SLUSCHI Job df0ee303-f060-4cf1-b631-885f250eb112

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.0563596 ± 0.0184 eV/atom 5.43787 ± 1.78 kJ/mol of atoms	2.31098e-05 ± 7.57e-06 eV/(atom K) 2.22975 ± 0.731 J/(mol of atoms K)
PBE	0.0501812 ± 0.018 eV/atom 4.84175 ± 1.74 kJ/mol of atoms	Inherited from matched uMLIP estimate 2.22975 ± 0.731 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.0563596 ± 0.0184 eV/atom 5.43787 ± 1.78 kJ/mol of atoms	2.31098e-05 ± 7.57e-06 eV/(atom K) 2.22975 ± 0.731 J/(mol of atoms K)
R2SCAN	0.0596341 ± 0.0205 eV/atom 5.75382 ± 1.97 kJ/mol of atoms	Inherited from matched uMLIP estimate 2.22975 ± 0.731 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)	27.6023 J/(mol of atoms K) 0.000286078 eV/(atom K)	27.6023 J/(mol of atoms K) 0.000286078 eV/(atom K)
uMLIP (R2SCAN sample set)	27.6023 J/(mol of atoms K) 0.000286078 eV/(atom K)	27.6023 J/(mol of atoms K) 0.000286078 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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
  -6.5687819200000002       -9.2896567200000000        7.5849700000000002     
  -3.2843878400000004        9.2896567499999989        9.4812186199999999     
  -12.042762420000001        3.0965522099999996       -5.6887336200000007     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    13.674    13.674    13.674    85.588    87.796    87.796
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
  -3.2292343067988581E-002  -1.1532991470802702E-002  -6.2278055283185689E-002
  -5.2192294462120883E-002   5.0561274896447135E-002   1.4679104147045654E-002
   3.9951396210967112E-002   5.1936814681748829E-002  -3.5956256263870279E-002
In SUPER-cell, number of atoms:   66   66 total:  132
POSCAR_STRCT atoms = 132
Accepted radius = 14 with 132 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/df0ee303-f060-4cf1-b631-885f250eb112/ThC/Dir_lammps
['Th', 'C']
elements: ['Th', 'C']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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 = -129.709877
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 18359.671100
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -11562.892190
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 1805.112642
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 31469.620300
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 3445.799567
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 18741.952410
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 109.335310
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/df0ee303-f060-4cf1-b631-885f250eb112/ThC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/df0ee303-f060-4cf1-b631-885f250eb112/ThC/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2044.93 K
Uncertainty = 6616.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6626.8313812880779
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 19706.146300
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = 949.314810
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/df0ee303-f060-4cf1-b631-885f250eb112/ThC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/df0ee303-f060-4cf1-b631-885f250eb112/ThC/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2050.41 K
Uncertainty = 10806.84 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10824.569348775405
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 10891.943570
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -4221.712150
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/df0ee303-f060-4cf1-b631-885f250eb112/ThC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/df0ee303-f060-4cf1-b631-885f250eb112/ThC/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2400 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2452.14 K
Uncertainty = 10426.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10440.379792358548
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -3704.943630
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -5383.437370
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 3139.266785
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 7962.006110
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -12323.941130
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = -6339.760920
New scale = 1.0300000000000005
==============================
Iteration 4
Current scale = 1.0300000000000005
Pressure = 6148.107420
Step reduced to 0.0025
New scale = 1.0325000000000004
==============================
Iteration 5
Current scale = 1.0325000000000004
Pressure = -2898.279718
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 6084.921410
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = -14221.073880
Step reduced to 0.005
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = -1938.927970
Converged!
Now running full trajectory...

