SLUSCHI Job 2641fff9-65b7-4c2d-800a-b73f0fd786f9

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.0966352 ± 0.00654 eV/atom 9.32388 ± 0.631 kJ/mol of atoms	0.000119024 ± 9.48e-06 eV/(atom K) 11.4841 ± 0.914 J/(mol of atoms K)
PBE	0.120591 ± 0.00732 eV/atom 11.6353 ± 0.706 kJ/mol of atoms	Inherited from matched uMLIP estimate 11.4841 ± 0.914 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.0966352 ± 0.00654 eV/atom 9.32388 ± 0.631 kJ/mol of atoms	0.000119024 ± 9.48e-06 eV/(atom K) 11.4841 ± 0.914 J/(mol of atoms K)
R2SCAN	0.139627 ± 0.00917 eV/atom 13.472 ± 0.885 kJ/mol of atoms	Inherited from matched uMLIP estimate 11.4841 ± 0.914 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:
  -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/2641fff9-65b7-4c2d-800a-b73f0fd786f9/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 = 20094.336000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 12251.548850
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 6153.725250
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 612.106324
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 24618.513200
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 19478.466110
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 16588.691230
New scale = 1.06
==============================
Iteration 4
Current scale = 1.06
Pressure = 11368.611650
New scale = 1.07
==============================
Iteration 5
Current scale = 1.07
Pressure = 8182.476720
New scale = 1.08
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 14402.810700
New scale = 1.09
==============================
Iteration 2
Current scale = 1.09
Pressure = 11599.052260
New scale = 1.1
==============================
Iteration 3
Current scale = 1.1
Pressure = 8290.484330
New scale = 1.11
==============================
Iteration 4
Current scale = 1.11
Pressure = 5244.650530
New scale = 1.12
==============================
Iteration 5
Current scale = 1.12
Pressure = 4905.811580
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.12
==============================
Iteration 1
Current scale = 1.12
Pressure = 10871.116620
New scale = 1.1300000000000001
==============================
Iteration 2
Current scale = 1.1300000000000001
Pressure = 9070.532490
New scale = 1.1400000000000001
==============================
Iteration 3
Current scale = 1.1400000000000001
Pressure = 6138.828460
New scale = 1.15
==============================
Iteration 4
Current scale = 1.15
Pressure = 5932.607030
New scale = 1.15
==============================
Iteration 5
Current scale = 1.15
Pressure = 5103.165980
New scale = 1.15
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/2641fff9-65b7-4c2d-800a-b73f0fd786f9/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2641fff9-65b7-4c2d-800a-b73f0fd786f9/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 = 8274.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8265.6266864445297
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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 19215.970100
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 14372.009080
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 9721.226370
New scale = 1.06
==============================
Iteration 4
Current scale = 1.06
Pressure = 5656.341350
New scale = 1.07
==============================
Iteration 5
Current scale = 1.07
Pressure = 3362.444250
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/2641fff9-65b7-4c2d-800a-b73f0fd786f9/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2641fff9-65b7-4c2d-800a-b73f0fd786f9/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 = 8245.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8267.2194154169429
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: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 5837.218010
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 3780.818560
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/2641fff9-65b7-4c2d-800a-b73f0fd786f9/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2641fff9-65b7-4c2d-800a-b73f0fd786f9/NaCl/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        1 |        0 |        1
     875 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 758.85 K
Uncertainty = 3298.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 758.84672341199996 3309.2065375980087
500 1 0 1
750 1 0 1
875 0 1 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 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
750, 750, 4
Adaptive temp step = 100
750
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 1442.655271
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 4339.491690
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 5279.655190
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 306.516952
Converged!
Now running full trajectory...
Completed!
==============================
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 = 3044.379112
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 = 2744.599255
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 = 3091.475450
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/2641fff9-65b7-4c2d-800a-b73f0fd786f9/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2641fff9-65b7-4c2d-800a-b73f0fd786f9/NaCl/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        4 |        0 |        4
     875 |        0 |        4 |        4
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 812.05 K
Uncertainty = 34.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 811.72445851445491 33.983563401570400
500 1 0 1
750 4 0 4
875 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
 current fit
           1   811.72445851445491        33.983563401570400     
 possibilities:
 current fit
           0   811.72445851445491        33.983563401570400     
 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  -3.425048         0.125478          978.386563   32.047294            580.768124    0.00000344    up          6.350e-05           P1 (1)
1500/1  -3.355064         0.191607          1494.010755  34.483701            2961.223546   0.00000272    up          8.740e-05           P1 (1)
2000/1  -3.293082         0.255772          1994.317550  36.802914            3082.738915   0.00000170    up          2.650e-04           P1 (1)
500/1   -3.597580         0.063935          498.521145   25.009636            -632.065339   0.00000020    up          5.810e-08           P1 (1)
750/1   -3.541947         0.096596          753.185870   27.287256            -2887.601257  -0.00000254   down        8.190e-08           P1 (1)
750/2   -3.551139         0.095861          747.454923   26.516156            -177.204246   -0.00000256   down        2.780e-08           P1 (1)
750/3   -3.549856         0.095130          741.752909   26.714303            -869.674256   -0.00000241   down        2.280e-08           P1 (1)
750/4   -3.536704         0.095591          745.344109   27.559414            -2760.773846  -0.00000355   down        1.530e-07           P1 (1)
875/1   -3.451654         0.111325          868.032718   30.891025            915.859780    0.00000322    up          2.630e-05           P1 (1)
875/2   -3.473847         0.111384          868.486803   29.395995            2373.182090   0.00000584    up          2.470e-05           P1 (1)
875/3   -3.446018         0.111658          870.626436   31.136279            595.678865    0.00000477    up          6.610e-05           P1 (1)
875/4   -3.445628         0.110844          864.277263   31.452376            1160.954030   0.00000380    up          4.610e-05           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/2641fff9-65b7-4c2d-800a-b73f0fd786f9/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2641fff9-65b7-4c2d-800a-b73f0fd786f9/NaCl/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        4 |        0 |        4
     875 |        0 |        4 |        4
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 811.90 K
Uncertainty = 34.04 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/2641fff9-65b7-4c2d-800a-b73f0fd786f9/NaCl/Dir_lammps/cost_table.out
Collected 45 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 45
Total wall time                 = 2:22:58
Total seconds                  = 8578
Total GPU hours                = 2.38
====================================

