SLUSCHI Job 2ec570f2-84e0-4437-bf02-66fc870a51a3

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.129457 ± 0.0129 eV/atom 12.4907 ± 1.25 kJ/mol of atoms	0.000109062 ± 1.13e-05 eV/(atom K) 10.5228 ± 1.09 J/(mol of atoms K)
PBE	0.114324 ± 0.0106 eV/atom 11.0306 ± 1.03 kJ/mol of atoms	Inherited from matched uMLIP estimate 10.5228 ± 1.09 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.129457 ± 0.0129 eV/atom 12.4907 ± 1.25 kJ/mol of atoms	0.000109062 ± 1.13e-05 eV/(atom K) 10.5228 ± 1.09 J/(mol of atoms K)
R2SCAN	0.130049 ± 0.0127 eV/atom 12.5479 ± 1.23 kJ/mol of atoms	Inherited from matched uMLIP estimate 10.5228 ± 1.09 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]
27.7591 ± 0.468	30.2099 ± 0.444	2.45077 ± 0.549

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: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/2ec570f2-84e0-4437-bf02-66fc870a51a3/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 = 12010.12269
Pressure trial 2: scale=1.01
Pressure = 5206.02567
Pressure trial 3: scale=1.02
Pressure = -834.436013
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=1.02
Pressure = 24773.0815
Pressure trial 2: scale=1.03
Pressure = 18665.2672
Pressure trial 3: scale=1.04
Pressure = 12990.8497
Pressure trial 4: scale=1.05
Pressure = 9067.92295
Pressure trial 5: scale=1.06
Pressure = 5380.86398
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=1.06
Pressure = 17483.39251
Pressure trial 2: scale=1.07
Pressure = 14522.20141
Pressure trial 3: scale=1.08
Pressure = 11552.59303
Pressure trial 4: scale=1.09
Pressure = 8205.08391
Pressure trial 5: scale=1.1
Pressure = 5954.92519
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 5208.9094707908289
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=1.06
Pressure = 11109.4802
Pressure trial 2: scale=1.07
Pressure = 7029.30989
Pressure trial 3: scale=1.08
Pressure = 5138.04307
Pressure trial 4: scale=1.09
Pressure = 3692.08648
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 5218.7407440494417
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=1.06
Pressure = 7061.5455
Pressure trial 2: scale=1.07
Pressure = 4278.33196
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
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': 3, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1145.8156420000000 4978.7070292878288
500 1 0 1
1000 1 0 1
1125 1 0 1
1250 0 1 1
1500 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
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 = 3394.20078
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
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 = 4617.3062
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1125 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1125/4, step_param=1300
Pressure trial 1: scale=1.07
Pressure = 2763.51214
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1125 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1250, 1250, 4
Adaptive temp step = 100
1250 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1250/2, step_param=1100
Pressure trial 1: scale=1.09
Pressure = -242.788995
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1250 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1250/3, step_param=1200
Pressure trial 1: scale=1.09
Pressure = 3174.49736
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1250 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1250/4, step_param=1300
Pressure trial 1: scale=1.09
Pressure = 1662.32389
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1250 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': 6, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1187.0074698926642 33.898327441476020
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 0 4 4
1500 0 1 1
 current fit
           1   1187.0074698926642        33.898327441476020     
 possibilities:
 current fit
           0   1187.0074698926642        33.898327441476020     
 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  maise_half  maise_quarter  maise_eighth
1000/1  -3.608454         0.129238          1007.702541  25.733735            -1397.170156  -0.00000397   down        0.00000000e+00      Fm-3m (225)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED     0.997524    0.993020       0.983841    
1125/1  -3.574375         0.144001          1122.813715  26.756073            -1625.727198  -0.00000240   down        0.00000000e+00      Fm-3m (225)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED     0.993266    0.986282       0.964207    
1125/2  -3.571866         0.144095          1123.547995  26.947321            -2073.100076  -0.00000222   down        0.00000000e+00      Fm-3m (225)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11200         RESOLVED     0.991562    0.976669       0.952668    
