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Job 92e8a59a-0075-4ef4-8d07-06f70d7e3719

Job Information

Name
Cs
MLP
mace-mpa-0-medium
Space group
Im-3m (229)
Materials Project
mp-1
Status
Completed
Worker
sol-login04-223128
Created
20260513 10:36:55
Updated
20261015 15:10:43

Melting Temperature

uMLIP: 50 +/- 3 K
PBE-corrected MT: 355 K
Reported uncertainties are propagated standard errors from the solid/liquid enthalpy sampling and the uncorrected melting-temperature uncertainty.
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Temperature Fit

Download MPFit Figure
MPFit

Melting Thermodynamics

Method / sample set ΔH ΔS estimate
uMLIP (PBE sample set)
0.00767838 eV/atom
0.740851 kJ/mol of atoms
0.000153512 eV/(atom K)
14.8116 J/(mol of atoms K)
PBE
0.0544563 eV/atom
5.25424 kJ/mol of atoms
Inherited from matched uMLIP estimate
14.8116 J/(mol of atoms K)
uMLIP (R2SCAN sample set)
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
R2SCAN
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— 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 ΔHuMLIP/Tm,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 Cp,solid Cp,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

Vsolid [ų/atom] Vliquid [ų/atom] ΔV [ų/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)
====================================================================================================
*** Generate a supercell from the current unitcell ***
The supercell is:
  -2.5543810800000002        13.272953950000002        9.0310973299999997     
  -12.771905030000001        4.4243180800000008       -9.0310994700000009     
  -10.217524100000000       -8.8486360700000013        9.0311037499999998     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    16.256    16.256    16.256    87.878    92.123    87.878
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
  -9.3210489839218400E-003  -4.6605275988984569E-002  -3.7284211544112378E-002
   4.8433623778873773E-002   1.6144529308622080E-002  -3.2289067691102000E-002
   3.6909493785856499E-002  -3.6909493618778960E-002   3.6909493035153833E-002
In SUPER-cell, number of atoms:   35 total:   35
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/Dir_lammps
['Cs']
elements: ['Cs']
counts: [35]
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
Start running job (temp, id) 500 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3701.931080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 4504.865890
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 5783.655730
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 5538.788000
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 5296.729060
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 5056.488390
New scale = 1.04
==============================
Iteration 5
Current scale = 1.04
Pressure = 4688.149480
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 6851.279250
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 6515.940710
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 6181.171590
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 5853.300910
New scale = 1.04
==============================
Iteration 5
Current scale = 1.04
Pressure = 5459.653750
New scale = 1.05
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 0
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 0.00 K
Uncertainty = 2291.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 2287.4894379015341
500 0 1 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 250.0 K
250, 250, 1
Adaptive temp step = 100
Start running job (temp, id) 250 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2881.436210
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 0
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     250 |        0 |        1 |        1
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 0.00 K
Uncertainty = 875.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 877.00159807950752
250 0 1 1
500 0 1 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 125.0 K
125, 125, 1
Adaptive temp step = 100
Start running job (temp, id) 125 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2286.891490
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 0
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     125 |        0 |        1 |        1
     250 |        0 |        1 |        1
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 338.29 K
Uncertainty = 372.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 337.85470979998973 372.88984941783366
125 0 1 1
250 0 1 1
500 0 1 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 62.5 K
62, 62, 1
Adaptive temp step = 100
Start running job (temp, id) 62 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2172.412440
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 0
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
      62 |        0 |        1 |        1
     125 |        0 |        1 |        1
     250 |        0 |        1 |        1
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 120.01 K
Uncertainty = 165.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 119.69078437248187 164.33563479782438
62 0 1 1
125 0 1 1
250 0 1 1
500 0 1 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 31.0 K
31, 31, 1
Adaptive temp step = 100
Start running job (temp, id) 31 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2116.369497
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
      31 |        1 |        0 |        1
      62 |        0 |        1 |        1
     125 |        0 |        1 |        1
     250 |        0 |        1 |        1
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 48.90 K
Uncertainty = 18.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 49.022009041011174 19.042075225729800
31 1 0 1
62 0 1 1
125 0 1 1
250 0 1 1
500 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 31.000000000000000 K
next job: 4 MD duplicate(s) at 62.000000000000000 K
31, 31, 4
Adaptive temp step = 100
Start running job (temp, id) 31 1100 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2141.024947
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 31 1200 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2136.633226
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 31 1300 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2139.972607
Converged!
Now running full trajectory...
Completed!
==============================
62, 62, 4
Adaptive temp step = 100
Start running job (temp, id) 62 1100 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2220.752970
