SLUSCHI Job 14e67d3c-8680-47cb-ac8c-549b6f6a3c0a

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.653204 ± 0.0347 eV/atom 63.0246 ± 3.34 kJ/mol of atoms	0.000166769 ± 1.01e-05 eV/(atom K) 16.0908 ± 0.979 J/(mol of atoms K)
PBE	0.603617 ± 0.0319 eV/atom 58.2402 ± 3.08 kJ/mol of atoms	Inherited from matched uMLIP estimate 16.0908 ± 0.979 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.653204 ± 0.0347 eV/atom 63.0246 ± 3.34 kJ/mol of atoms	0.000166769 ± 1.01e-05 eV/(atom K) 16.0908 ± 0.979 J/(mol of atoms K)
R2SCAN	0.684017 ± 0.036 eV/atom 65.9976 ± 3.47 kJ/mol of atoms	Inherited from matched uMLIP estimate 16.0908 ± 0.979 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)	50.4515 J/(mol of atoms K) 0.000522893 eV/(atom K)	50.4515 J/(mol of atoms K) 0.000522893 eV/(atom K)
uMLIP (R2SCAN sample set)	50.4515 J/(mol of atoms K) 0.000522893 eV/(atom K)	50.4515 J/(mol of atoms K) 0.000522893 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]
14.3145 ± 0.153	16.0469 ± 0.312	1.73241 ± 0.339