1125/3  -3.554018         0.145067          1131.126650  27.812748            -4782.450299  -0.00000407   down        0.00000000e+00      Fm-3m (225)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11300         RESOLVED     0.981032    0.967741       0.926083    
1125/4  -3.535210         0.145182          1132.023800  28.370592            -5056.072361  -0.00000153   down        0.00000000e+00      Cm (8)       solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11400         RESOLVED     0.920703    0.928801       0.896562    
1250/1  -3.437788         0.161801          1261.603255  31.106447            1919.376319   0.00000313    up          1.01758057e-04      P1 (1)       liquid  liquid      liquid       9.64494868e-05   1.07066626e-04    Both original halves agree  11100         RESOLVED     0.450820    0.473530       0.518797    
1250/2  -3.455116         0.158086          1232.638660  29.956867            3515.268495   0.00000625    up          4.79154492e-05      P1 (1)       liquid  liquid      liquid       3.77310642e-05   3.06587590e-05    Both original halves agree  11200         RESOLVED     0.616547    0.582873       0.521004    
1250/3  -3.438142         0.160537          1251.743885  30.476250            2762.651969   0.00000575    up          8.94553701e-05      P1 (1)       liquid  liquid      liquid       9.86618768e-05   8.02488634e-05    Both original halves agree  11300         RESOLVED     0.404836    0.480454       0.476709    
1250/4  -3.433292         0.156176          1217.741415  31.091604            1729.398976   0.00000233    up          6.91347470e-05      P1 (1)       liquid  liquid      liquid       5.10052496e-05   7.28735294e-05    Both original halves agree  11400         RESOLVED     0.428301    0.516128       0.497204    
1500/1  -3.394734         0.193209          1506.501020  32.435332            2436.727342   0.00000361    up          1.28176460e-04      P1 (1)       liquid  liquid      liquid       8.83985030e-05   1.67954417e-04    Both original halves agree  11100         RESOLVED     0.443170    0.470257       0.497234    
500/1   -3.702980         0.063246          493.143387   23.117654            1423.461880   -0.00000009   down        8.57118330e-08      Fm-3m (225)  solid   solid       solid        1.25059063e-07   4.63646033e-08    Both original halves agree  11100         RESOLVED     0.999984    0.999953       0.999517    
======================================================================================================================================================
Wrote summary.csv and summary.out for 11 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/2ec570f2-84e0-4437-bf02-66fc870a51a3/NaCl/Dir_lammps/cost_table.out
Collected 36 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 11
Total log files (incl. subruns)  = 36
Total wall time                 = 2:19:09
Total seconds                  = 8349
Total GPU hours                = 2.32
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 1187.0074698926642
STD_LMP = 33.89832744147602
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.56319594
  PBE_energy_eV_per_atom = -3.21202287
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 1.07057951e-02 eV/atom
  SEM_PBE_solid = 8.44363599e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.43373900
  PBE_energy_eV_per_atom = -3.09769906
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 7.27818247e-03 eV/atom
  SEM_PBE_liquid = 6.47149699e-03 eV/atom
DH_LMP_raw_PBE = 0.12945693 eV/atom
DH_LMP_PBE = 0.12945693 eV/atom
DH_PBE = 0.11432381 eV/atom
STD_DH_LMP_PBE = 1.29455007e-02 eV/atom
STD_DH_PBE = 1.06383863e-02 eV/atom
COV_DH_PBE_LMP = 1.37054247e-04 (eV/atom)^2
DH_raw_PBE = 0.11432381 eV/atom
MT_PBE = 1048.24989187 K
STD_PBE = 32.37083065 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 1187.0074698926642
STD_LMP = 33.89832744147602
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.56319594
  R2SCAN_energy_eV_per_atom = -6.67580060
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 1.07057951e-02 eV/atom
  SEM_R2SCAN_solid = 1.04916957e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.43373900
  R2SCAN_energy_eV_per_atom = -6.54575113
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 7.27818247e-03 eV/atom
  SEM_R2SCAN_liquid = 7.21546404e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.12945693 eV/atom
DH_LMP_R2SCAN = 0.12945693 eV/atom
DH_R2SCAN = 0.13004948 eV/atom
STD_DH_LMP_R2SCAN = 1.29455007e-02 eV/atom
STD_DH_R2SCAN = 1.27333657e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.64820636e-04 (eV/atom)^2
DH_raw_R2SCAN = 0.13004948 eV/atom
MT_R2SCAN = 1192.44056381 K
STD_R2SCAN = 34.19163534 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 2ec570f2-84e0-4437-bf02-66fc870a51a3

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files