SLUSCHI Job ee0d1aaa-3892-4ee0-952d-1a340cd53443

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.0374152 ± 0.00203 eV/atom 3.61002 ± 0.196 kJ/mol of atoms	6.66177e-05 ± 5.42e-06 eV/(atom K) 6.42763 ± 0.523 J/(mol of atoms K)
PBE	0.0377914 ± 0.00179 eV/atom 3.64631 ± 0.172 kJ/mol of atoms	Inherited from matched uMLIP estimate 6.42763 ± 0.523 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.0374152 ± 0.00203 eV/atom 3.61002 ± 0.196 kJ/mol of atoms	6.66177e-05 ± 5.42e-06 eV/(atom K) 6.42763 ± 0.523 J/(mol of atoms K)
R2SCAN	0.0438346 ± 0.00235 eV/atom 4.2294 ± 0.227 kJ/mol of atoms	Inherited from matched uMLIP estimate 6.42763 ± 0.523 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]
—	—	—

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:
  -8.5259904600029994       -8.5259904600029994        0.0000000000000000     
  -2.8419968200010000        2.8419968200010000        11.367987280004000     
  -11.367987280004000        11.367987280004000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.058    12.058    16.077    70.529    90.000    90.000
In UNIT-cell, number of atoms:    8    8   16 total:    32
Inverse Matrix is:
  -5.8644212932865994E-002   0.0000000000000000       -4.3983159699649499E-002
  -5.8644212932865994E-002   0.0000000000000000        4.3983159699649499E-002
   0.0000000000000000        8.7966319399298998E-002  -2.1991579849824749E-002
In SUPER-cell, number of atoms:   24   24   48 total:   96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/ee0d1aaa-3892-4ee0-952d-1a340cd53443/K8Li8Cl16/Dir_lammps
['K', 'Li', 'Cl']
elements: ['K', 'Li', 'Cl']
counts: [24, 24, 48]
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 = 29784.5516
Pressure trial 2: scale=1.01
Pressure = 24546.3273
Pressure trial 3: scale=1.02
Pressure = 19017.7657
Pressure trial 4: scale=1.03
Pressure = 14154.89719
Pressure trial 5: scale=1.04
Pressure = 10035.23816
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 = 19749.404
Pressure trial 2: scale=1.05
Pressure = 17931.42942
Pressure trial 3: scale=1.06
Pressure = 12699.980126
Pressure trial 4: scale=1.07
Pressure = 10686.78707
Pressure trial 5: scale=1.08
Pressure = 6270.13079
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 3497.3161810891615
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 = 16500.80931
Pressure trial 2: scale=1.05
Pressure = 12266.05833
Pressure trial 3: scale=1.06
Pressure = 9759.01094
Pressure trial 4: scale=1.07
Pressure = 5860.72806
Pressure trial 5: scale=1.08
Pressure = 4631.3728
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 3510.7640418509918
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 = 2100.465972
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 2172.4556122069389
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 = 10786.66005
Pressure trial 2: scale=1.05
Pressure = 7486.01859
Pressure trial 3: scale=1.06
Pressure = 5031.89171
Pressure trial 4: scale=1.07
Pressure = 2054.47058
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 = 2222.15466
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=1.07
Pressure = 2192.32338
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 = 2219.468308
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: 625/2 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 8 trajectories
Wrote phase_pred.csv: {'liquid': 3, 'solid': 4, '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: 623.63880854800004 2072.4008709509244
500 4 0 4
625 0.5 1.5 2
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: 2/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 625/3, step_param=1200
Pressure trial 1: scale=1.08
Pressure = 2249.11385
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': 4, '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: 622.45404356799997 1996.8213971250586
500 4 0 4
625 1 2 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; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 625/4, step_param=1300
Pressure trial 1: scale=1.08
Pressure = 1180.602955
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
625 K: 4/4 usable completed; 2 genuinely resolved; no replacement attempts
625, 625, 4
Adaptive temp step = 100
625 K: 4/4 usable completed; 2 genuinely resolved; no replacement attempts
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 = 3953.80233
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=1.08
Pressure = 4208.82291
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=1.08
Pressure = 5210.33484
Pressure trial 2: scale=1.09
Pressure = 3130.92656
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
625, 625, 4
Adaptive temp step = 100
625 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 625/5, step_param=1400
Pressure trial 1: scale=1.08
Pressure = 3010.29718
Production: at most 8 blocks of 10000 steps, including the first
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/ee0d1aaa-3892-4ee0-952d-1a340cd53443/K8Li8Cl16/Dir_lammps
['K', 'Li', 'Cl']
elements: ['K', 'Li', 'Cl']
counts: [24, 24, 48]
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: 4/1 usable completed; 4 genuinely resolved; no replacement attempts
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 13 trajectories
Wrote phase_pred.csv: {'liquid': 9, 'solid': 4}
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: 561.64107201961156 34.110341545229709
500 4 0 4
625 0 4 4
750 0 4 4
1000 0 1 1
 current fit
           1   561.64107201961156        34.110341545229709     
 possibilities:
 current fit
