SLUSCHI Job dc378b81-29c0-4ede-a733-79a0de66c66a

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.592014 ± 0.021 eV/atom 57.1207 ± 2.03 kJ/mol of atoms	0.000155894 ± 7.03e-06 eV/(atom K) 15.0415 ± 0.679 J/(mol of atoms K)
PBE	0.522057 ± 0.0211 eV/atom 50.3708 ± 2.04 kJ/mol of atoms	Inherited from matched uMLIP estimate 15.0415 ± 0.679 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.592014 ± 0.021 eV/atom 57.1207 ± 2.03 kJ/mol of atoms	0.000155894 ± 7.03e-06 eV/(atom K) 15.0415 ± 0.679 J/(mol of atoms K)
R2SCAN	0.567968 ± 0.023 eV/atom 54.8006 ± 2.22 kJ/mol of atoms	Inherited from matched uMLIP estimate 15.0415 ± 0.679 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:
  -6.4713784600000004        6.7252540800000000        6.4063393699999995     
  -9.0599298700000013       -2.2417513299999996       -6.4063373599999993     
  -2.5885514100000000       -8.9670054799999992        6.4063454000000002     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.320    11.320    11.320    88.877    91.124    88.877
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
  -4.9527737277127740E-002  -6.9338864624844981E-002  -1.9811086945241311E-002
   5.1470769562438415E-002  -1.7156938546923423E-002  -6.8627638130224225E-002
   5.2031783762921037E-002  -5.2031783637942343E-002   5.2031783325495629E-002
In SUPER-cell, number of atoms:   91 total:   91
POSCAR_STRCT atoms = 91
Accepted radius = 11 with 91 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/dc378b81-29c0-4ede-a733-79a0de66c66a/W/Dir_lammps
['W']
elements: ['W']
counts: [91]
solid atom IDs: 1:91
liquid atom IDs: 92:182
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 = -22280.272700
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 8549.268100
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -7107.052660
Step reduced to 0.00125
New scale = 0.99625
==============================
Iteration 4
Current scale = 0.99625
Pressure = 660.165620
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.99625
==============================
Iteration 1
Current scale = 0.99625
Pressure = 15656.224240
New scale = 1.0062499999999999
==============================
Iteration 2
Current scale = 1.0062499999999999
Pressure = -55011.915300
Step reduced to 0.005
New scale = 1.00125
==============================
Iteration 3
Current scale = 1.00125
Pressure = -21125.615760
New scale = 0.99625
==============================
Iteration 4
Current scale = 0.99625
Pressure = 15656.233980
Step reduced to 0.0025
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = -2988.987300
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 15646.177650
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -53129.766000
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -20675.578090
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 15646.176780
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = -2971.483390
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00125
==============================
Iteration 1
Current scale = 1.00125
Pressure = 41881.006200
New scale = 1.01125
==============================
Iteration 2
Current scale = 1.01125
Pressure = -24094.104940
Step reduced to 0.005
New scale = 1.00625
==============================
Iteration 3
Current scale = 1.00625
Pressure = 7372.555470
Step reduced to 0.0025
New scale = 1.00875
==============================
Iteration 4
Current scale = 1.00875
Pressure = -8915.481857
Step reduced to 0.00125
New scale = 1.0075
==============================
Iteration 5
Current scale = 1.0075
Pressure = -904.524050
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/dc378b81-29c0-4ede-a733-79a0de66c66a/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/dc378b81-29c0-4ede-a733-79a0de66c66a/W/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 = 6631.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6614.2951222887650
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: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 80808.727100
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = 16500.179760
New scale = 1.0275
==============================
Iteration 3
Current scale = 1.0275
Pressure = -33221.553200
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 4
Current scale = 1.0225000000000002
Pressure = -9731.698130
New scale = 1.0175000000000003
==============================
Iteration 5
Current scale = 1.0175000000000003
Pressure = 16579.456970
Step reduced to 0.0025
New scale = 1.0200000000000002
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/dc378b81-29c0-4ede-a733-79a0de66c66a/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/dc378b81-29c0-4ede-a733-79a0de66c66a/W/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
    2800 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2859.99 K
Uncertainty = 9747.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9749.8088209844445
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 44375.092750
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -6530.485852
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = 16751.432900
Step reduced to 0.0025
New scale = 1.0275000000000003
==============================
Iteration 4
Current scale = 1.0275000000000003
Pressure = 7116.319530
New scale = 1.0300000000000002
==============================
Iteration 5
Current scale = 1.0300000000000002
Pressure = -6679.881968
Step reduced to 0.00125
New scale = 1.0287500000000003
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/dc378b81-29c0-4ede-a733-79a0de66c66a/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/dc378b81-29c0-4ede-a733-79a0de66c66a/W/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
    2800 |        1 |        0 |        1
    3600 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3687.32 K
Uncertainty = 12732.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12798.950665274233
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = 24022.263780
New scale = 1.0387500000000003
==============================
Iteration 2
Current scale = 1.0387500000000003
Pressure = -16319.409510
Step reduced to 0.005
New scale = 1.0337500000000004
==============================
Iteration 3
Current scale = 1.0337500000000004
Pressure = 6775.699050
Step reduced to 0.0025
New scale = 1.0362500000000003
==============================
Iteration 4
Current scale = 1.0362500000000003
Pressure = -5156.191720
Step reduced to 0.00125
New scale = 1.0350000000000004
==============================
Iteration 5
Current scale = 1.0350000000000004
Pressure = 610.341019
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/dc378b81-29c0-4ede-a733-79a0de66c66a/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/dc378b81-29c0-4ede-a733-79a0de66c66a/W/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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 |        1 |        0 |        1
