SLUSCHI Job 553d111f-170a-4aba-be59-a068ad8edd6d

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.692353 ± 0.0554 eV/atom 66.8019 ± 5.34 kJ/mol of atoms	0.000182329 ± 1.54e-05 eV/(atom K) 17.592 ± 1.49 J/(mol of atoms K)
PBE	0.683427 ± 0.0578 eV/atom 65.9407 ± 5.58 kJ/mol of atoms	Inherited from matched uMLIP estimate 17.592 ± 1.49 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.692353 ± 0.0554 eV/atom 66.8019 ± 5.34 kJ/mol of atoms	0.000182329 ± 1.54e-05 eV/(atom K) 17.592 ± 1.49 J/(mol of atoms K)
R2SCAN	0.758014 ± 0.0654 eV/atom 73.1373 ± 6.31 kJ/mol of atoms	Inherited from matched uMLIP estimate 17.592 ± 1.49 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]
14.5669 ± 0.156	16.5248 ± 0.105	1.95793 ± 0.209

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:
   5.6758074700000005        8.0268046500000008        6.5538585600000001     
   2.8379037500000006       -8.0268046500000008        8.1923232000000006     
   10.405647050000001       -2.6756015500000001       -4.9153939199999996     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.815    11.815    11.815    85.588    87.796    87.796
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   3.7372869476047149E-002   1.3347453384302554E-002   7.2076248275233790E-002
   6.0403673237795004E-002  -5.8516058387380221E-002  -1.6988532995240373E-002
   4.6236930543448136E-002   6.0108009706482578E-002  -4.1613237489103318E-002
In SUPER-cell, number of atoms:   66   66 total:  132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/553d111f-170a-4aba-be59-a068ad8edd6d/HfC/Dir_lammps
['Hf', 'C']
elements: ['Hf', '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 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 = -9605.21953
Pressure trial 2: scale=0.995
Pressure = 22056.5439
Pressure trial 3: scale=0.9974999999999999
Pressure = 6053.97801
Pressure trial 4: scale=0.9999999999999999
Pressure = -9605.21953
Pressure trial 5: scale=0.9987499999999999
Pressure = -1825.569381
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=0.9987499999999999
Pressure = 21477.7565
Pressure trial 2: scale=1.0087499999999998
Pressure = -39281.3659
Pressure trial 3: scale=1.00375
Pressure = -10765.76446
Pressure trial 4: scale=0.9987499999999999
Pressure = 21477.7565
Pressure trial 5: scale=1.00125
Pressure = 4694.505863
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=1.00125
Pressure = 50638.386
Pressure trial 2: scale=1.01125
Pressure = -4777.492481
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=1.01125
Pressure = 75056.974
Pressure trial 2: scale=1.02125
Pressure = 18343.31746
Pressure trial 3: scale=1.03125
Pressure = -12500.02726
Pressure trial 4: scale=1.02625
Pressure = 8319.03083
Pressure trial 5: scale=1.02875
Pressure = -4047.68081
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 6613.9354414704485
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=1.02875
Pressure = 40437.6503
Pressure trial 2: scale=1.03875
Pressure = 6613.000982
Pressure trial 3: scale=1.04875
Pressure = -31623.521952
Pressure trial 4: scale=1.0437500000000002
Pressure = -15673.20693
Pressure trial 5: scale=1.0387500000000003
Pressure = 2396.149029
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 9749.6363031910714
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=1.0387500000000003
Pressure = 39602.4374
Pressure trial 2: scale=1.0487500000000003
Pressure = 14780.59785
Pressure trial 3: scale=1.0587500000000003
Pressure = -8882.127534
Pressure trial 4: scale=1.0537500000000004
Pressure = 2801.76053
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 12751.684921850143
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=1.0537500000000004
Pressure = 17879.7823
Pressure trial 2: scale=1.0637500000000004
Pressure = -8954.139527
Pressure trial 3: scale=1.0587500000000005
Pressure = 6046.24515
Pressure trial 4: scale=1.0612500000000005
Pressure = 5968.74985
Pressure trial 5: scale=1.0637500000000004
Pressure = -9118.171837
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 17756.827911225286
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=1.0637500000000004
Pressure = -18651.991342
Pressure trial 2: scale=1.0587500000000005
Pressure = -10891.564702
Pressure trial 3: scale=1.0537500000000006
Pressure = 4211.33903
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 17689.784237606626
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=1.0537500000000004
Pressure = 175.73396
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=1.0537500000000004
Pressure = -5273.83621
Pressure trial 2: scale=1.0487500000000005
