SLUSCHI Job e4a47128-423b-4830-863b-999a69e70772

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.0443847 ± 0.00749 eV/atom 4.28247 ± 0.723 kJ/mol of atoms	4.55317e-05 ± 7.84e-06 eV/(atom K) 4.39314 ± 0.756 J/(mol of atoms K)
PBE	0.045041 ± 0.00802 eV/atom 4.3458 ± 0.773 kJ/mol of atoms	Inherited from matched uMLIP estimate 4.39314 ± 0.756 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.0443847 ± 0.00749 eV/atom 4.28247 ± 0.723 kJ/mol of atoms	4.55317e-05 ± 7.84e-06 eV/(atom K) 4.39314 ± 0.756 J/(mol of atoms K)
R2SCAN	0.0575978 ± 0.0107 eV/atom 5.55735 ± 1.03 kJ/mol of atoms	Inherited from matched uMLIP estimate 4.39314 ± 0.756 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)	46.1712 J/(mol of atoms K) 0.000478531 eV/(atom K)	46.1712 J/(mol of atoms K) 0.000478531 eV/(atom K)
uMLIP (R2SCAN sample set)	46.1712 J/(mol of atoms K) 0.000478531 eV/(atom K)	46.1712 J/(mol of atoms K) 0.000478531 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:
  -4.5626879999999996        6.4526120000000002       -7.9028039999999997     
  -9.1253720000000005       -6.4526120000000002       -4.0000000005591119E-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:
  -3.6528167390066126E-002  -7.3056371757575581E-002  -3.6528204367509455E-002
   5.1658672331042675E-002  -5.1658681901504223E-002   5.1658646184028566E-002
  -6.3268682862437170E-002   0.0000000000000000        6.3268682862437170E-002
In SUPER-cell, number of atoms:   32   32 total:   64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/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
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 24840.516200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 17592.677700
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 11214.257700
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 5660.517600
New scale = 1.04
==============================
Iteration 5
Current scale = 1.04
Pressure = 725.517444
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 19694.180930
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 15036.469800
New scale = 1.06
==============================
Iteration 3
Current scale = 1.06
Pressure = 12601.496529
New scale = 1.07
==============================
Iteration 4
Current scale = 1.07
Pressure = 10064.593040
New scale = 1.08
==============================
Iteration 5
Current scale = 1.08
Pressure = 7569.700000
New scale = 1.09
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 13284.768810
New scale = 1.1
==============================
Iteration 2
Current scale = 1.1
Pressure = 11469.845910
New scale = 1.11
==============================
Iteration 3
Current scale = 1.11
Pressure = 9403.597602
New scale = 1.12
==============================
Iteration 4
Current scale = 1.12
Pressure = 5569.445810
New scale = 1.1300000000000001
==============================
Iteration 5
Current scale = 1.1300000000000001
Pressure = 5665.208280
New scale = 1.1400000000000001
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.1400000000000001
==============================
Iteration 1
Current scale = 1.1400000000000001
Pressure = 8422.884180
New scale = 1.15
==============================
Iteration 2
Current scale = 1.15
Pressure = 7548.238130
New scale = 1.15
==============================
Iteration 3
Current scale = 1.15
Pressure = 9695.998290
New scale = 1.15
==============================
Iteration 4
Current scale = 1.15
Pressure = 8703.853250
New scale = 1.15
==============================
Iteration 5
Current scale = 1.15
Pressure = 9033.888100
New scale = 1.15
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 507.78 K
Uncertainty = 8281.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8258.4281152995172
500 1 0 1
1000 0 1 1
1500 0 1 1
2000 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
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 12114.244580
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 7599.941884
New scale = 1.06
==============================
Iteration 3
Current scale = 1.06
Pressure = 3822.918060
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        1 |        0 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 759.09 K
Uncertainty = 8259.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8280.1415021647299
500 1 0 1
750 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 9747.667100
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 6753.562930
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = 3816.359640
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        1 |        0 |        1
     875 |        1 |        0 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 896.41 K
Uncertainty = 7546.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 896.40593000000001 7539.2472238799755
500 1 0 1
750 1 0 1
875 1 0 1
1000 0 1 1
1500 0 1 1
2000 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 1000.0000000000000 K
875, 875, 4
Adaptive temp step = 100
875
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 3687.441210
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 2429.366110
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 3577.659970
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 3431.262439
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 4918.008290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 5209.720410
New scale = 1.1
==============================
Iteration 2
Current scale = 1.1
Pressure = 2467.015620
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        1 |        0 |        1
     875 |        4 |        0 |        4
    1000 |        1 |        3 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1130.17 K
Uncertainty = 429.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1127.2038479935718 425.56672405017969
