SLUSCHI Job 19cd3daa-639b-4cc7-b52b-2ea1129978e5

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.640387 ± 0.0334 eV/atom 61.788 ± 3.22 kJ/mol of atoms	0.00017402 ± 1.06e-05 eV/(atom K) 16.7904 ± 1.02 J/(mol of atoms K)
PBE	0.558992 ± 0.0241 eV/atom 53.9345 ± 2.33 kJ/mol of atoms	Inherited from matched uMLIP estimate 16.7904 ± 1.02 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.640387 ± 0.0334 eV/atom 61.788 ± 3.22 kJ/mol of atoms	0.00017402 ± 1.06e-05 eV/(atom K) 16.7904 ± 1.02 J/(mol of atoms K)
R2SCAN	0.612031 ± 0.0278 eV/atom 59.052 ± 2.68 kJ/mol of atoms	Inherited from matched uMLIP estimate 16.7904 ± 1.02 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)	27.7521 J/(mol of atoms K) 0.00028763 eV/(atom K)	26.3987 J/(mol of atoms K) 0.000273604 eV/(atom K)
uMLIP (R2SCAN sample set)	27.7521 J/(mol of atoms K) 0.00028763 eV/(atom K)	26.3987 J/(mol of atoms K) 0.000273604 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]
17.1984 ± 0.0692	18.6643 ± 0.133	1.46593 ± 0.122

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
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/19cd3daa-639b-4cc7-b52b-2ea1129978e5/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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 500/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = -22280.2719
Pressure trial 2: scale=0.995
Pressure = 8549.26826
Pressure trial 3: scale=0.9974999999999999
Pressure = -7107.05173
Pressure trial 4: scale=0.99625
Pressure = 660.163589
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/1, step_param=1000
Pressure trial 1: scale=0.99625
Pressure = 15656.22794
Pressure trial 2: scale=1.0062499999999999
Pressure = -55011.9195
Pressure trial 3: scale=1.00125
Pressure = -21125.61979
Pressure trial 4: scale=0.99625
Pressure = 15656.22124
Pressure trial 5: scale=0.9987499999999999
Pressure = -2989.0011
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/1, step_param=1000
Pressure trial 1: scale=0.9987499999999999
Pressure = 15646.13816
Pressure trial 2: scale=1.0087499999999998
Pressure = -53129.8585
Pressure trial 3: scale=1.00375
Pressure = -20675.56797
Pressure trial 4: scale=0.9987499999999999
Pressure = 15646.12974
Pressure trial 5: scale=1.00125
Pressure = -2971.4599
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.00125
Pressure = 41883.2617
Pressure trial 2: scale=1.01125
Pressure = -24093.98831
Pressure trial 3: scale=1.00625
Pressure = 7373.10455
Pressure trial 4: scale=1.00875
Pressure = -8914.878177
Pressure trial 5: scale=1.0075
Pressure = -903.88405
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000, 1000, 1
Adaptive temp step = 100
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500, 1500, 1
Adaptive temp step = 100
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000, 2000, 1
Adaptive temp step = 100
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6622.8923193275023
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/1, step_param=1000
Pressure trial 1: scale=1.0075
Pressure = 80723.0923
Pressure trial 2: scale=1.0175
Pressure = 16613.9032
Pressure trial 3: scale=1.0275
Pressure = -33301.5717
Pressure trial 4: scale=1.0225000000000002
Pressure = -9782.38888
Pressure trial 5: scale=1.0175000000000003
Pressure = 16648.75385
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9724.8011085156850
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/1, step_param=1000
Pressure trial 1: scale=1.0175000000000003
Pressure = 61687.1624
Pressure trial 2: scale=1.0275000000000003
Pressure = 6672.77804
Pressure trial 3: scale=1.0375000000000003
Pressure = -39377.4957
Pressure trial 4: scale=1.0325000000000004
Pressure = -19726.66101
Pressure trial 5: scale=1.0275000000000005
Pressure = 6749.72766
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12747.601639567885
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 4400/1, step_param=1000
Pressure trial 1: scale=1.0275000000000005
Pressure = 29959.0388
Pressure trial 2: scale=1.0375000000000005
Pressure = -10294.30426
Pressure trial 3: scale=1.0325000000000006
Pressure = 7240.36077
Pressure trial 4: scale=1.0350000000000006
Pressure = 1867.944343
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 4400 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17734.933781060892
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/1, step_param=1000
Pressure trial 1: scale=1.0350000000000006
Pressure = -22141.35943
Pressure trial 2: scale=1.0300000000000007
Pressure = 1592.818009
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 8 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17694.846390161598
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 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/2, step_param=1100
Pressure trial 1: scale=1.0275000000000005
Pressure = -7700.486644
Pressure trial 2: scale=1.0225000000000006
Pressure = 17962.6184
Pressure trial 3: scale=1.0250000000000006
Pressure = 4000.6265
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/3, step_param=1200
Pressure trial 1: scale=1.0250000000000006
Pressure = 3192.164022
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/4, step_param=1300
Pressure trial 1: scale=1.0250000000000006
Pressure = 22219.3806
