SLUSCHI Job 0001a73f-2e21-49f4-a19a-eb2d258f9970

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.10212 ± 0.0152 eV/atom 9.85307 ± 1.46 kJ/mol of atoms	0.00010476 ± 1.59e-05 eV/(atom K) 10.1078 ± 1.54 J/(mol of atoms K)
PBE	0.09629 ± 0.0147 eV/atom 9.29057 ± 1.42 kJ/mol of atoms	Inherited from matched uMLIP estimate 10.1078 ± 1.54 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.10212 ± 0.0152 eV/atom 9.85307 ± 1.46 kJ/mol of atoms	0.00010476 ± 1.59e-05 eV/(atom K) 10.1078 ± 1.54 J/(mol of atoms K)
R2SCAN	0.11546 ± 0.0177 eV/atom 11.1402 ± 1.7 kJ/mol of atoms	Inherited from matched uMLIP estimate 10.1078 ± 1.54 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)	56.6306 J/(mol of atoms K) 0.000586935 eV/(atom K)	56.6306 J/(mol of atoms K) 0.000586935 eV/(atom K)
uMLIP (R2SCAN sample set)	56.6306 J/(mol of atoms K) 0.000586935 eV/(atom K)	56.6306 J/(mol of atoms K) 0.000586935 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]
28.7453 ± 0.556	32.783 ± 0.205	4.03774 ± 0.514

