SLUSCHI Job 9a2028ef-9685-4fed-9676-be73e4f9a64e

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.00709278 ± 0.0104 eV/atom 0.684349 ± 1.01 kJ/mol of atoms	2.60795e-06 ± 3.83e-06 eV/(atom K) 0.251629 ± 0.37 J/(mol of atoms K)
PBE	0.00242031 ± 0.0121 eV/atom 0.233524 ± 1.17 kJ/mol of atoms	Inherited from matched uMLIP estimate 0.251629 ± 0.37 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.00709278 ± 0.0104 eV/atom 0.684349 ± 1.01 kJ/mol of atoms	2.60795e-06 ± 3.83e-06 eV/(atom K) 0.251629 ± 0.37 J/(mol of atoms K)
R2SCAN	0.00912828 ± 0.0125 eV/atom 0.880745 ± 1.21 kJ/mol of atoms	Inherited from matched uMLIP estimate 0.251629 ± 0.37 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)	30.7494 J/(mol of atoms K) 0.000318696 eV/(atom K)	30.7494 J/(mol of atoms K) 0.000318696 eV/(atom K)
uMLIP (R2SCAN sample set)	30.7494 J/(mol of atoms K) 0.000318696 eV/(atom K)	30.7494 J/(mol of atoms K) 0.000318696 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:
   0.0000000000000000        0.0000000000000000       -11.357743160000000     
   7.2914838599999996        7.5775349700000003        0.0000000000000000     
   7.2914868899999998       -7.5775349700000003        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.358    10.516    10.516    92.204    90.000    90.000
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   0.0000000000000000        6.8573133495450508E-002   6.8573133495450508E-002
   0.0000000000000000        6.5984532683495786E-002  -6.5984505263418494E-002
  -8.8045660648660068E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   60   60 total:  120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/9a2028ef-9685-4fed-9676-be73e4f9a64e/WC/Dir_lammps
['W', 'C']
elements: ['W', 'C']
counts: [60, 60]
solid atom IDs: 1:120
liquid atom IDs: 121:240
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 = -23832.215400
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 20679.628760
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -1877.929495
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 26149.802800
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -68628.285700
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -22868.432400
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 26149.748800
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = 964.289566
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.9999999999999999
==============================
Iteration 1
Current scale = 0.9999999999999999
Pressure = 86776.062600
New scale = 1.0099999999999998
==============================
Iteration 2
Current scale = 1.0099999999999998
Pressure = 8239.410560
New scale = 1.0199999999999998
==============================
Iteration 3
Current scale = 1.0199999999999998
Pressure = -88438.067700
Step reduced to 0.005
New scale = 1.015
==============================
Iteration 4
Current scale = 1.015
Pressure = -50521.801100
New scale = 1.01
==============================
Iteration 5
Current scale = 1.01
Pressure = -16319.450600
New scale = 1.0050000000000001
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 150344.538000
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 63788.855700
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = 8887.626250
New scale = 1.0350000000000001
==============================
Iteration 4
Current scale = 1.0350000000000001
Pressure = -59652.236200
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 5
Current scale = 1.0300000000000002
Pressure = -38739.733500
New scale = 1.0250000000000004
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/9a2028ef-9685-4fed-9676-be73e4f9a64e/WC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9a2028ef-9685-4fed-9676-be73e4f9a64e/WC/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 = 6630.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6627.7143904801214
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: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 49600.626800
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -14787.077630
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = 10507.197574
Step reduced to 0.0025
New scale = 1.0325000000000004
==============================
Iteration 4
Current scale = 1.0325000000000004
Pressure = 6049.020350
New scale = 1.0350000000000004
==============================
Iteration 5
Current scale = 1.0350000000000004
Pressure = -16821.566010
Step reduced to 0.00125
New scale = 1.0337500000000004
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9a2028ef-9685-4fed-9676-be73e4f9a64e/WC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9a2028ef-9685-4fed-9676-be73e4f9a64e/WC/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 = 10812.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10822.127867614243
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: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 34368.423800
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -19560.084338
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = -11364.394615
New scale = 1.0250000000000006
==============================
Iteration 4
Current scale = 1.0250000000000006
Pressure = 30390.276500
Step reduced to 0.0025
New scale = 1.0275000000000005
==============================
Iteration 5
Current scale = 1.0275000000000005
Pressure = 16222.659960
New scale = 1.0300000000000005
