SLUSCHI Job 4740a651-e0e1-4bbd-89dd-1c3cbab1d0b2

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.114562 ± 0.0123 eV/atom 11.0535 ± 1.19 kJ/mol of atoms	0.00011464 ± 1.3e-05 eV/(atom K) 11.0611 ± 1.25 J/(mol of atoms K)
PBE	0.113645 ± 0.0127 eV/atom 10.9651 ± 1.22 kJ/mol of atoms	Inherited from matched uMLIP estimate 11.0611 ± 1.25 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.114562 ± 0.0123 eV/atom 11.0535 ± 1.19 kJ/mol of atoms	0.00011464 ± 1.3e-05 eV/(atom K) 11.0611 ± 1.25 J/(mol of atoms K)
R2SCAN	0.124599 ± 0.0137 eV/atom 12.0219 ± 1.32 kJ/mol of atoms	Inherited from matched uMLIP estimate 11.0611 ± 1.25 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)	37.6869 J/(mol of atoms K) 0.000390597 eV/(atom K)	6.65393 J/(mol of atoms K) 6.89631e-05 eV/(atom K)
uMLIP (R2SCAN sample set)	37.6869 J/(mol of atoms K) 0.000390597 eV/(atom K)	6.65393 J/(mol of atoms K) 6.89631e-05 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]
40.9404 ± 0.533	45.7873 ± 0.895	4.84685 ± 1.02