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:
  -4.5626879999999996        6.4526120000000002       -7.9028039999999997     
  -9.1253720000000005       -6.4526120000000002       -3.9999999970063982E-006
  -4.5626879999999996        6.4526120000000002        7.9028039999999997     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.176    11.176    11.176    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
  -3.6528167390066146E-002  -7.3056371757575594E-002  -3.6528204367509441E-002
   5.1658672331042675E-002  -5.1658681901504230E-002   5.1658646184028587E-002
  -6.3268682862437184E-002   0.0000000000000000        6.3268682862437184E-002
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: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/0001a73f-2e21-49f4-a19a-eb2d258f9970/NaCl/Dir_lammps
['Na', 'Cl']
elements: ['Na', '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 = 23746.7795
Pressure trial 2: scale=1.01
Pressure = 16528.6017
Pressure trial 3: scale=1.02
Pressure = 10370.60835
Pressure trial 4: scale=1.03
Pressure = 5149.65982
Pressure trial 5: scale=1.04
Pressure = 1212.828783
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 = 22992.868
Pressure trial 2: scale=1.05
Pressure = 18600.65357
Pressure trial 3: scale=1.06
Pressure = 14927.46289
Pressure trial 4: scale=1.07
Pressure = 12455.30729
Pressure trial 5: scale=1.08
Pressure = 9332.55213
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=1.08
Pressure = 14494.72686
Pressure trial 2: scale=1.09
Pressure = 11291.8335
Pressure trial 3: scale=1.1
Pressure = 8238.23493
Pressure trial 4: scale=1.11
Pressure = 6786.8617
Pressure trial 5: scale=1.12
Pressure = 5061.872577
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 5197.1894460604699
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=1.08
Pressure = 9876.37298
Pressure trial 2: scale=1.09
Pressure = 5941.8965
Pressure trial 3: scale=1.1
Pressure = 4900.10335
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 5212.6602812507372
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=1.1
Pressure = 5225.60513
Pressure trial 2: scale=1.11
Pressure = 2971.300131
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 5229.0702457277439
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=1.08
Pressure = 8352.97353
Pressure trial 2: scale=1.09
Pressure = 6258.4596
Pressure trial 3: scale=1.1
Pressure = 3829.15884
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=1.1
Pressure = 4229.52747
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=1.1
Pressure = 2949.39089
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
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=1.11
Pressure = 3049.17029
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=1.11
Pressure = 2009.76719
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=1.11
Pressure = 3533.094892
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': 2, 'liquid': 9}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 738.20313548549359 263.83167978451104
500 1 0 1
1000 1 3 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=1.04
Pressure = 13258.79199
Pressure trial 2: scale=1.05
Pressure = 8793.60264
Pressure trial 3: scale=1.06
Pressure = 4317.391453
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': 3, 'liquid': 9}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 866.75957446798179 163.13940238662096
500 1 0 1
750 1 0 1
1000 1 3 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 = 10593.98826
Pressure trial 2: scale=1.07
Pressure = 7126.21258
Pressure trial 3: scale=1.08
Pressure = 4663.50949
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': 4, 'liquid': 9}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 933.62995350013102 90.511972006136915
500 1 0 1
750 1 0 1
875 1 0 1
1000 1 3 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=1.08
Pressure = 3937.52232
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=1.08
Pressure = 2507.770993
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=1.08
Pressure = 3900.57014
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': 7, 'liquid': 9}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 974.79906423423540 32.835621121763282
500 1 0 1
750 1 0 1
875 4 0 4
1000 1 3 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
 current fit
           1   974.79906423423540        32.835621121763282     
 possibilities:
 current fit
           0   974.79906423423540        32.835621121763282     
 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  -3.175712         0.127576          994.740232   30.448173            -2989.275981  0.00000092    up          1.20561187e-06           solid   solid       solid        4.34019811e-07   1.97720392e-06    Both original halves agree  11100         RESOLVED   
1000/2  -3.119960         0.128360          1000.857100  32.495380            1388.671671   0.00000378    up          4.02825136e-05           liquid  liquid      liquid       4.52555269e-05   3.53095002e-05    Both original halves agree  11200         RESOLVED   
1000/3  -3.124815         0.127020          990.405826   32.848343            916.940614    0.00000145    up          7.74084313e-05           liquid  liquid      liquid       5.90167745e-05   9.58000881e-05    Both original halves agree  11300         RESOLVED   
1000/4  -3.115408         0.125409          977.848290   33.182462            107.440023    0.00000240    up          4.89375959e-05           liquid  liquid      liquid       5.38807654e-05   4.39944264e-05    Both original halves agree  11400         RESOLVED   