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: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/14e67d3c-8680-47cb-ac8c-549b6f6a3c0a/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 = -3959.70479
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=1.0
Pressure = 14623.312
Pressure trial 2: scale=1.01
Pressure = -43237.6454
Pressure trial 3: scale=1.0050000000000001
Pressure = -15130.0938
Pressure trial 4: scale=1.0000000000000002
Pressure = 14623.1049
Pressure trial 5: scale=1.0025000000000002
Pressure = -818.984268
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=1.0025000000000002
Pressure = 34045.4078
Pressure trial 2: scale=1.0125000000000002
Pressure = -20655.31531
Pressure trial 3: scale=1.0075000000000003
Pressure = 8243.38338
Pressure trial 4: scale=1.0100000000000002
Pressure = -6433.04312
Pressure trial 5: scale=1.0087500000000003
Pressure = -260.07533
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=1.0087500000000003
Pressure = 76403.6322
Pressure trial 2: scale=1.0187500000000003
Pressure = 22513.92345
Pressure trial 3: scale=1.0287500000000003
Pressure = -18942.28344
Pressure trial 4: scale=1.0237500000000004
Pressure = 15995.60487
Pressure trial 5: scale=1.0262500000000003
Pressure = 9475.30683
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 6636.8693575590269
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=1.0262500000000003
Pressure = 61106.7475
Pressure trial 2: scale=1.0362500000000003
Pressure = 23251.60999
Pressure trial 3: scale=1.0462500000000003
Pressure = -12611.00088
Pressure trial 4: scale=1.0412500000000005
Pressure = -2807.736597
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 9730.4949763317290
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=1.0412500000000005
Pressure = 31879.4476
Pressure trial 2: scale=1.0512500000000005
Pressure = 4298.33049
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 12736.379595889859
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=1.0512500000000005
Pressure = 30844.62587
Pressure trial 2: scale=1.0612500000000005
Pressure = 3643.31238
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 17747.215219519705
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=1.0612500000000005
Pressure = -8861.038653
Pressure trial 2: scale=1.0562500000000006
Pressure = -5259.72491
Pressure trial 3: scale=1.0512500000000007
Pressure = 18950.8071
Pressure trial 4: scale=1.0537500000000006
Pressure = 16027.8963
Pressure trial 5: scale=1.0562500000000006
Pressure = 3705.407442
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 17718.701402349881
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=1.0512500000000005
Pressure = -1326.342781
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=1.0512500000000005
Pressure = 9365.09391
Pressure trial 2: scale=1.0612500000000005
Pressure = -19150.56076
Pressure trial 3: scale=1.0562500000000006
Pressure = -1419.77909
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=1.0562500000000006
Pressure = -13323.41262
Pressure trial 2: scale=1.0512500000000007
Pressure = 2931.574031
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=1.0562500000000006
Pressure = 4326.44986
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=1.0562500000000006
Pressure = -64.43115
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
4000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/4, step_param=1300
Pressure trial 1: scale=1.0562500000000006
Pressure = 2266.24876
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': 10, 'liquid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3988.5506708150733 12403.913935430615
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 1 3 4
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
4400, 4400, 4
Adaptive temp step = 100
4400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 4400/2, step_param=1100
Pressure trial 1: scale=1.0612500000000005
Pressure = -4684.00434
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 4400/3, step_param=1200
Pressure trial 1: scale=1.0612500000000005
Pressure = -5607.46084
Pressure trial 2: scale=1.0562500000000006
Pressure = 19538.33563
Pressure trial 3: scale=1.0587500000000005
Pressure = 19576.24844
Pressure trial 4: scale=1.0612500000000005
Pressure = -8642.55318
Pressure trial 5: scale=1.0600000000000005
Pressure = 1132.392261
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 4400/4, step_param=1300
Pressure trial 1: scale=1.0600000000000005
Pressure = 6147.51881
Pressure trial 2: scale=1.0700000000000005
Pressure = -9300.64112
Pressure trial 3: scale=1.0650000000000006
Pressure = 3216.66248
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
4400, 4400, 4
Adaptive temp step = 100
4400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 17 trajectories
Wrote phase_pred.csv: {'solid': 10, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3916.8196720439842 116.51452290023785
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 1 3 4
4400 0 4 4
 current fit
           1   3916.8196720439842        116.51452290023785     
 possibilities:
 current fit
           0   3916.8196720439842        116.51452290023785     