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 62 1200 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2235.171150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 62 1300 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2259.475140
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 10
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
      31 |        4 |        0 |        4
      62 |        0 |        4 |        4
     125 |        0 |        1 |        1
     250 |        0 |        1 |        1
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 46.12 K
Uncertainty = 8.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 46.163553996426423 8.6898776384670189
31 4 0 4
62 0 4 4
125 0 1 1
250 0 1 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
 current fit
           1   46.163553996426423        8.6898776384670189     
 possibilities:
 current fit
           0   46.163553996426423        8.6898776384670189     
 possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 31.000000000000000 K
next job: 4 MD duplicate(s) at 62.000000000000000 K
next job: 4 MD duplicate(s) at 46.500000000000000 K
next job: 8 MD duplicate(s) at 31.000000000000000 K
31, 31, 4
Adaptive temp step = 100
62, 62, 4
Adaptive temp step = 100
46, 46, 4
Adaptive temp step = 100
Start running job (temp, id) 46 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2281.742640
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 46 1100 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2304.513200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 46 1200 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2310.804160
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 46 1300 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2323.463940
Converged!
Now running full trajectory...
Completed!
==============================
31, 31, 8
Adaptive temp step = 100
Start running job (temp, id) 31 1400 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2141.776202
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 31 1500 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2128.548470
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 31 1600 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2102.790009
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 31 1700 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2050.569599
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 10
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
      31 |        8 |        0 |        8
      46 |        4 |        0 |        4
      62 |        0 |        4 |        4
     125 |        0 |        1 |        1
     250 |        0 |        1 |        1
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 53.92 K
Uncertainty = 4.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 53.903320353860131 4.4698787213106357
31 8 0 8
46 4 0 4
62 0 4 4
125 0 1 1
250 0 1 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
 current fit
           1   53.903320353860131        4.4698787213106357     
 possibilities:
 current fit
           0   53.903320353860131        4.4698787213106357     
 possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 46.000000000000000 K
next job: 4 MD duplicate(s) at 62.000000000000000 K
next job: 4 MD duplicate(s) at 54.000000000000000 K
next job: 8 MD duplicate(s) at 46.000000000000000 K
46, 46, 4
Adaptive temp step = 100
62, 62, 4
Adaptive temp step = 100
54, 54, 4
Adaptive temp step = 100
Start running job (temp, id) 54 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2247.630550
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 54 1100 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2250.460740
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 54 1200 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2275.188450
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 54 1300 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2284.698090
Converged!
Now running full trajectory...
Completed!
==============================
46, 46, 8
Adaptive temp step = 100
Start running job (temp, id) 46 1400 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2309.944700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 46 1500 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2317.800120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 46 1600 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2289.312490
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 46 1700 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2274.410990
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/Dir_lammps/summary.out
Collected 30 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 14
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
      31 |        8 |        0 |        8
      46 |        8 |        0 |        8
      54 |        0 |        4 |        4
      62 |        0 |        4 |        4
     125 |        0 |        1 |        1
     250 |        0 |        1 |        1
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 50.03 K
Uncertainty = 2.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 50.018251608904748 2.2030721069105978
31 8 0 8
46 8 0 8
54 0 4 4
62 0 4 4
125 0 1 1
250 0 1 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
 current fit
           1   50.018251608904748        2.2030721069105978     
 possibilities:
 current fit
           0   50.018251608904748        2.2030721069105978     
 possibilities:
46, 46, 4
Adaptive temp step = 100

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 50.01825160890475
STD_LMP = 2.203072106910598
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -0.86980072
  PBE_energy_eV_per_atom = -0.82650262
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -0.86212234
  PBE_energy_eV_per_atom = -0.77204629
DH_LMP_raw_PBE = 0.00767838 eV/atom
DH_LMP_PBE = 0.00767838 eV/atom
DH_PBE = 0.05445633 eV/atom
DH_raw_PBE = 0.05445633 eV/atom
MT_PBE = 354.73784369 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 50.01825160890475
STD_LMP = 2.203072106910598
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
MT_R2SCAN = N/A
=== DFT corrections end ===
Submitted POSCAR 
Cs1
1.0
   5.1087620400000002    0.0000000100000000   -1.8062207500000000
  -2.5543810100000002    4.4243180200000003   -1.8062207500000000
  -0.0000000300000000   -0.0000000400000000    5.4186601100000003
Cs
1
direct
  -0.0000000000000000   -0.0000000000000000   -0.0000000000000000 Cs

Returned Output Files

No output files have been received yet.