1125/1  -3.096439         0.143142          1116.112140  33.670609            949.655417    0.00000188    up          4.28489215e-05           liquid  liquid      liquid       4.61994425e-05   2.85220021e-05    Both original halves agree  11100         RESOLVED   
1125/2  -3.099928         0.143476          1118.716310  33.547414            906.424093    0.00000253    up          5.52758578e-05           liquid  liquid      liquid       5.99437905e-05   5.06079250e-05    Both original halves agree  11200         RESOLVED   
1125/3  -3.097214         0.141443          1102.864985  33.573981            2486.910030   0.00000294    up          9.67976328e-05           liquid  liquid      liquid       9.23804759e-05   8.79509349e-05    Both original halves agree  11300         RESOLVED   
1125/4  -3.096071         0.142590          1111.810110  33.631863            1097.153481   0.00000309    up          7.84973918e-05           liquid  liquid      liquid       8.22883592e-05   7.47064243e-05    Both original halves agree  11400         RESOLVED   
1250/1  -3.077649         0.158071          1232.519220  33.579044            2570.018640   0.00000407    up          6.04759008e-05           liquid  liquid      liquid       4.69878975e-05   7.39639042e-05    Both original halves agree  11100         RESOLVED   
1500/1  -3.042754         0.191867          1496.038245  35.290187            3020.600464   0.00000240    up          1.18628987e-04           liquid  liquid      liquid       1.21611814e-04   1.15646161e-04    Both original halves agree  11100         RESOLVED   
500/1   -3.315251         0.064272          501.145503   25.276882            -998.009885   -0.00000296   down        2.44042023e-08           solid   solid       solid        3.93379319e-08   0.00000000e+00    Both original halves agree  11100         RESOLVED   
750/1   -3.276186         0.096711          754.076705   26.184523            -603.363715   -0.00000272   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   4.07542499e-08    Both original halves agree  11100         RESOLVED   
875/1   -3.241412         0.112106          874.120907   27.689884            -2338.496096  -0.00000369   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
875/2   -3.247397         0.113575          885.574612   27.403303            -2389.800239  -0.00000453   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11200         RESOLVED   
875/3   -3.233478         0.112723          878.927792   27.613631            -1111.597777  -0.00000257   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11300         RESOLVED   
875/4   -3.247123         0.111531          869.632507   27.195152            -1440.860858  -0.00000325   down        0.00000000e+00           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': 7, 'liquid': 9}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /projects/bhin/hqj/sluschi_auto/0001a73f-2e21-49f4-a19a-eb2d258f9970/NaCl/Dir_lammps/cost_table.out
Collected 53 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns)  = 53
Total wall time                 = 15:29:21
Total seconds                  = 55761
Total GPU hours                = 15.49
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 974.7990642342354
STD_LMP = 32.83562112176328
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.22685403
  PBE_energy_eV_per_atom = -3.22618716
  N_solid_PBE = 5
  SEM_lammps_solid_PBE = 1.50563414e-02 eV/atom
  SEM_PBE_solid = 1.45457939e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.12473417
  PBE_energy_eV_per_atom = -3.12989716
  N_liquid_PBE = 3
  SEM_lammps_liquid_PBE = 1.71738781e-03 eV/atom
  SEM_PBE_liquid = 2.07595260e-03 eV/atom
DH_LMP_raw_PBE = 0.10211986 eV/atom
DH_LMP_PBE = 0.10211986 eV/atom
DH_PBE = 0.09629000 eV/atom
STD_DH_LMP_PBE = 1.51539710e-02 eV/atom
STD_DH_PBE = 1.46931855e-02 eV/atom
COV_DH_PBE_LMP = 2.22327070e-04 (eV/atom)^2
Cp_solid_PBE = 5.86934844e-04 eV/atom/K
Cp_liquid_PBE = 5.86934844e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.09629000 eV/atom
MT_PBE = 919.14931188 K
STD_PBE = 32.10471533 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 974.7990642342354
STD_LMP = 32.83562112176328
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.22685403
  R2SCAN_energy_eV_per_atom = -6.68771161
  N_solid_R2SCAN = 5
  SEM_lammps_solid_R2SCAN = 1.50563414e-02 eV/atom
  SEM_R2SCAN_solid = 1.73918423e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.12473417
  R2SCAN_energy_eV_per_atom = -6.57225204
  N_liquid_R2SCAN = 3
  SEM_lammps_liquid_R2SCAN = 1.71738781e-03 eV/atom
  SEM_R2SCAN_liquid = 3.05187958e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.10211986 eV/atom
DH_LMP_R2SCAN = 0.10211986 eV/atom
DH_R2SCAN = 0.11545957 eV/atom
STD_DH_LMP_R2SCAN = 1.51539710e-02 eV/atom
STD_DH_R2SCAN = 1.76575805e-02 eV/atom
COV_DH_R2SCAN_LMP = 2.65939267e-04 (eV/atom)^2
Cp_solid_R2SCAN = 5.86934844e-04 eV/atom/K
Cp_liquid_R2SCAN = 5.86934844e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 100.00 K
DH_raw_R2SCAN = 0.11545957 eV/atom
MT_R2SCAN = 1102.13501121 K
STD_R2SCAN = 41.73550899 K
=== DFT corrections end ===

Submitted POSCAR

Na1 Cl1
1.0
   3.4220150000000000    0.0000000000000000    1.9757019999999992
   1.1406710000000000    3.2263060000000001    1.9757019999999992
   0.0000000000000000    0.0000000000000000    3.9514019999999999
Na Cl
1 1
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Na
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Cl

Returned Output Files

No output files have been received yet.

Job 0001a73f-2e21-49f4-a19a-eb2d258f9970

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files