Pressure = 11563.67851
Pressure trial 3: scale=1.0512500000000005
Pressure = 14194.69192
Pressure trial 4: scale=1.0537500000000004
Pressure = -5367.20067
Pressure trial 5: scale=1.0525000000000004
Pressure = 3412.9455
Production: at most 8 blocks of 10000 steps, including the first
=== SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/553d111f-170a-4aba-be59-a068ad8edd6d/HfC/Dir_lammps
['Hf', 'C']
elements: ['Hf', '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 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
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 10 trajectories
Wrote phase_pred.csv: {'solid': 7, 'unresolved': 1, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3702.0312686899997 16782.790300148332
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 2 0 2
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
ERROR: trajectory scheduler failed; stopping
Stopped: MD scheduler failed at 3600 K (exit 2).
=== SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/553d111f-170a-4aba-be59-a068ad8edd6d/HfC/Dir_lammps
['Hf', 'C']
elements: ['Hf', '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 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
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 9 trajectories
Wrote phase_pred.csv: {'solid': 7, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3702.0312686899997 16735.942297304362
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 2 0 2
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: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/3, step_param=1200
Pressure trial 1: scale=1.0525000000000004
Pressure = -9067.36923
Pressure trial 2: scale=1.0475000000000005
Pressure = 10094.50333
Pressure trial 3: scale=1.0500000000000005
Pressure = 2544.01015
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=1.0500000000000005
Pressure = 3160.651427
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
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=1.0537500000000006
Pressure = 494.59676
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=1.0537500000000006
Pressure = 9829.09844
Pressure trial 2: scale=1.0637500000000006
Pressure = -12019.157096
Pressure trial 3: scale=1.0587500000000007
Pressure = -11334.37821
Pressure trial 4: scale=1.0537500000000009
Pressure = 2760.37977
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=1.0537500000000009
Pressure = 13282.238
Pressure trial 2: scale=1.0637500000000009
Pressure = -20411.233607
Pressure trial 3: scale=1.058750000000001
Pressure = -4108.64847
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
Initial scan stopped at 4000 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 5}
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: 3797.2784021903376 105.73444680369262
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   3797.2784021903376        105.73444680369262     
 possibilities:
 current fit
           0   3797.2784021903376        105.73444680369262     
 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  -10.414784        0.130884          1016.414721  12.870645            53.074254      -0.00000064   down        2.56602092e-10           solid   solid       solid        6.33476596e-11   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1500/1  -10.314936        0.193998          1506.542030  13.126385            -6604.111614   -0.00000117   down        7.99101525e-08           solid   solid       solid        3.20466708e-08   1.27773634e-07    Both original halves agree  11100         RESOLVED   
2000/1  -10.208315        0.255734          1985.968625  13.191753            26701.682550   -0.00001834   down        0.00000000e+00           solid   solid       solid        3.05306895e-08   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2800/1  -10.062757        0.365569          2838.921020  13.749501            -4679.274455   -0.00003878   down        9.99500338e-08           solid   solid       solid        3.72386748e-09   1.96176200e-07    Both original halves agree  11100         RESOLVED   
3600/1  -9.618705         0.463471          3599.199375  14.848010            -6231.490886   -0.00001619   down        1.54904029e-06           solid   solid       solid        1.92019365e-07   2.90606122e-06    Both original halves agree  11100         RESOLVED   
3600/2  -9.738152         0.467413          3629.810550  14.729962            -25678.612335  -0.00003436   down        0.00000000e+00           solid   solid       solid        4.33584862e-08   0.00000000e+00    Both original halves agree  11200         RESOLVED   