    3600 |        1 |        0 |        1
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3690.31 K
Uncertainty = 17727.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17650.967122320235
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -22769.831390
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = 1674.078382
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/dc378b81-29c0-4ede-a733-79a0de66c66a/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/dc378b81-29c0-4ede-a733-79a0de66c66a/W/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 2
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 |        1 |        0 |        1
    3600 |        1 |        0 |        1
    4000 |        0 |        1 |        1
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3712.05 K
Uncertainty = 17732.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17702.278660616194
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = -15868.906370
Step reduced to 0.005
New scale = 1.0237500000000004
==============================
Iteration 2
Current scale = 1.0237500000000004
Pressure = 9969.905769
Step reduced to 0.0025
New scale = 1.0262500000000003
==============================
Iteration 3
Current scale = 1.0262500000000003
Pressure = -301.444787
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = 1128.363620
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = 12728.716400
New scale = 1.0362500000000003
==============================
Iteration 2
Current scale = 1.0362500000000003
Pressure = -36907.253270
Step reduced to 0.005
New scale = 1.0312500000000004
==============================
Iteration 3
Current scale = 1.0312500000000004
Pressure = -10720.939850
New scale = 1.0262500000000006
==============================
Iteration 4
Current scale = 1.0262500000000006
Pressure = 12294.902710
Step reduced to 0.0025
New scale = 1.0287500000000005
==============================
Iteration 5
Current scale = 1.0287500000000005
Pressure = 2108.424750
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 12514.307910
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -36720.338410
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = -14600.045440
New scale = 1.0300000000000007
==============================
Iteration 4
Current scale = 1.0300000000000007
Pressure = 9607.813720
Step reduced to 0.0025
New scale = 1.0325000000000006
==============================
Iteration 5
Current scale = 1.0325000000000006
Pressure = -2074.972900
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = -3059.756730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = -7071.618688
Step reduced to 0.005
New scale = 1.0275000000000007
==============================
Iteration 2
Current scale = 1.0275000000000007
Pressure = 14151.452550
Step reduced to 0.0025
New scale = 1.0300000000000007
==============================
Iteration 3
Current scale = 1.0300000000000007
Pressure = 10703.356410
New scale = 1.0325000000000006
==============================
Iteration 4
Current scale = 1.0325000000000006
Pressure = -2068.336690
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/dc378b81-29c0-4ede-a733-79a0de66c66a/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/dc378b81-29c0-4ede-a733-79a0de66c66a/W/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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
    2800 |        1 |        0 |        1
    3600 |        4 |        0 |        4
    4000 |        0 |        4 |        4
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3798.02 K
Uncertainty = 105.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3797.5373098801779 105.21310420315511
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 0 4 4
4400 0 1 1
 current fit
           1   3797.5373098801779        105.21310420315511     
 possibilities:
 current fit
           0   3797.5373098801779        105.21310420315511     
 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  -12.833485        0.126512          984.148212   16.473090            2393.721567    -0.00000027   down        4.990e-10           Im-3m (229)
1500/1  -12.767698        0.189866          1476.982715  16.622471            -1746.177951   0.00000010    up          2.360e-08           Im-3m (229)
2000/1  -12.692251        0.255253          1985.630750  16.858414            -15686.692395  0.00000342    up          8.360e-08           P1 (1)     
2800/1  -12.582809        0.360257          2802.470215  16.801903            30859.452700   -0.00000918   down        2.810e-08           P1 (1)     
3600/1  -12.307961        0.461232          3587.960230  17.655630            -12013.195436  -0.00004937   down        6.150e-08           P1 (1)     
3600/2  -12.403161        0.464576          3613.975955  17.201781            26883.511800   -0.00002149   down        6.920e-08           P1 (1)     
3600/3  -12.400847        0.457913          3562.138330  17.188670            30013.771550   -0.00001641   down        9.110e-08           P1 (1)     
3600/4  -12.321569        0.475288          3697.303920  17.755742            -30711.646250  -0.00005170   down        4.370e-07           P1 (1)     
4000/1  -11.799429        0.516788          4020.134830  19.076536            -22924.106950  0.00001627    up          8.940e-05           P1 (1)     
4000/2  -11.805012        0.510667          3972.515385  19.020999            -16947.645020  0.00001239    up          3.500e-05           P1 (1)     
4000/3  -11.801250        0.510084          3967.985950  18.933174            -8869.805300   0.00002383    up          4.780e-05           P1 (1)     
4000/4  -11.793706        0.510096          3968.076700  18.977035            -8995.032575   0.00001962    up          5.910e-05           P1 (1)     
4400/1  -11.732922        0.569154          4427.490810  19.327098            -23057.511550  0.00001526    up          7.750e-05           P1 (1)     
500/1   -12.895398        0.064850          504.474369   16.369681            -184.921687    -0.00000015   down        2.990e-09           Im-3m (229)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/dc378b81-29c0-4ede-a733-79a0de66c66a/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/dc378b81-29c0-4ede-a733-79a0de66c66a/W/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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
    2800 |        1 |        0 |        1
    3600 |        4 |        0 |        4
    4000 |        0 |        4 |        4
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3797.55 K
Uncertainty = 105.76 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/dc378b81-29c0-4ede-a733-79a0de66c66a/W/Dir_lammps/cost_table.out
Collected 69 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns)  = 69
Total wall time                 = 1:55:46
Total seconds                  = 6946
Total GPU hours                = 1.93
====================================