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9a2028ef-9685-4fed-9676-be73e4f9a64e/WC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9a2028ef-9685-4fed-9676-be73e4f9a64e/WC/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 = 10444.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10436.644535183921
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: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = -10345.953645
Step reduced to 0.005
New scale = 1.0250000000000006
==============================
Iteration 2
Current scale = 1.0250000000000006
Pressure = 37484.410000
Step reduced to 0.0025
New scale = 1.0275000000000005
==============================
Iteration 3
Current scale = 1.0275000000000005
Pressure = 13145.956294
New scale = 1.0300000000000005
==============================
Iteration 4
Current scale = 1.0300000000000005
Pressure = -3513.902610
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 4775.215270
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = -967.295559
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: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = -6850.176750
Step reduced to 0.005
New scale = 1.0287500000000005
==============================
Iteration 2
Current scale = 1.0287500000000005
Pressure = 24851.767850
Step reduced to 0.0025
New scale = 1.0312500000000004
==============================
Iteration 3
Current scale = 1.0312500000000004
Pressure = 7752.181990
New scale = 1.0337500000000004
==============================
Iteration 4
Current scale = 1.0337500000000004
Pressure = 6966.916510
New scale = 1.0362500000000003
==============================
Iteration 5
Current scale = 1.0362500000000003
Pressure = -14004.936240
Step reduced to 0.00125
New scale = 1.0350000000000004
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -13106.654340
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = 18514.915900
Step reduced to 0.0025
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = 8170.282810
New scale = 1.0350000000000004
==============================
Iteration 4
Current scale = 1.0350000000000004
Pressure = 666.371800
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 = -10088.418450
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = 18778.225690
Step reduced to 0.0025
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = 27900.534600
New scale = 1.0350000000000004
==============================
Iteration 4
Current scale = 1.0350000000000004
Pressure = -5132.317220
Step reduced to 0.00125
New scale = 1.0337500000000004
==============================
Iteration 5
Current scale = 1.0337500000000004
Pressure = 15472.756213
Step reduced to 0.000625
New scale = 1.0343750000000005
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9a2028ef-9685-4fed-9676-be73e4f9a64e/WC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9a2028ef-9685-4fed-9676-be73e4f9a64e/WC/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 3
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 |        4 |        0 |        4
    2800 |        1 |        3 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2779.36 K
Uncertainty = 9205.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2779.3590520720004 9206.8386157617988
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 1 3 4
=== 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
next job: 1 MD duplicate(s) at 3200.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0343750000000005
==============================
Iteration 1
Current scale = 1.0343750000000005
Pressure = 22491.002800
New scale = 1.0443750000000005
==============================
Iteration 2
Current scale = 1.0443750000000005
Pressure = -29535.707730
Step reduced to 0.005
New scale = 1.0393750000000006
==============================
Iteration 3
Current scale = 1.0393750000000006
Pressure = -17705.340570
New scale = 1.0343750000000007
==============================
Iteration 4
Current scale = 1.0343750000000007
Pressure = 13917.936440
Step reduced to 0.0025
New scale = 1.0368750000000007
==============================
Iteration 5
Current scale = 1.0368750000000007
Pressure = 7036.263300
New scale = 1.0393750000000006
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9a2028ef-9685-4fed-9676-be73e4f9a64e/WC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9a2028ef-9685-4fed-9676-be73e4f9a64e/WC/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 4
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 |        4 |        0 |        4
    2800 |        1 |        3 |        4
    3200 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2785.08 K
Uncertainty = 9007.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2785.0791247617026 9016.2890271272518
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 1 3 4
3200 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
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0393750000000006
==============================
Iteration 1
Current scale = 1.0393750000000006
Pressure = -14010.032340
Step reduced to 0.005
New scale = 1.0343750000000007
==============================
Iteration 2
Current scale = 1.0343750000000007
Pressure = 12145.453660
Step reduced to 0.0025
New scale = 1.0368750000000007
==============================
Iteration 3
Current scale = 1.0368750000000007
Pressure = 3228.884990
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0368750000000007