           0   561.64107201961156        34.110341545229709     
 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  -3.337757         0.128123          996.389465  34.890594            2600.067643  0.00000250    up          4.80115854e-05      P1 (1)  liquid  liquid      liquid       4.63087244e-05   4.50469381e-05    Both original halves agree  11100         RESOLVED   
500/1   -3.435780         0.064534          501.869243  31.997520            -261.520643  -0.00000003   down        7.33993760e-07      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  21100         RESOLVED   
500/2   -3.435141         0.064428          501.044623  31.819441            -450.321030  0.00000123    up          0.00000000e+00      P1 (1)  solid   solid       solid        1.82461829e-06   0.00000000e+00    Both original halves agree  11200         RESOLVED   
500/3   -3.440682         0.064020          497.873307  31.436426            396.773499   -0.00000010   down        1.52585119e-06      P1 (1)  solid   solid       solid        1.04917454e-06   1.01446478e-06    Both original halves agree  21300         RESOLVED   
500/4   -3.436660         0.064085          498.381495  32.135675            -392.603250  0.00000030    up          0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11400         RESOLVED   
625/1   -3.398197         0.079669          619.574783  34.009586            77.565299    0.00000086    up          1.84194252e-05      P1 (1)  liquid  liquid      liquid       1.26041784e-05   1.72036857e-05    Both original halves agree  21100         RESOLVED   
625/4   -3.397467         0.080538          626.330771  34.518451            -471.044096  0.00000137    up          2.02061977e-05      P1 (1)  liquid  liquid      liquid       1.74040409e-05   2.30083546e-05    Both original halves agree  21400         RESOLVED   
625/5   -3.399811         0.079602          619.055302  34.054316            -878.325307  0.00000091    up          1.57924845e-05      P1 (1)  liquid  liquid      liquid       1.52018732e-05   1.15672831e-05    Both original halves agree  21500         RESOLVED   
625/6   -3.404424         0.079905          621.408093  33.418245            -58.149517   0.00000042    up          1.79586341e-05      P1 (1)  liquid  liquid      liquid       1.57991816e-05   2.01180867e-05    Both original halves agree  31600         RESOLVED   
750/1   -3.385586         0.095360          741.596880  33.716207            421.366751   0.00000156    up          3.00044706e-05      P1 (1)  liquid  liquid      liquid       3.19329321e-05   2.76376623e-05    Both original halves agree  11100         RESOLVED   
750/2   -3.383306         0.096619          751.388659  34.162093            541.140290   0.00000272    up          2.42607456e-05      P1 (1)  liquid  liquid      liquid       2.12548543e-05   1.27863574e-05    Both original halves agree  11200         RESOLVED   
750/3   -3.378849         0.095933          746.052566  33.653840            486.580537   0.00000323    up          2.65476781e-05      P1 (1)  liquid  liquid      liquid       2.02613800e-05   2.21857357e-05    Both original halves agree  11300         RESOLVED   
750/4   -3.373341         0.096149          747.736889  35.438775            -588.143331  0.00000090    up          3.90143564e-05      P1 (1)  liquid  liquid      liquid       4.23579652e-05   3.56707476e-05    Both original halves agree  21400         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'liquid': 9, 'solid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/ee0d1aaa-3892-4ee0-952d-1a340cd53443/K8Li8Cl16/Dir_lammps/cost_table.out
Collected 42 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 42
Total wall time                 = 1:53:02
Total seconds                  = 6782
Total GPU hours                = 1.88
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 561.6410720196116
STD_LMP = 34.11034154522971
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.43925729
  PBE_energy_eV_per_atom = -3.43090385
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 1.60609378e-03 eV/atom
  SEM_PBE_solid = 1.49377788e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.40184204
  PBE_energy_eV_per_atom = -3.39311249
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 1.23560973e-03 eV/atom
  SEM_PBE_liquid = 9.78009865e-04 eV/atom
DH_LMP_raw_PBE = 0.03741525 eV/atom
DH_LMP_PBE = 0.03741525 eV/atom
DH_PBE = 0.03779137 eV/atom
STD_DH_LMP_PBE = 2.02639301e-03 eV/atom
STD_DH_PBE = 1.78546231e-03 eV/atom
COV_DH_PBE_LMP = 3.24747296e-06 (eV/atom)^2
DH_raw_PBE = 0.03779137 eV/atom
MT_PBE = 567.28699464 K
STD_PBE = 37.02828158 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 561.6410720196116
STD_LMP = 34.11034154522971
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.43925729
  R2SCAN_energy_eV_per_atom = -7.11764061
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 1.60609378e-03 eV/atom
  SEM_R2SCAN_solid = 2.15868475e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.40184204
  R2SCAN_energy_eV_per_atom = -7.07380600
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 1.23560973e-03 eV/atom
  SEM_R2SCAN_liquid = 9.27077568e-04 eV/atom
DH_LMP_raw_R2SCAN = 0.03741525 eV/atom
DH_LMP_R2SCAN = 0.03741525 eV/atom
DH_R2SCAN = 0.04383462 eV/atom
STD_DH_LMP_R2SCAN = 2.02639301e-03 eV/atom
STD_DH_R2SCAN = 2.34933878e-03 eV/atom
COV_DH_R2SCAN_LMP = 3.80255691e-06 (eV/atom)^2
DH_raw_R2SCAN = 0.04383462 eV/atom
MT_R2SCAN = 658.00236945 K
STD_R2SCAN = 45.85877899 K
=== DFT corrections end ===