 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  -10.400494        0.128624          998.864936   12.857109            40.961920      -0.00000003   down        0.00000000e+00      P-1 (2)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1500/1  -10.301366        0.195400          1517.426265  13.072918            -1846.067091   -0.00000006   down        7.70324342e-09      P1 (1)   solid   solid       solid        2.18887907e-09   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2000/1  -10.175032        0.258643          2008.559935  13.133881            26568.712950   -0.00000648   down        5.45829009e-08      P1 (1)   solid   solid       solid        3.70065619e-09   1.05465146e-07    Both original halves agree  11100         RESOLVED   
2800/1  -10.088769        0.363568          2823.378590  13.410715            21669.629375   -0.00002984   down        9.96785567e-08      P1 (1)   solid   solid       solid        1.58618462e-08   1.83495267e-07    Both original halves agree  11100         RESOLVED   
3600/1  -9.896686         0.474715          3686.522590  14.279717            -35519.152300  -0.00005525   down        0.00000000e+00      P1 (1)   solid   solid       solid        2.31025184e-08   0.00000000e+00    Both original halves agree  11100         RESOLVED   
3600/2  -10.018965        0.463499          3599.418565  13.585657            19890.022385   -0.00003039   down        3.25415823e-09      P1 (1)   solid   solid       solid        2.69331902e-09   0.00000000e+00    Both original halves agree  21200         RESOLVED   
3600/3  -9.818019         0.466562          3623.205630  14.502713            -37797.073350  -0.00006273   down        2.20956083e-07      P1 (1)   solid   solid       solid        1.77157364e-07   2.64754803e-07    Both original halves agree  11300         RESOLVED   
3600/4  -9.842568         0.471233          3659.477050  14.466710            -37425.489250  -0.00005205   down        0.00000000e+00               solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11400         RESOLVED   
4000/1  -9.111279         0.507839          3943.750495  15.884709            12958.948140   0.00001078    up          3.21620744e-05      P1 (1)   liquid  liquid      liquid       1.83767848e-05   4.59473640e-05    Both original halves agree  31100         RESOLVED   
4000/2  -9.100468         0.504531          3918.059340  15.834666            19027.069140   0.00002030    up          3.89925987e-05      P1 (1)   liquid  liquid      liquid       3.00303786e-05   4.79548188e-05    Both original halves agree  21200         RESOLVED   
4000/3  -9.706829         0.517511          4018.864295  14.441334            6925.078906    -0.00002217   down        0.00000000e+00      P1 (1)   solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  21300         RESOLVED   
4000/4  -9.021724         0.510553          3964.829185  16.523410            -5026.193889   0.00001689    up          7.86923341e-05      P1 (1)   liquid  liquid      liquid       7.22105833e-05   8.51740850e-05    Both original halves agree  31400         RESOLVED   
4400/1  -8.974875         0.565198          4389.190625  16.244248            22762.753300   0.00002754    up          8.73686650e-05      P1 (1)   liquid  liquid      liquid       8.41839621e-05   9.05533680e-05    Both original halves agree  11100         RESOLVED   
4400/2  -8.998305         0.556311          4320.170480  15.940865            27289.231550   0.00005520    up          8.21840610e-05      P1 (1)   liquid  liquid      liquid       6.69708115e-05   9.73973106e-05    Both original halves agree  11200         RESOLVED   
4400/3  -8.912839         0.557254          4327.494610  16.907788            5747.522493    0.00002863    up          1.21509642e-04      P1 (1)   liquid  liquid      liquid       1.24172530e-04   1.18846755e-04    Both original halves agree  21300         RESOLVED   
4400/4  -9.013009         0.562578          4368.837805  15.884587            27322.089475   0.00005682    up          7.98179791e-05      P1 (1)   liquid  liquid      liquid       7.66610787e-05   8.29748796e-05    Both original halves agree  11400         RESOLVED   
500/1   -10.465795        0.063743          495.014218   12.699864            1918.094991    0.00000003    up          0.00000000e+00      P-1 (2)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 17 trajectories
Wrote phase_pred.csv: {'solid': 10, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/14e67d3c-8680-47cb-ac8c-549b6f6a3c0a/HfC/Dir_lammps/cost_table.out
Collected 64 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns)  = 64
Total wall time                 = 2:36:51
Total seconds                  = 9411
Total GPU hours                = 2.61
====================================
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3916.819672043984
STD_LMP = 116.51452290023785
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.90133765
  PBE_energy_eV_per_atom = -11.32964041
  N_solid_PBE = 5
  SEM_lammps_solid_PBE = 2.19164773e-02 eV/atom
  SEM_PBE_solid = 2.19467703e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.08080808
  PBE_energy_eV_per_atom = -10.55869757
  N_liquid_PBE = 3
  SEM_lammps_liquid_PBE = 2.68469522e-02 eV/atom
