.out (weighted counts); 2 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 627.40032286750011 2078.5993950999118
500 4 0 4
625 2 2 4
750 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 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=1.08
Pressure = 7424.67472
Pressure trial 2: scale=1.09
Pressure = 3329.456626
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=1.09
Pressure = 5111.85315
Pressure trial 2: scale=1.1
Pressure = 2557.31723
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=1.1
Pressure = 3781.778605
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
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': 5, 'unresolved': 2}
Wrote jobs_results.out (weighted counts); 2 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 625.11350682536204 40.610949140217443
500 4 0 4
625 2 2 4
750 0 4 4
1000 0 1 1
 current fit
           1   625.11350682536204        40.610949140217443     
 possibilities:
 current fit
           0   625.11350682536204        40.610949140217443     
 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  -3.409487         0.124075          967.442585  29.914974            3234.455999   0.00000286    up          6.85922955e-05      P1 (1)  liquid      liquid      liquid       8.45871962e-05   4.32447355e-05    Both original halves agree                        11100         RESOLVED       
500/1   -3.502918         0.064389          502.059000  28.303987            -289.728173   0.00000008    up          7.03687760e-07      P1 (1)  solid       solid       solid        0.00000000e+00   2.02040304e-06    Both original halves agree                        31100         RESOLVED       
500/2   -3.508811         0.064032          499.272732  27.260780            794.347046    -0.00000038   down        0.00000000e+00      P1 (1)  solid       solid       solid        0.00000000e+00   1.02531103e-06    Both original halves agree                        31200         RESOLVED       
500/3   -3.509104         0.063860          497.932761  27.966169            430.884339    0.00000037    up          8.41206163e-07      P1 (1)  solid       solid       solid        0.00000000e+00   4.20222756e-07    Both original halves agree                        11300         RESOLVED       
500/4   -3.511167         0.064432          502.394293  27.791701            81.717142     -0.00000010   down        1.35541700e-06      P1 (1)  solid       solid       solid        8.90628474e-07   1.82020553e-06    Both original halves agree                        41400         RESOLVED       
625/1   -3.478399         0.079291          618.248567  29.150450            -1178.113408  0.00000167    up          2.60722663e-05      P1 (1)  liquid      liquid      liquid       2.74007151e-05   2.36208537e-05    Both original halves agree                        11100         RESOLVED       
625/2   -3.479240         0.079544          620.222649  29.063505            218.088976    0.00000198    up          1.49599006e-06      P1 (1)  solid       solid       solid        9.89750090e-07   2.00223004e-06    Both original halves agree                        11200         RESOLVED       
625/3   -3.480286         0.081118          632.495721  28.399765            407.407731    -0.00000002   down        1.74165912e-05      P1 (1)  unresolved  liquid      unresolved   1.83364423e-05   1.26462626e-05    Motion lies between the solid and liquid cutoffs  81300         CONTINUE +10000
625/4   -3.477898         0.080110          624.638640  29.539355            -463.582741   0.00000002    up          1.51177211e-05      P1 (1)  unresolved  unresolved  unresolved   1.58061252e-05   1.44191216e-05    Motion lies between the solid and liquid cutoffs  81400         CONTINUE +10000
750/1   -3.451939         0.095616          745.544678  29.795345            953.525035    0.00000162    up          3.78184589e-05      P1 (1)  liquid      liquid      liquid       4.69176209e-05   2.87192968e-05    Both original halves agree                        11100         RESOLVED       