Submitted POSCAR

KLiCl2 ATAT rocksalt SQS; K/Li cations, full Cl
1.0
-2.841996820001 2.841996820001 11.367987280004
-2.841996820001 -2.841996820001 0.000000000000
11.367987280004 -11.367987280004 0.000000000000
K Li Cl
8 8 16
Direct
0.250000000000 0.500000000000 0.187500000000
0.250000000000 0.500000000000 0.437500000000
0.750000000000 0.500000000000 0.312500000000
0.000000000000 0.000000000000 0.500000000000
0.000000000000 0.000000000000 0.750000000000
0.750000000000 0.500000000000 0.062500000000
0.500000000000 0.000000000000 0.125000000000
0.500000000000 0.000000000000 0.875000000000
0.250000000000 0.500000000000 0.687500000000
0.250000000000 0.500000000000 0.937500000000
0.000000000000 0.000000000000 0.250000000000
0.750000000000 0.500000000000 0.562500000000
0.750000000000 0.500000000000 0.812500000000
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.000000000000 0.375000000000
0.500000000000 0.000000000000 0.625000000000
0.000000000000 0.500000000000 0.125000000000
0.000000000000 0.500000000000 0.375000000000
0.000000000000 0.500000000000 0.625000000000
0.000000000000 0.500000000000 0.875000000000
0.500000000000 0.500000000000 0.250000000000
0.750000000000 0.000000000000 0.187500000000
0.500000000000 0.500000000000 0.500000000000
0.750000000000 0.000000000000 0.437500000000
0.500000000000 0.500000000000 0.750000000000
0.750000000000 0.000000000000 0.687500000000
0.500000000000 0.500000000000 0.000000000000
0.750000000000 0.000000000000 0.937500000000
0.250000000000 0.000000000000 0.062500000000
0.250000000000 0.000000000000 0.312500000000
0.250000000000 0.000000000000 0.562500000000
0.250000000000 0.000000000000 0.812500000000

Returned Output Files

No output files have been received yet.

Job ee0d1aaa-3892-4ee0-952d-1a340cd53443

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files