500 1 0 1
750 1 0 1
875 4 0 4
1000 1 3 4
1500 0 1 1
2000 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 1000.0000000000000 K
next job: 1 MD duplicate(s) at 1250.0000000000000 K
next job: 1 MD duplicate(s) at 1250.0000000000000 K
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 6669.445010
New scale = 1.11
==============================
Iteration 2
Current scale = 1.11
Pressure = 3456.621470
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 1
Adaptive temp step = 100
1250
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        1 |        0 |        1
     875 |        4 |        0 |        4
    1000 |        1 |        3 |        4
    1250 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 993.35 K
Uncertainty = 76.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 993.14840514854188 76.020793107515374
500 1 0 1
750 1 0 1
875 4 0 4
1000 1 3 4
1250 0 1 1
1500 0 1 1
2000 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 1000.0000000000000 K
next job: 1 MD duplicate(s) at 1125.0000000000000 K
next job: 1 MD duplicate(s) at 1125.0000000000000 K
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 4119.057000
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 1
Adaptive temp step = 100
1125
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        1 |        0 |        1
     875 |        4 |        0 |        4
    1000 |        1 |        3 |        4
    1125 |        0 |        1 |        1
    1250 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 980.88 K
Uncertainty = 46.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 980.75326987226470 46.685509151603313
500 1 0 1
750 1 0 1
875 4 0 4
1000 1 3 4
1125 0 1 1
1250 0 1 1
1500 0 1 1
2000 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 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 4523.771500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 4290.143370
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 4011.496780
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 10
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     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
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 974.73 K
Uncertainty = 33.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 974.76224852914970 32.981438213184184
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
2000 0 1 1
 current fit
           1   974.76224852914970        32.981438213184184     
 possibilities:
 current fit
           0   974.76224852914970        32.981438213184184     
 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   
------  ----------------  ----------------  -----------  -------------------  ------------  ------------  ----------  ------------------  ------
1000/1  -3.135654         0.125316          977.117806   31.055964            4451.567151   0.00000728    up          1.270e-05           P1 (1)
1000/2  -3.169691         0.128494          1001.902514  29.695537            1258.063443   0.00000275    up          1.770e-06           P1 (1)
1000/3  -3.122833         0.124488          970.667086   31.461923            4025.062745   0.00000794    up          3.950e-05           P1 (1)
1000/4  -3.121066         0.130668          1018.850257  32.741855            2116.054327   0.00000269    up          5.500e-05           P1 (1)
1125/1  -3.098126         0.144256          1124.801030  33.368383            2884.081057   0.00000355    up          6.700e-05           P1 (1)
1125/2  -3.114997         0.145075          1131.187590  31.749002            4691.790785   0.00000772    up          3.840e-05           P1 (1)
1125/3  -3.102074         0.143790          1121.167985  33.089616            3596.731373   0.00000429    up          7.810e-05           P1 (1)
1125/4  -3.099171         0.142506          1111.153888  33.315535            3273.556355   0.00000330    up          6.050e-05           P1 (1)
1250/1  -3.074958         0.159256          1241.756925  34.321559            3215.651322   0.00000535    up          5.660e-05           P1 (1)
1500/1  -3.038514         0.191186          1490.725300  36.556116            3473.055834   0.00000195    up          1.170e-04           P1 (1)
2000/1  -2.976508         0.256278          1998.264445  38.216889            4882.318226   0.00000293    up          2.730e-04           P1 (1)
500/1   -3.317203         0.064829          505.489718   24.746293            885.022064    -0.00000076   down        4.280e-08           P1 (1)
750/1   -3.273270         0.096512          752.525771   26.017736            673.808831    -0.00000224   down        2.990e-08           P1 (1)
875/1   -3.239608         0.112184          874.730130   27.334597            -1896.595961  -0.00000319   down        1.240e-07           P1 (1)
875/2   -3.205642         0.113169          882.410817   29.413644            -4526.791828  -0.00000091   down        1.760e-06           P1 (1)
875/3   -3.216842         0.113634          886.032752   28.864878            -4815.442530  -0.00000291   down        1.880e-07           P1 (1)
875/4   -3.231125         0.110495          861.560348   27.893469            -2648.392879  -0.00000267   down        1.930e-07           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 10
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     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
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 974.81 K
Uncertainty = 32.90 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/cost_table.out
Collected 56 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns)  = 56
Total wall time                 = 2:04:11
Total seconds                  = 7451
Total GPU hours                = 2.07
====================================