  SEM_PBE_liquid = 2.31316784e-02 eV/atom
DH_LMP_raw_PBE = 0.82052957 eV/atom
DH_LMP_PBE = 0.65320366 eV/atom
DH_PBE = 0.60361694 eV/atom
STD_DH_LMP_PBE = 3.46567572e-02 eV/atom
STD_DH_PBE = 3.18862866e-02 eV/atom
COV_DH_PBE_LMP = 1.07832351e-03 (eV/atom)^2
Cp_solid_PBE = 5.22893466e-04 eV/atom/K
Cp_liquid_PBE = 5.22893466e-04 eV/atom/K
Cp_avg_PBE = 5.22893466e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.77094285 eV/atom
MT_PBE = 3619.48168614 K
STD_PBE = 115.63372861 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3916.819672043984
STD_LMP = 116.51452290023785
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.90133765
  R2SCAN_energy_eV_per_atom = -29.40852577
  N_solid_R2SCAN = 5
  SEM_lammps_solid_R2SCAN = 2.19164773e-02 eV/atom
  SEM_R2SCAN_solid = 2.42672244e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.08080808
  R2SCAN_energy_eV_per_atom = -28.55718324
  N_liquid_R2SCAN = 3
  SEM_lammps_liquid_R2SCAN = 2.68469522e-02 eV/atom
  SEM_R2SCAN_liquid = 2.65839227e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.82052957 eV/atom
DH_LMP_R2SCAN = 0.65320366 eV/atom
DH_R2SCAN = 0.68401663 eV/atom
STD_DH_LMP_R2SCAN = 3.46567572e-02 eV/atom
STD_DH_R2SCAN = 3.59944875e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.23647046e-03 (eV/atom)^2
Cp_solid_R2SCAN = 5.22893466e-04 eV/atom/K
Cp_liquid_R2SCAN = 5.22893466e-04 eV/atom/K
Cp_avg_R2SCAN = 5.22893466e-04 eV/atom/K
DeltaT_R2SCAN = 320.00 K
DH_raw_R2SCAN = 0.85134254 eV/atom
MT_R2SCAN = 4101.58415688 K
STD_R2SCAN = 125.36653300 K
=== DFT corrections end ===
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/14e67d3c-8680-47cb-ac8c-549b6f6a3c0a/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 17 trajectories
Wrote phase_pred.csv: {'solid': 10, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3916.6825011641490 116.45121820385184
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 1 3 4
4400 0 4 4
 current fit
           1   3916.6825011641490        116.45121820385184     
 possibilities:
 current fit
           0   3916.6825011641490        116.45121820385184     
 possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3800.0000000000000 K
next job: 8 MD duplicate(s) at 4000.0000000000000 K
3800, 3800, 4
Adaptive temp step = 100
3800 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3800/1, step_param=1000
Pressure trial 1: scale=1.0562500000000006
Pressure = -31.1573
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3800 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3800/2, step_param=1100
Pressure trial 1: scale=1.0562500000000006
Pressure = -5571.9521
Pressure trial 2: scale=1.0512500000000007
Pressure = 8568.70074
Pressure trial 3: scale=1.0537500000000006
Pressure = -7345.72847
Pressure trial 4: scale=1.0525000000000007
Pressure = 9433.5034
Pressure trial 5: scale=1.0531250000000008
Pressure = -109.8146
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3800 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3800/3, step_param=1200
Pressure trial 1: scale=1.0531250000000008
Pressure = 10955.53352
Pressure trial 2: scale=1.0631250000000008
Pressure = -19676.254
Pressure trial 3: scale=1.0581250000000009
Pressure = -7542.319815
Pressure trial 4: scale=1.053125000000001
Pressure = -315.621917
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3800 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3800/4, step_param=1300
Pressure trial 1: scale=1.053125000000001
Pressure = -1750.95459
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3800 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
4000, 4000, 8
Adaptive temp step = 100
4000 K: 4/8 usable completed; 4 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/5, step_param=1400
Pressure trial 1: scale=1.0562500000000006
Pressure = 8783.01829
Pressure trial 2: scale=1.0662500000000006
Pressure = -12621.11316
Pressure trial 3: scale=1.0612500000000007
Pressure = -3862.19138
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
4000 K: 5/8 usable completed; 5 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/6, step_param=1500
Pressure trial 1: scale=1.0612500000000007
Pressure = -12049.083145
Pressure trial 2: scale=1.0562500000000008
Pressure = 11101.82538
Pressure trial 3: scale=1.0587500000000007
Pressure = 2125.674497
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
4000 K: 6/8 usable completed; 6 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/7, step_param=1600
Pressure trial 1: scale=1.0587500000000007
Pressure = -8841.248
Pressure trial 2: scale=1.0537500000000009
Pressure = 11838.42034
Pressure trial 3: scale=1.0562500000000008
Pressure = 6094.2054
Pressure trial 4: scale=1.0587500000000007
Pressure = -9134.78234
Pressure trial 5: scale=1.0575000000000008
Pressure = 765.8136
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 7/8 usable completed; 7 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/8, step_param=1700
Pressure trial 1: scale=1.0575000000000008

Error

Job lease expired while running. Marked failed and abandoned.

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 14e67d3c-8680-47cb-ac8c-549b6f6a3c0a

Job Information

Melting Temperature

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Error

Returned Output Files