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       -12.567485200008001     
   0.0000000000000000        12.567485200008001        0.0000000000000000     
   12.567485200008001        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.567    12.567    12.567    90.000    90.000    90.000
In UNIT-cell, number of atoms:    4    4 total:     8
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000        7.9570413975849630E-002
   0.0000000000000000        7.9570413975849630E-002  -0.0000000000000000     
  -7.9570413975849630E-002   0.0000000000000000        0.0000000000000000     
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: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/4740a651-e0e1-4bbd-89dd-1c3cbab1d0b2/K4Cl4/Dir_lammps
['K', 'Cl']
elements: ['K', '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 = 15302.3879
Pressure trial 2: scale=1.01
Pressure = 10637.63851
Pressure trial 3: scale=1.02
Pressure = 6495.53676
Pressure trial 4: scale=1.03
Pressure = 2828.018782
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 = 13337.67036
Pressure trial 2: scale=1.04
Pressure = 10276.99358
Pressure trial 3: scale=1.05
Pressure = 7410.28475
Pressure trial 4: scale=1.06
Pressure = 5185.66766
Pressure trial 5: scale=1.07
Pressure = 3416.293174
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 = 9462.96394
Pressure trial 2: scale=1.08
Pressure = 8221.36655
Pressure trial 3: scale=1.09
Pressure = 6186.60942
Pressure trial 4: scale=1.1
Pressure = 4905.6581
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 5210.3435557299026
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 = 7881.09994
Pressure trial 2: scale=1.08
Pressure = 6621.74047
Pressure trial 3: scale=1.09
Pressure = 4983.50496
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 5201.3076971997689
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=1.07
Pressure = 4918.44661
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 5213.0804121608808
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 = 5183.02902
Pressure trial 2: scale=1.08
Pressure = 3316.51097
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
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 = 1568.901678
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
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 = 2525.238764
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=1.07
Pressure = 4928.58518
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=1.07
Pressure = 6134.00269
Pressure trial 2: scale=1.08
Pressure = 3799.1691
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=1.08
Pressure = 3961.79323
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': 3, 'liquid': 8}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1001.1799800000000 2185.3559959760323
500 1 0 1
1000 2 2 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
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 = 10888.02125
Pressure trial 2: scale=1.04
Pressure = 7746.52008
Pressure trial 3: scale=1.05
Pressure = 5149.62815
Pressure trial 4: scale=1.06
Pressure = 3288.41935
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
750, 750, 1
Adaptive temp step = 100
750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 4, 'liquid': 8}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 922.28170870373219 171.04996347486457
500 1 0 1
750 1 0 1
1000 2 2 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 875.00000000000000 K
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 = 3834.73797
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
875, 875, 1
Adaptive temp step = 100
875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'solid': 5, 'liquid': 8}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 975.96910802051843 76.890814020668856
500 1 0 1
750 1 0 1
875 1 0 1
1000 2 2 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
=== Find next job to run = ===
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
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=1.0Pressure = 4325.20447
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/3, step_param=1200
Pressure trial 1: scale=1.06
Pressure = 4256.76864
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/4, step_param=1300
Pressure trial 1: scale=1.06
Pressure = 3535.494613
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
875, 875, 4
Adaptive temp step = 100
875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 16 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 8}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 999.31230249811779 34.577610278387127
500 1 0 1
750 1 0 1
875 4 0 4
1000 2 2 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
 current fit
           1   999.31230249811779        34.577610278387127     
 possibilities:
 current fit
           0   999.31230249811779        34.577610278387127     
 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  -3.232820         0.128167          999.351306   41.002238            -1767.709765  0.00000033    up          0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1000/2  -3.145201         0.129315          1008.300648  48.878443            -216.606102   0.00000145    up          7.24776785e-05      P1 (1)  liquid  liquid      liquid       7.65106326e-05   6.11761276e-05    Both original halves agree  31200         RESOLVED   
1000/3  -3.157221         0.129767          1011.826415  46.398395            389.659422    0.00000386    up          8.37126690e-05      P1 (1)  liquid  liquid      liquid       8.56679148e-05   7.00090277e-05    Both original halves agree  21300         RESOLVED   
1000/4  -3.210755         0.128055          998.478780   41.680935            -385.229087   -0.00000034   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11400         RESOLVED   