3600/3  -9.894299         0.459204          3566.061280  14.041649            9981.265063    -0.00001879   down        0.00000000e+00           solid   solid       solid        7.08844070e-08   0.00000000e+00    Both original halves agree  31300         RESOLVED   
3600/4  -9.839009         0.473110          3674.054300  14.443512            -18611.656675  -0.00002169   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  21400         RESOLVED   
4000/1  -9.079713         0.511934          3975.552730  16.418765            -3077.683530   0.00002389    up          8.64421696e-05           liquid  liquid      liquid       9.14345973e-05   8.14497419e-05    Both original halves agree  21100         RESOLVED   
4000/2  -9.095489         0.515802          4005.592705  16.374011            -4332.074800   0.00001586    up          7.44630704e-05           liquid  liquid      liquid       6.34971018e-05   8.54290389e-05    Both original halves agree  31200         RESOLVED   
4000/3  -9.094621         0.516453          4010.645415  16.301652            670.660716     0.00002368    up          5.55012158e-05           liquid  liquid      liquid       5.21945423e-05   5.88078894e-05    Both original halves agree  21300         RESOLVED   
4000/4  -9.073418         0.511866          3975.026920  16.524180            -11119.916620  0.00002052    up          1.06830802e-04           liquid  liquid      liquid       1.04352185e-04   1.09309419e-04    Both original halves agree  21400         RESOLVED   
4400/1  -9.048768         0.565133          4388.685450  16.167604            18643.882360   0.00003480    up          7.11827815e-05           liquid  liquid      liquid       5.71577956e-05   8.52077673e-05    Both original halves agree  11100         RESOLVED   
500/1   -10.481915        0.065369          507.641724   12.715573            -129.783063    -0.00000022   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /projects/bhin/hqj/sluschi_auto/553d111f-170a-4aba-be59-a068ad8edd6d/HfC/Dir_lammps/cost_table.out
Collected 61 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns)  = 61
Total wall time                 = 58:40:53
Total seconds                  = 211253
Total GPU hours                = 58.68
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3797.2784021903376
STD_LMP = 105.73444680369262
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.78845852
  PBE_energy_eV_per_atom = -11.18627544
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 5.51118709e-02 eV/atom
  SEM_PBE_solid = 5.77839173e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.09610597
  PBE_energy_eV_per_atom = -10.50284847
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 5.19986081e-03 eV/atom
  SEM_PBE_liquid = 1.93881232e-03 eV/atom
DH_LMP_raw_PBE = 0.69235256 eV/atom
DH_LMP_PBE = 0.69235256 eV/atom
DH_PBE = 0.68342698 eV/atom
STD_DH_LMP_PBE = 5.53566335e-02 eV/atom
STD_DH_PBE = 5.78164345e-02 eV/atom
COV_DH_PBE_LMP = 3.19351854e-03 (eV/atom)^2
DH_raw_PBE = 0.68342698 eV/atom
MT_PBE = 3748.32513681 K
STD_PBE = 107.76035120 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3797.2784021903376
STD_LMP = 105.73444680369262
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.78845852
  R2SCAN_energy_eV_per_atom = -29.25171284
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 5.51118709e-02 eV/atom
  SEM_R2SCAN_solid = 6.53435275e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.09610597
  R2SCAN_energy_eV_per_atom = -28.49369838
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 5.19986081e-03 eV/atom
  SEM_R2SCAN_liquid = 1.88480483e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.69235256 eV/atom
DH_LMP_R2SCAN = 0.69235256 eV/atom
DH_R2SCAN = 0.75801445 eV/atom
STD_DH_LMP_R2SCAN = 5.53566335e-02 eV/atom
STD_DH_R2SCAN = 6.53707051e-02 eV/atom
COV_DH_R2SCAN_LMP = 3.60923723e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.75801445 eV/atom
MT_R2SCAN = 4157.40779403 K
STD_R2SCAN = 121.27262953 K
=== DFT corrections end ===

Submitted POSCAR

Hf1 C1
1.0
   2.8379037400000002    0.0000000000000000    1.6384646400000000
   0.9459679100000000    2.6756015500000001    1.6384646400000000
   0.0000000000000000    0.0000000000000000    3.2769292800000001
Hf C
1 1
direct
   0.0000000000000000   -0.0000000000000000    0.0000000000000000 Hf
   0.5000000000000000    0.5000000000000000    0.5000000000000000 C

Returned Output Files

No output files have been received yet.

Job 553d111f-170a-4aba-be59-a068ad8edd6d

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files