==============================
Iteration 1
Current scale = 1.0368750000000007
Pressure = 22137.171990
New scale = 1.0468750000000007
==============================
Iteration 2
Current scale = 1.0468750000000007
Pressure = -37060.748470
Step reduced to 0.005
New scale = 1.0418750000000008
==============================
Iteration 3
Current scale = 1.0418750000000008
Pressure = -15552.904229
New scale = 1.0368750000000009
==============================
Iteration 4
Current scale = 1.0368750000000009
Pressure = 3673.322073
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0368750000000009
==============================
Iteration 1
Current scale = 1.0368750000000009
Pressure = 13893.438740
New scale = 1.0468750000000009
==============================
Iteration 2
Current scale = 1.0468750000000009
Pressure = -32725.133380
Step reduced to 0.005
New scale = 1.041875000000001
==============================
Iteration 3
Current scale = 1.041875000000001
Pressure = -10502.731190
New scale = 1.036875000000001
==============================
Iteration 4
Current scale = 1.036875000000001
Pressure = 6569.450890
Step reduced to 0.0025
New scale = 1.039375000000001
==============================
Iteration 5
Current scale = 1.039375000000001
Pressure = -4338.716690
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /data/qhong7/qhong7/sluschi_auto/9a2028ef-9685-4fed-9676-be73e4f9a64e/WC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9a2028ef-9685-4fed-9676-be73e4f9a64e/WC/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
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 |        4 |        0 |        4
    2800 |        1 |        3 |        4
    3200 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2720.03 K
Uncertainty = 110.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2719.7157074463703 110.53823749419604
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 1 3 4
3200 0 4 4
 current fit
           1   2719.7157074463703        110.53823749419604     
 possibilities:
 current fit
           0   2719.7157074463703        110.53823749419604     
 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  -11.080559        0.127829          993.067341   10.763959            -1051.972611   0.00000058    up          5.200e-10           P-6m2 (187)
1500/1  -10.928347        0.194341          1509.781835  10.966536            -5162.593755   -0.00000356   down        3.890e-08                      
2000/1  -10.601993        0.255988          1988.696535  11.502659            2541.080439    -0.00000572   down        4.860e-07           P1 (1)     
2400/1  -10.525744        0.309138          2401.604465  11.632783            12350.499045   -0.00000487   down        2.520e-06           P1 (1)     
2400/2  -10.501512        0.305407          2372.613805  11.733059            2866.903192    -0.00001160   down        2.970e-06           P1 (1)     
2400/3  -10.564485        0.310056          2408.736305  11.556565            17636.339695   -0.00000775   down        9.940e-07           P1 (1)     
2400/4  -10.528631        0.307732          2390.679290  11.665661            -807.788657    -0.00001171   down        2.230e-06           P1 (1)     
2800/1  -10.406269        0.363149          2821.195895  11.888294            -2069.341445   -0.00000735   down        6.660e-06           P1 (1)     
2800/2  -10.435005        0.362842          2818.814620  11.828810            -1501.144550   -0.00001031   down        8.310e-08           P1 (1)     
2800/3  -10.404607        0.364259          2829.821775  11.874551            -2126.433891   -0.00000988   down        6.080e-06           P1 (1)     
2800/4  -10.409267        0.359022          2789.136030  11.875759            -6176.537097   -0.00000724   down        4.580e-06           P1 (1)     
3200/1  -10.298795        0.411557          3197.266290  12.060556            -3623.703410   -0.00000120   down        1.490e-05           P1 (1)     
3200/2  -10.232773        0.401991          3122.948250  12.176956            2145.321760    0.00001300    up          1.210e-05           P1 (1)     
3200/3  -10.126056        0.407435          3165.246720  12.410816            7167.544170    0.00002714    up          2.030e-05           P1 (1)     
3200/4  -10.161357        0.409414          3180.618390  12.451326            -17900.138850  0.00000699    up          1.930e-05           P1 (1)     
500/1   -11.149835        0.064066          497.711359   10.662792            -754.225332    0.00000013    up          2.410e-09           P-6m2 (187)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/9a2028ef-9685-4fed-9676-be73e4f9a64e/WC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9a2028ef-9685-4fed-9676-be73e4f9a64e/WC/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
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 |        4 |        0 |        4
    2800 |        1 |        3 |        4
    3200 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2719.68 K
Uncertainty = 109.75 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/9a2028ef-9685-4fed-9676-be73e4f9a64e/WC/Dir_lammps/cost_table.out
Collected 81 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns)  = 81
Total wall time                 = 17:05:33
Total seconds                  = 61533
Total GPU hours                = 17.09
====================================