Pressure trial 2: scale=1.0350000000000006
Pressure = -33385.89978
Pressure trial 3: scale=1.0300000000000007
Pressure = -2611.680022
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
4000, 4000, 4
Adaptive temp step = 100
4000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/2, step_param=1100
Pressure trial 1: scale=1.0300000000000007
Pressure = 9780.7052
Pressure trial 2: scale=1.0400000000000007
Pressure = -38280.03884
Pressure trial 3: scale=1.0350000000000008
Pressure = -15315.52728
Pressure trial 4: scale=1.030000000000001
Pressure = 12833.44615
Pressure trial 5: scale=1.0325000000000009
Pressure = 104.90241
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/3, step_param=1200
Pressure trial 1: scale=1.0325000000000009
Pressure = -4310.27468
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/4, step_param=1300
Pressure trial 1: scale=1.0325000000000009
Pressure = -4035.95427
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3658.3843272264403 296.62798924385805
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 3 1 4
4000 0 4 4
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/1, step_param=1000
Pressure trial 1: scale=1.0175000000000003
Pressure = 26478.6531
Pressure trial 2: scale=1.0275000000000003
Pressure = -23877.26881
Pressure trial 3: scale=1.0225000000000004
Pressure = 2935.665466
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
3200, 3200, 1
Adaptive temp step = 100
3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 15 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3669.5870212614427 181.91442844811445
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 3 1 4
4000 0 4 4
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/2, step_param=1100
Pressure trial 1: scale=1.0225000000000004
Pressure = 9200.59534
Pressure trial 2: scale=1.0325000000000004
Pressure = -42026.4175
Pressure trial 3: scale=1.0275000000000005
Pressure = -15805.9096
Pressure trial 4: scale=1.0225000000000006
Pressure = 8310.61423
Pressure trial 5: scale=1.0250000000000006
Pressure = -2569.997141
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/3, step_param=1200
Pressure trial 1: scale=1.0250000000000006
Pressure = 1950.7674
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/4, step_param=1300
Pressure trial 1: scale=1.0250000000000006
Pressure = 420.15476
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
3200, 3200, 4
Adaptive temp step = 100
3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 18 trajectories
Wrote phase_pred.csv: {'solid': 12, 'liquid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3679.9527637709866 113.86038981740312
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 3 1 4
4000 0 4 4
4400 0 1 1
 current fit
           1   3679.9527637709866        113.86038981740312     
 possibilities:
 current fit
           0   3679.9527637709866        113.86038981740312     
 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          phase   left_phase  right_phase  left_D [cm^2/s]  right_D [cm^2/s]  phase_reason                last_md_step  phase_check
1000/1  -12.833484        0.126512          984.148631   16.473090            2393.713295    -0.00000027   down        0.00000000e+00      Im-3m (229)  solid   solid       solid        1.77053568e-08   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1500/1  -12.767698        0.189866          1476.981780  16.622471            -1746.098887   0.00000010    up          2.36476498e-08      Im-3m (229)  solid   solid       solid        6.27806343e-08   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2000/1  -12.692253        0.255256          1985.654585  16.858418            -15687.447990  0.00000342    up          8.29585585e-08      P1 (1)       solid   solid       solid        6.66006661e-08   9.93164509e-08    Both original halves agree  11100         RESOLVED   
2800/1  -12.574584        0.357227          2778.894475  16.856346            24377.199305   -0.00000673   down        3.84956075e-08      P1 (1)       solid   solid       solid        9.56342990e-09   6.74277852e-08    Both original halves agree  11100         RESOLVED   
3200/1  -12.502942        0.404683          3148.063060  16.928445            37449.323800   -0.00001432   down        0.00000000e+00      P1 (1)       solid   solid       solid        0.00000000e+00   1.07180534e-08    Both original halves agree  11100         RESOLVED   
3200/2  -12.511527        0.414891          3227.466570  16.917878            35275.496000   -0.00001233   down        0.00000000e+00      P1 (1)       solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11200         RESOLVED   
3200/3  -12.517014        0.413847          3219.351760  16.871251            42731.761950   -0.00002227   down        1.35560847e-07      P1 (1)       solid   solid       solid        2.26137666e-07   4.49840278e-08    Both original halves agree  11300         RESOLVED   
3200/4  -12.488316        0.415086          3228.983250  17.127058            9008.715230    -0.00000768   down        0.00000000e+00      P1 (1)       solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  21400         RESOLVED   