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 811.8966802932663
STD_LMP = 34.04021154130798
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.54731781
  PBE_energy_eV_per_atom = -3.23598833
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 4.43514108e-03 eV/atom
  SEM_PBE_solid = 5.82065412e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.45068258
  PBE_energy_eV_per_atom = -3.11539695
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 4.80611384e-03 eV/atom
  SEM_PBE_liquid = 4.43243550e-03 eV/atom
DH_LMP_raw_PBE = 0.09663523 eV/atom
DH_LMP_PBE = 0.09663523 eV/atom
DH_PBE = 0.12059138 eV/atom
STD_DH_LMP_PBE = 6.53981701e-03 eV/atom
STD_DH_PBE = 7.31618062e-03 eV/atom
COV_DH_PBE_LMP = 4.58442555e-05 (eV/atom)^2
DH_raw_PBE = 0.12059138 eV/atom
MT_PBE = 1013.16818541 K
STD_PBE = 46.98490877 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 811.8966802932663
STD_LMP = 34.04021154130798
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.54731781
  R2SCAN_energy_eV_per_atom = -6.70196672
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 4.43514108e-03 eV/atom
  SEM_R2SCAN_solid = 7.04569556e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.45068258
  R2SCAN_energy_eV_per_atom = -6.56233929
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 4.80611384e-03 eV/atom
  SEM_R2SCAN_liquid = 5.87349948e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.09663523 eV/atom
DH_LMP_R2SCAN = 0.09663523 eV/atom
DH_R2SCAN = 0.13962743 eV/atom
STD_DH_LMP_R2SCAN = 6.53981701e-03 eV/atom
STD_DH_R2SCAN = 9.17277613e-03 eV/atom
COV_DH_R2SCAN_LMP = 5.88418621e-05 (eV/atom)^2
DH_raw_R2SCAN = 0.13962743 eV/atom
MT_R2SCAN = 1173.10258976 K
STD_R2SCAN = 51.55923835 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 2641fff9-65b7-4c2d-800a-b73f0fd786f9

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files