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2438.777533561924
STD_LMP = 45.05282967570553
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -8.16569615
  PBE_energy_eV_per_atom = -8.21240757
  N_solid_PBE = 6
  SEM_lammps_solid_PBE = 1.69624474e-02 eV/atom
  SEM_PBE_solid = 1.64233867e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.07119287
  PBE_energy_eV_per_atom = -8.12408268
  N_liquid_PBE = 6
  SEM_lammps_liquid_PBE = 7.23499516e-03 eV/atom
  SEM_PBE_liquid = 7.47825229e-03 eV/atom
DH_LMP_raw_PBE = 0.09450328 eV/atom
DH_LMP_PBE = 0.05635960 eV/atom
DH_PBE = 0.05018120 eV/atom
STD_DH_LMP_PBE = 1.84409809e-02 eV/atom
STD_DH_PBE = 1.80458275e-02 eV/atom
COV_DH_PBE_LMP = 3.30610770e-04 (eV/atom)^2
Cp_solid_PBE = 2.86077652e-04 eV/atom/K
Cp_liquid_PBE = 2.86077652e-04 eV/atom/K
Cp_avg_PBE = 2.86077652e-04 eV/atom/K
DeltaT_PBE = 133.33 K
DH_raw_PBE = 0.08832488 eV/atom
MT_PBE = 2171.42741543 K
STD_PBE = 117.49235097 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 2438.777533561924
STD_LMP = 45.05282967570553
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -8.16569615
  R2SCAN_energy_eV_per_atom = -41.68738562
  N_solid_R2SCAN = 6
  SEM_lammps_solid_R2SCAN = 1.69624474e-02 eV/atom
  SEM_R2SCAN_solid = 1.85668011e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -8.07119287
  R2SCAN_energy_eV_per_atom = -41.58960779
  N_liquid_R2SCAN = 6
  SEM_lammps_liquid_R2SCAN = 7.23499516e-03 eV/atom
  SEM_R2SCAN_liquid = 8.57592063e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.09450328 eV/atom
DH_LMP_R2SCAN = 0.05635960 eV/atom
DH_R2SCAN = 0.05963415 eV/atom
STD_DH_LMP_R2SCAN = 1.84409809e-02 eV/atom
STD_DH_R2SCAN = 2.04517119e-02 eV/atom
COV_DH_R2SCAN_LMP = 3.76330048e-04 (eV/atom)^2
Cp_solid_R2SCAN = 2.86077652e-04 eV/atom/K
Cp_liquid_R2SCAN = 2.86077652e-04 eV/atom/K
Cp_avg_R2SCAN = 2.86077652e-04 eV/atom/K
DeltaT_R2SCAN = 133.33 K
DH_raw_R2SCAN = 0.09777783 eV/atom
MT_R2SCAN = 2580.47304747 K
STD_R2SCAN = 84.68782152 K
=== DFT corrections end ===
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -5232.437300
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = 4772.564020
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 5415.643262
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -13725.161421
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = -137.880051
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/df0ee303-f060-4cf1-b631-885f250eb112/ThC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/df0ee303-f060-4cf1-b631-885f250eb112/ThC/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
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2400 |        3 |        1 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2415.39 K
Uncertainty = 8687.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2415.3869889735997 8620.1940726045250
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 3 1 4
2800 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 3278.076975
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 2882.936460
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 4440.659180
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /data/qhong7/qhong7/sluschi_auto/df0ee303-f060-4cf1-b631-885f250eb112/ThC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/df0ee303-f060-4cf1-b631-885f250eb112/ThC/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csLabel counts:
solid = 10
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        3 |        1 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2502.20 K
Uncertainty = 178.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2500.8856083202577 176.78728395469327
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 0 4 4
 current fit
           1   2500.8856083202577        176.78728395469327     
 possibilities:
 current fit
           0   2500.8856083202577        176.78728395469327     
 possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 8 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 5663.310510
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = -10831.289810
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = -3775.185930
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -4155.207100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -4616.569868
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -3670.324100
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 8
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1400 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 2649.183750
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -654.939405
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 926.155915
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 3113.412231
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/df0ee303-f060-4cf1-b631-885f250eb112/ThC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/df0ee303-f060-4cf1-b631-885f250eb112/ThC/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 10
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        6 |        2 |        8
    2600 |        0 |        4 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2439.05 K