750/2   -3.443033         0.094856          739.614258  31.389116            -288.613265   0.00000122    up          3.44943666e-05      P1 (1)  liquid      liquid      liquid       4.75393119e-05   2.14494213e-05    Both original halves agree                        21200         RESOLVED       
750/3   -3.453887         0.095511          744.723915  29.686217            -155.620245   0.00000081    up          3.19736275e-05      P1 (1)  liquid      liquid      liquid       1.93444603e-05   2.77349410e-05    Both original halves agree                        11300         RESOLVED       
750/4   -3.441356         0.095274          742.873473  31.312510            -1266.546693  0.00000124    up          3.32220308e-05      P1 (1)  liquid      liquid      liquid       4.07286104e-05   2.57154511e-05    Both original halves agree                        21400         RESOLVED       
======================================================================================================================================================
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'liquid': 6, 'solid': 5, 'unresolved': 2}
Wrote jobs_results.out (weighted counts); 2 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/711750b1-5e91-43b3-b947-29a86444b559/K4Li12Cl16/Dir_lammps/cost_table.out
Collected 45 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 45
Total wall time                 = 2:48:22
Total seconds                  = 10102
Total GPU hours                = 2.81
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 625.113506825362
STD_LMP = 40.61094914021744
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.50319042
  PBE_energy_eV_per_atom = -3.50386174
  N_solid_PBE = 5
  SEM_lammps_solid_PBE = 6.62774186e-03 eV/atom
  SEM_PBE_solid = 6.91793862e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.47293552
  PBE_energy_eV_per_atom = -3.47151204
  N_liquid_PBE = 3
  SEM_lammps_liquid_PBE = 2.32784081e-03 eV/atom
  SEM_PBE_liquid = 1.51414566e-03 eV/atom
DH_LMP_raw_PBE = 0.03025490 eV/atom
DH_LMP_PBE = 0.03025490 eV/atom
DH_PBE = 0.03234970 eV/atom
STD_DH_LMP_PBE = 7.02465693e-03 eV/atom
STD_DH_PBE = 7.08170261e-03 eV/atom
COV_DH_PBE_LMP = 4.92531542e-05 (eV/atom)^2
Cp_solid_PBE = 2.64276875e-04 eV/atom/K
Cp_liquid_PBE = 2.64276875e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.03234970 eV/atom
MT_PBE = 668.39541573 K
STD_PBE = 49.13897621 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 625.113506825362
STD_LMP = 40.61094914021744
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.50319042
  R2SCAN_energy_eV_per_atom = -6.62388529
  N_solid_R2SCAN = 5
  SEM_lammps_solid_R2SCAN = 6.62774186e-03 eV/atom
  SEM_R2SCAN_solid = 7.99004760e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.47293552
  R2SCAN_energy_eV_per_atom = -6.58761133
  N_liquid_R2SCAN = 3
  SEM_lammps_liquid_R2SCAN = 2.32784081e-03 eV/atom
  SEM_R2SCAN_liquid = 1.90991215e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.03025490 eV/atom
DH_LMP_R2SCAN = 0.03025490 eV/atom
DH_R2SCAN = 0.03627397 eV/atom
STD_DH_LMP_R2SCAN = 7.02465693e-03 eV/atom
STD_DH_R2SCAN = 8.21514608e-03 eV/atom
COV_DH_R2SCAN_LMP = 5.68905524e-05 (eV/atom)^2
Cp_solid_R2SCAN = 2.64276875e-04 eV/atom/K
Cp_liquid_R2SCAN = 2.64276875e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 100.00 K
DH_raw_R2SCAN = 0.03627397 eV/atom
MT_R2SCAN = 749.47681769 K
STD_R2SCAN = 56.80165707 K
=== DFT corrections end ===

Submitted POSCAR

KLi3Cl4 ATAT rocksalt SQS; K/Li cations, full Cl
1.0
2.692059580001 2.692059580001 -5.384119160001
0.000000000000 -8.076178740002 -2.692059580001
-10.768238320002 2.692059580001 -2.692059580001
K Li Cl
4 12 16
Direct
0.000000000000 0.750000000000 0.250000000000
0.250000000000 0.187500000000 0.312500000000
0.250000000000 0.937500000000 0.562500000000
0.000000000000 0.500000000000 0.500000000000
0.750000000000 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
0.125000000000 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 711750b1-5e91-43b3-b947-29a86444b559

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files