1125/1  -3.144613         0.141527          1103.521379  44.651220            2329.050031   0.00000505    up          9.47965484e-05      P1 (1)  liquid  liquid      liquid       1.01718304e-04   8.78747924e-05    Both original halves agree  11100         RESOLVED   
1125/2  -3.142622         0.142734          1112.932920  44.078704            2659.258086   0.00000679    up          9.80059973e-05      P1 (1)  liquid  liquid      liquid       8.01961658e-05   1.05808076e-04    Both original halves agree  11200         RESOLVED   
1125/3  -3.141273         0.142565          1111.618530  45.251657            1708.556822   0.00000514    up          9.64754362e-05      P1 (1)  liquid  liquid      liquid       7.70268758e-05   1.15923997e-04    Both original halves agree  11300         RESOLVED   
1125/4  -3.149551         0.143175          1116.373120  45.031390            2260.524304   0.00000297    up          6.75331673e-05      P1 (1)  liquid  liquid      liquid       7.87776056e-05   5.62887289e-05    Both original halves agree  11400         RESOLVED   
1250/1  -3.121596         0.158520          1236.021100  46.139350            2671.657876   0.00000251    up          1.04452303e-04      P1 (1)  liquid  liquid      liquid       1.05910782e-04   1.02993825e-04    Both original halves agree  11100         RESOLVED   
1500/1  -3.085622         0.188600          1470.560330  47.803421            3512.469606   0.00000334    up          1.77043569e-04      P1 (1)  liquid  liquid      liquid       1.24598886e-04   1.77839381e-04    Both original halves agree  11100         RESOLVED   
500/1   -3.343311         0.064221          500.745463   35.786420            -653.720078   -0.00000008   down        3.40762451e-07      P1 (1)  solid   solid       solid        7.47543027e-08   5.08413362e-07    Both original halves agree  11100         RESOLVED   
750/1   -3.315148         0.096268          750.629680   37.123147            -1696.480931  -0.00000346   down        1.39145272e-07      P1 (1)  solid   solid       solid        0.00000000e+00   3.72516561e-07    Both original halves agree  11100         RESOLVED   
875/1   -3.277520         0.113581          885.616610   38.626842            -1483.756699  -0.00000091   down        7.78245814e-08      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
875/2   -3.256354         0.111980          873.139220   40.090893            -2352.103758  -0.00000045   down        1.42726821e-07      P1 (1)  solid   solid       solid        0.00000000e+00   2.91101133e-07    Both original halves agree  11200         RESOLVED   
875/3   -3.279826         0.112988          880.995110   39.356585            -4511.636410  -0.00000435   down        0.00000000e+00      P1 (1)  solid   solid       solid        5.16758857e-07   0.00000000e+00    Both original halves agree  11300         RESOLVED   
875/4   -3.272282         0.110630          862.612988   39.564368            -4123.132295  -0.00000431   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11400         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 16 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 8}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/4740a651-e0e1-4bbd-89dd-1c3cbab1d0b2/K4Cl4/Dir_lammps/cost_table.out
Collected 49 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns)  = 49
Total wall time                 = 1:54:41
Total seconds                  = 6881
Total GPU hours                = 1.91
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 12
MT_LMP = 999.3123024981178
STD_LMP = 34.57761027838713
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.25625923
  PBE_energy_eV_per_atom = -3.22495751
  N_solid_PBE = 6
  SEM_lammps_solid_PBE = 1.18560854e-02 eV/atom
  SEM_PBE_solid = 1.17860249e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.14169768
  PBE_energy_eV_per_atom = -3.11131203
  N_liquid_PBE = 6
  SEM_lammps_liquid_PBE = 3.39799348e-03 eV/atom
  SEM_PBE_liquid = 4.60765533e-03 eV/atom
DH_LMP_raw_PBE = 0.11456155 eV/atom
DH_LMP_PBE = 0.11456155 eV/atom
DH_PBE = 0.11364548 eV/atom
STD_DH_LMP_PBE = 1.23334148e-02 eV/atom
STD_DH_PBE = 1.26546778e-02 eV/atom
COV_DH_PBE_LMP = 1.55121025e-04 (eV/atom)^2
Cp_solid_PBE = 3.90597344e-04 eV/atom/K
Cp_liquid_PBE = 6.89631250e-05 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 166.67 K
DH_raw_PBE = 0.11364548 eV/atom
MT_PBE = 991.32148702 K
STD_PBE = 36.52471078 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 999.3123024981178
STD_LMP = 34.57761027838713
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.25625923
  R2SCAN_energy_eV_per_atom = -8.03348906
  N_solid_R2SCAN = 6
  SEM_lammps_solid_R2SCAN = 1.18560854e-02 eV/atom
  SEM_R2SCAN_solid = 1.30526327e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.14169768
  R2SCAN_energy_eV_per_atom = -7.90889042
  N_liquid_R2SCAN = 6
  SEM_lammps_liquid_R2SCAN = 3.39799348e-03 eV/atom
  SEM_R2SCAN_liquid = 4.25813596e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.11456155 eV/atom
DH_LMP_R2SCAN = 0.11456155 eV/atom
DH_R2SCAN = 0.12459864 eV/atom
STD_DH_LMP_R2SCAN = 1.23334148e-02 eV/atom
STD_DH_R2SCAN = 1.37296374e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.68844471e-04 (eV/atom)^2
Cp_solid_R2SCAN = 3.90597344e-04 eV/atom/K
Cp_liquid_R2SCAN = 6.89631250e-05 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 166.67 K
DH_raw_R2SCAN = 0.12459864 eV/atom
MT_R2SCAN = 1086.86512980 K
STD_R2SCAN = 38.76572651 K
=== DFT corrections end ===

Submitted POSCAR

KCl rocksalt Fm-3m; lattice from mp-aaaabiib
1.0
6.283742600004 0 0
0 6.283742600004 0
0 0 6.283742600004
K 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 4740a651-e0e1-4bbd-89dd-1c3cbab1d0b2

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files