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3797.5487114856505
STD_LMP = 105.76274711254224
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -12.38562102
  PBE_energy_eV_per_atom = -12.44737540
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 1.85960116e-02 eV/atom
  SEM_PBE_solid = 1.89966479e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -11.79360659
  PBE_energy_eV_per_atom = -11.92531883
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 9.79425467e-03 eV/atom
  SEM_PBE_liquid = 9.23984533e-03 eV/atom
DH_LMP_raw_PBE = 0.59201442 eV/atom
DH_LMP_PBE = 0.59201442 eV/atom
DH_PBE = 0.52205656 eV/atom
STD_DH_LMP_PBE = 2.10175895e-02 eV/atom
STD_DH_PBE = 2.11245680e-02 eV/atom
COV_DH_PBE_LMP = 4.42044696e-04 (eV/atom)^2
DH_raw_PBE = 0.52205656 eV/atom
MT_PBE = 3348.79549808 K
STD_PBE = 95.47498277 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3797.5487114856505
STD_LMP = 105.76274711254224
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -12.38562102
  R2SCAN_energy_eV_per_atom = -50.78911328
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 1.85960116e-02 eV/atom
  SEM_R2SCAN_solid = 2.09025856e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -11.79360659
  R2SCAN_energy_eV_per_atom = -50.22114505
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 9.79425467e-03 eV/atom
  SEM_R2SCAN_liquid = 9.51206484e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.59201442 eV/atom
DH_LMP_R2SCAN = 0.59201442 eV/atom
DH_R2SCAN = 0.56796823 eV/atom
STD_DH_LMP_R2SCAN = 2.10175895e-02 eV/atom
STD_DH_R2SCAN = 2.29651358e-02 eV/atom
COV_DH_R2SCAN_LMP = 4.79627855e-04 (eV/atom)^2
DH_raw_R2SCAN = 0.56796823 eV/atom
MT_R2SCAN = 3643.30150085 K
STD_R2SCAN = 104.20528177 K
=== DFT corrections end ===

Submitted POSCAR

W1
1.0
   2.5885513900000001    0.0000000000000000   -0.9151922000000000
  -1.2942756900000001    2.2417513699999998   -0.9151922000000000
  -0.0000000000000000   -0.0000000100000000    2.7455745899999999
W
1
direct
   0.0000000000000000    0.0000000000000000   -0.0000000000000000 W

Returned Output Files

No output files have been received yet.

Job dc378b81-29c0-4ede-a733-79a0de66c66a

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files