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 974.8082786036588
STD_LMP = 32.89895986028907
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.21830044
  PBE_energy_eV_per_atom = -3.21684213
  N_solid_PBE = 5
  SEM_lammps_solid_PBE = 6.52918691e-03 eV/atom
  SEM_PBE_solid = 6.43153426e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.12606263
  PBE_energy_eV_per_atom = -3.12394803
  N_liquid_PBE = 3
  SEM_lammps_liquid_PBE = 3.67568743e-03 eV/atom
  SEM_PBE_liquid = 4.78489684e-03 eV/atom
DH_LMP_raw_PBE = 0.09223781 eV/atom
DH_LMP_PBE = 0.04438471 eV/atom
DH_PBE = 0.04504101 eV/atom
STD_DH_LMP_PBE = 7.49272713e-03 eV/atom
STD_DH_PBE = 8.01622547e-03 eV/atom
COV_DH_PBE_LMP = 5.94942683e-05 (eV/atom)^2
Cp_solid_PBE = 4.78530938e-04 eV/atom/K
Cp_liquid_PBE = 4.78530938e-04 eV/atom/K
Cp_avg_PBE = 4.78530938e-04 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.09289411 eV/atom
MT_PBE = 989.22238979 K
STD_PBE = 41.87967524 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 974.8082786036588
STD_LMP = 32.89895986028907
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.21830044
  R2SCAN_energy_eV_per_atom = -6.67534724
  N_solid_R2SCAN = 5
  SEM_lammps_solid_R2SCAN = 6.52918691e-03 eV/atom
  SEM_R2SCAN_solid = 8.41779424e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.12606263
  R2SCAN_energy_eV_per_atom = -6.56989630
  N_liquid_R2SCAN = 3
  SEM_lammps_liquid_R2SCAN = 3.67568743e-03 eV/atom
  SEM_R2SCAN_liquid = 6.64159233e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.09223781 eV/atom
DH_LMP_R2SCAN = 0.04438471 eV/atom
DH_R2SCAN = 0.05759784 eV/atom
STD_DH_LMP_R2SCAN = 7.49272713e-03 eV/atom
STD_DH_R2SCAN = 1.07224068e-02 eV/atom
COV_DH_R2SCAN_LMP = 7.81391946e-05 (eV/atom)^2
Cp_solid_R2SCAN = 4.78530938e-04 eV/atom/K
Cp_liquid_R2SCAN = 4.78530938e-04 eV/atom/K
Cp_avg_R2SCAN = 4.78530938e-04 eV/atom/K
DeltaT_R2SCAN = 100.00 K
DH_raw_R2SCAN = 0.10545094 eV/atom
MT_R2SCAN = 1265.00432496 K
STD_R2SCAN = 71.13017708 K
=== DFT corrections end ===

Submitted POSCAR

Na1 Cl1
1.0
   3.4220150000000000    0.0000000000000000    1.9757020000000001
   1.1406710000000000    3.2263060000000001    1.9757020000000001
   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 e4a47128-423b-4830-863b-999a69e70772

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files