Uncertainty = 45.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2438.5442580286576 45.041966291739456
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 6 2 8
2600 0 4 4
2800 0 4 4
 current fit
           1   2438.5442580286576        45.041966291739456     
 possibilities:
 current fit
           0   2438.5442580286576        45.041966291739456     
 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  -8.464268         0.127979          993.849945   19.814713            138.831496    0.00000007    up          1.130e-07           P1 (1)
1500/1  -8.355519         0.194936          1513.827210  20.606676            321.562169    -0.00000089   down        4.770e-08           P1 (1)
2000/1  -8.218682         0.258169          2004.875005  21.022974            1568.120401   -0.00000752   down        2.050e-06           P1 (1)
2000/2  -8.252433         0.255956          1987.694305  21.049981            -1520.950281  -0.00001200   down        8.430e-07           P1 (1)
2000/3  -8.255091         0.258737          2009.288430  21.067411            -335.925977   -0.00001379   down        1.780e-06           P1 (1)
2000/4  -8.267788         0.259550          2015.604765  20.869749            1728.364763   -0.00000721   down        7.410e-08           P1 (1)
2400/1  -8.136526         0.308896          2398.810450  21.328051            2420.390921   -0.00000810   down        1.480e-06           P1 (1)
2400/2  -8.105632         0.308447          2395.320710  21.195400            3446.347517   0.00000070    up          7.870e-06           P1 (1)
2400/3  -8.190003         0.308555          2396.162170  21.232043            -3619.414411  -0.00000817   down        3.800e-07           P1 (1)
2400/4  -8.153737         0.314479          2442.163035  21.320422            -507.837455   -0.00000459   down        3.280e-07           P1 (1)
2400/5  -8.189434         0.309052          2400.022435  21.155538            -1647.761397  -0.00001467   down        1.020e-06           P1 (1)
2400/6  -8.126338         0.310021          2407.548540  21.463097            -2592.529788  -0.00000282   down        6.900e-06           P1 (1)
2400/7  -8.133886         0.307334          2386.678395  21.518736            -61.676570    -0.00000915   down        1.620e-06           P1 (1)
2400/8  -8.194421         0.307000          2384.087190  21.217423            -448.164719   -0.00001301   down        9.300e-07           P1 (1)
2600/1  -8.039516         0.337284          2619.267165  21.865608            -141.918190   -0.00000499   down        1.200e-05           P1 (1)
2600/2  -8.071340         0.333424          2589.286525  21.523692            2984.368365   -0.00000387   down        6.970e-06           P1 (1)
2600/3  -8.026855         0.335981          2609.146105  21.952856            791.013355    0.00000462    up          1.120e-05           P1 (1)
2600/4  -8.072817         0.333685          2591.314835  21.600872            2492.783136   -0.00000449   down        7.660e-06           P1 (1)
2800/1  -7.991853         0.362327          2813.742685  22.072919            1357.905029   0.00000261    up          1.630e-05           P1 (1)
2800/2  -7.949082         0.359237          2789.747065  22.087249            4265.849489   0.00001052    up          1.650e-05           P1 (1)
2800/3  -7.983890         0.359975          2795.473730  22.126765            1688.810137   0.00000457    up          9.160e-06           P1 (1)
2800/4  -8.035555         0.363425          2822.265990  21.863219            773.008380    -0.00000518   down        7.890e-06           P1 (1)
500/1   -8.531625         0.064124          497.969550   19.476273            630.618286    0.00000023    up          3.750e-08           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/df0ee303-f060-4cf1-b631-885f250eb112/ThC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/df0ee303-f060-4cf1-b631-885f250eb112/ThC/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 10
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        6 |        2 |        8
    2600 |        0 |        4 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2438.78 K
Uncertainty = 45.05 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/df0ee303-f060-4cf1-b631-885f250eb112/ThC/Dir_lammps/cost_table.out
Collected 64 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns)  = 64
Total wall time                 = 2:50:15
Total seconds                  = 10215
Total GPU hours                = 2.84
====================================

Submitted POSCAR

Th1 C1
1.0
   3.2843899400000001    0.0000000100000000    1.8962445400000001
   1.0947973400000000    3.0965522499999998    1.8962445400000001
   0.0000000100000000    0.0000000100000000    3.7924870400000001
Th C
1 1
direct
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Th
  -0.0000000000000000    0.0000000000000000    0.0000000000000000 C

Returned Output Files

No output files have been received yet.

Job df0ee303-f060-4cf1-b631-885f250eb112

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files