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2719.6797113351836
STD_LMP = 109.74535087139941
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -10.51038675
  PBE_energy_eV_per_atom = -10.52070353
  N_solid_PBE = 5
  SEM_lammps_solid_PBE = 7.65974963e-03 eV/atom
  SEM_PBE_solid = 8.70336527e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -10.40131139
  PBE_energy_eV_per_atom = -10.41630064
  N_liquid_PBE = 3
  SEM_lammps_liquid_PBE = 7.06518058e-03 eV/atom
  SEM_PBE_liquid = 8.47719056e-03 eV/atom
DH_LMP_raw_PBE = 0.10907536 eV/atom
DH_LMP_PBE = 0.00709278 eV/atom
DH_PBE = 0.00242031 eV/atom
STD_DH_LMP_PBE = 1.04205826e-02 eV/atom
STD_DH_PBE = 1.21495402e-02 eV/atom
COV_DH_PBE_LMP = 1.23773197e-04 (eV/atom)^2
Cp_solid_PBE = 3.18695573e-04 eV/atom/K
Cp_liquid_PBE = 3.18695573e-04 eV/atom/K
Cp_avg_PBE = 3.18695573e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.10440289 eV/atom
MT_PBE = 928.05114077 K
STD_PBE = 3338.23841673 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2719.6797113351836
STD_LMP = 109.74535087139941
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -10.51038675
  R2SCAN_energy_eV_per_atom = -30.06537085
  N_solid_R2SCAN = 5
  SEM_lammps_solid_R2SCAN = 7.65974963e-03 eV/atom
  SEM_R2SCAN_solid = 8.96371381e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -10.40131139
  R2SCAN_energy_eV_per_atom = -29.95425999
  N_liquid_R2SCAN = 3
  SEM_lammps_liquid_R2SCAN = 7.06518058e-03 eV/atom
  SEM_R2SCAN_liquid = 8.71200406e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.10907536 eV/atom
DH_LMP_R2SCAN = 0.00709278 eV/atom
DH_R2SCAN = 0.00912828 eV/atom
STD_DH_LMP_R2SCAN = 1.04205826e-02 eV/atom
STD_DH_R2SCAN = 1.24998872e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.28018213e-04 (eV/atom)^2
Cp_solid_R2SCAN = 3.18695573e-04 eV/atom/K
Cp_liquid_R2SCAN = 3.18695573e-04 eV/atom/K
Cp_avg_R2SCAN = 3.18695573e-04 eV/atom/K
DeltaT_R2SCAN = 320.00 K
DH_raw_R2SCAN = 0.11111086 eV/atom
MT_R2SCAN = 3500.17931164 K
STD_R2SCAN = 994.46161416 K
=== DFT corrections end ===

Submitted POSCAR

W1 C1
1.0
   2.9165941499999999   -0.0000000000000000    0.0000000000000000
  -1.4582975800000000    2.5258449900000000   -0.0000000000000000
  -0.0000000000000000    0.0000000000000000    2.8394357900000000
W C
1 1
direct
  -0.0000000000000000    0.0000000000000000   -0.0000000000000000 W
   0.6666670000000000    0.3333330000000000    0.5000000000000000 C

Returned Output Files

No output files have been received yet.

Job 9a2028ef-9685-4fed-9676-be73e4f9a64e

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files