3600/1  -12.404029        0.471182          3665.364875  17.235308            21623.913303   -0.00003546   down        2.98494343e-10      P1 (1)       solid   solid       solid        0.00000000e+00   5.95538977e-08    Both original halves agree  11100         RESOLVED   
3600/2  -12.409513        0.465079          3617.884105  17.182310            28093.636850   -0.00002057   down        1.03684815e-07      P1 (1)       solid   solid       solid        1.46073521e-07   6.12961093e-08    Both original halves agree  11200         RESOLVED   
3600/3  -12.352152        0.460106          3579.204555  17.513667            -7376.398116   -0.00001890   down        0.00000000e+00      P1 (1)       solid   solid       solid        8.18010813e-08   0.00000000e+00    Both original halves agree  21300         RESOLVED   
3600/4  -11.916925        0.463921          3608.876150  18.535675            -3833.611029   0.00002089    up          3.17506859e-05      P1 (1)       liquid  liquid      liquid       2.90491879e-05   3.44521838e-05    Both original halves agree  11400         RESOLVED   
4000/1  -11.795252        0.505292          3930.706905  19.036319            -19924.596865  0.00001752    up          5.81027777e-05      P1 (1)       liquid  liquid      liquid       7.25630183e-05   4.36425372e-05    Both original halves agree  11100         RESOLVED   
4000/2  -11.786886        0.512644          3987.897655  19.114809            -23020.144585  0.00000861    up          5.03425034e-05      P1 (1)       liquid  liquid      liquid       4.11217255e-05   5.95632812e-05    Both original halves agree  11200         RESOLVED   
4000/3  -11.799616        0.513226          3992.421780  19.031959            -14421.821805  0.00001500    up          5.46352915e-05      P1 (1)       liquid  liquid      liquid       6.15403729e-05   4.77302100e-05    Both original halves agree  11300         RESOLVED   
4000/4  -11.818383        0.514761          4004.366735  18.943701            -11403.459690  0.00002015    up          6.62392980e-05      P1 (1)       liquid  liquid      liquid       6.98196781e-05   6.26589179e-05    Both original halves agree  11400         RESOLVED   
4400/1  -11.708079        0.564834          4393.885550  19.401375            -24891.475595  0.00001716    up          8.24145684e-05      P1 (1)       liquid  liquid      liquid       7.41186407e-05   9.07104960e-05    Both original halves agree  11100         RESOLVED   
500/1   -12.895398        0.064850          504.474405   16.369681            -184.923649    -0.00000015   down        2.98965442e-09      Im-3m (229)  solid   solid       solid        6.03391950e-09   0.00000000e+00    Both original halves agree  11100         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 18 trajectories
Wrote phase_pred.csv: {'solid': 12, 'liquid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/19cd3daa-639b-4cc7-b52b-2ea1129978e5/W/Dir_lammps/cost_table.out
Collected 77 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns)  = 77
Total wall time                 = 2:20:28
Total seconds                  = 8428
Total GPU hours                = 2.34
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 12
MT_LMP = 3679.9527637709866
STD_LMP = 113.86038981740312
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -12.44714765
  PBE_energy_eV_per_atom = -12.49055133
  N_solid_PBE = 7
  SEM_lammps_solid_PBE = 2.47508579e-02 eV/atom
  SEM_PBE_solid = 1.93390525e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -11.80676055
  PBE_energy_eV_per_atom = -11.93155921
  N_liquid_PBE = 5
  SEM_lammps_liquid_PBE = 2.24462128e-02 eV/atom
  SEM_PBE_liquid = 1.43815670e-02 eV/atom
DH_LMP_raw_PBE = 0.64038710 eV/atom
DH_LMP_PBE = 0.64038710 eV/atom
DH_PBE = 0.55899212 eV/atom
STD_DH_LMP_PBE = 3.34131327e-02 eV/atom
STD_DH_PBE = 2.41003822e-02 eV/atom
COV_DH_PBE_LMP = 7.93715456e-04 (eV/atom)^2
Cp_solid_PBE = 2.87629922e-04 eV/atom/K
Cp_liquid_PBE = 2.73603709e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 548.57 K
DH_raw_PBE = 0.55899212 eV/atom
MT_PBE = 3212.22054194 K
STD_PBE = 106.73122400 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 3679.9527637709866
STD_LMP = 113.86038981740312
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -12.44714765
  R2SCAN_energy_eV_per_atom = -50.84093055
  N_solid_R2SCAN = 7
  SEM_lammps_solid_R2SCAN = 2.47508579e-02 eV/atom
  SEM_R2SCAN_solid = 2.24565570e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -11.80676055
  R2SCAN_energy_eV_per_atom = -50.22889946
  N_liquid_R2SCAN = 5
  SEM_lammps_liquid_R2SCAN = 2.24462128e-02 eV/atom
  SEM_R2SCAN_liquid = 1.63260436e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.64038710 eV/atom
DH_LMP_R2SCAN = 0.64038710 eV/atom
DH_R2SCAN = 0.61203110 eV/atom
STD_DH_LMP_R2SCAN = 3.34131327e-02 eV/atom
STD_DH_R2SCAN = 2.77639452e-02 eV/atom
COV_DH_R2SCAN_LMP = 9.12493771e-04 (eV/atom)^2
Cp_solid_R2SCAN = 2.87629922e-04 eV/atom/K
Cp_liquid_R2SCAN = 2.73603709e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 548.57 K
DH_raw_R2SCAN = 0.61203110 eV/atom
MT_R2SCAN = 3517.00641122 K
STD_R2SCAN = 115.64686276 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 19cd3daa-639b-4cc7-b52b-2ea1129978e5

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files