SLUSCHI Job 2f126e65-3bab-4dd3-9f77-e471980c0b3b

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.720205 ± 0.0767 eV/atom 69.4892 ± 7.4 kJ/mol of atoms	0.000179719 ± 2.02e-05 eV/(atom K) 17.3403 ± 1.95 J/(mol of atoms K)
PBE	0.660097 ± 0.0679 eV/atom 63.6897 ± 6.55 kJ/mol of atoms	Inherited from matched uMLIP estimate 17.3403 ± 1.95 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.720205 ± 0.0767 eV/atom 69.4892 ± 7.4 kJ/mol of atoms	0.000179719 ± 2.02e-05 eV/(atom K) 17.3403 ± 1.95 J/(mol of atoms K)
R2SCAN	0.729934 ± 0.0757 eV/atom 70.4279 ± 7.31 kJ/mol of atoms	Inherited from matched uMLIP estimate 17.3403 ± 1.95 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)	81.8949 J/(mol of atoms K) 0.000848781 eV/(atom K)	20.0777 J/(mol of atoms K) 0.000208091 eV/(atom K)
uMLIP (R2SCAN sample set)	81.8949 J/(mol of atoms K) 0.000848781 eV/(atom K)	20.0777 J/(mol of atoms K) 0.000208091 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]
14.9554 ± 0.168	16.1796 ± 0.428	1.22427 ± 0.412

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:
  -4.6539248599340004        2.3269624299659997        11.634812149833001     
  -9.3078497198670007        2.3269624299670002       -2.3269624299670002     
  -2.3269624299670002       -9.3078497198670007        2.3269624299660001     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.745     9.872     9.872    93.185    82.583    80.088
In UNIT-cell, number of atoms:    4   12   16 total:    32
Inverse Matrix is:
  -1.3429524945297432E-002  -9.4006674617053171E-002  -2.6859049890589091E-002
   2.2382541575486099E-002   1.3429524945297429E-002  -9.8483182932156160E-002
   7.6100641356670065E-002  -4.0288574835886527E-002   8.9530166301886663E-003
In SUPER-cell, number of atoms:   12   36   48 total:   96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/2f126e65-3bab-4dd3-9f77-e471980c0b3b/Zr4Hf12C16/Dir_lammps
['Zr', 'Hf', 'C']
elements: ['Zr', 'Hf', 'C']
counts: [12, 36, 48]
solid atom IDs: 1:96
liquid atom IDs: 97:192
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 = -4223.475375
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 = 15956.9244
Pressure trial 2: scale=1.01
Pressure = -41320.6855
Pressure trial 3: scale=1.0050000000000001
Pressure = -13716.99624
Pressure trial 4: scale=1.0000000000000002
Pressure = 15957.0209
Pressure trial 5: scale=1.0025000000000002
Pressure = 1041.428262
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 = 41709.7661
Pressure trial 2: scale=1.0125000000000002
Pressure = -10955.62678
Pressure trial 3: scale=1.0075000000000003
Pressure = 7635.32124
Pressure trial 4: scale=1.0100000000000002
Pressure = -3762.886081
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=1.0100000000000002
Pressure = 65603.9559
Pressure trial 2: scale=1.0200000000000002
Pressure = 27024.55542
Pressure trial 3: scale=1.0300000000000002
Pressure = -11414.07005
Pressure trial 4: scale=1.0250000000000004
Pressure = 9593.8843
Pressure trial 5: scale=1.0275000000000003
Pressure = 5010.17718
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 6626.6518802857645
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=1.0275000000000003
Pressure = 50354.28818
Pressure trial 2: scale=1.0375000000000003
Pressure = 14914.3235
Pressure trial 3: scale=1.0475000000000003
Pressure = -20190.10298
Pressure trial 4: scale=1.0425000000000004
Pressure = -1266.93261
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 9723.8418801593580
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=1.0425000000000004
Pressure = 21663.0862
Pressure trial 2: scale=1.0525000000000004
Pressure = 3301.504411
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 12742.941431629730
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=1.0525000000000004
Pressure = 28448.4232
Pressure trial 2: scale=1.0625000000000004
Pressure = 612.803172
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 17704.438470915240
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=1.0625000000000004
Pressure = -21447.20352
Pressure trial 2: scale=1.0575000000000006
Pressure = 7193.8701
Pressure trial 3: scale=1.0600000000000005
Pressure = -7159.43828
Pressure trial 4: scale=1.0587500000000005
Pressure = -9238.40828
Pressure trial 5: scale=1.0575000000000006
Pressure = -6284.34712
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
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': 7, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16674.579396265133
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 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
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=1.0575000000000006
Pressure = -2539.20443
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=1.0575000000000006
Pressure = 6754.9152
Pressure trial 2: scale=1.0675000000000006
Pressure = -23986.06755
Pressure trial 3: scale=1.0625000000000007
Pressure = -10247.64601
Pressure trial 4: scale=1.0575000000000008
Pressure = -2250.326914
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=1.0575000000000008
Pressure = 4657.99347
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
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=1.0625000000000004
Pressure = -5206.37783
Pressure trial 2: scale=1.0575000000000006
Pressure = 5888.664654
Pressure trial 3: scale=1.0600000000000005
Pressure = -3571.538655
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=1.0600000000000005
Pressure = 6583.45281
Pressure trial 2: scale=1.0700000000000005
Pressure = -12420.330876
Pressure trial 3: scale=1.0650000000000006
Pressure = 1468.970659
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=1.0650000000000006
Pressure = -2927.99497
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
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: 3992.9116500000000 2766.4594205748099
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 2 2 4
4400 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 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=1.0525000000000004
Pressure = -2154.986544
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=1.0525000000000004
Pressure = -337.74678
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=1.0525000000000004
Pressure = 2151.76827
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
3600, 3600, 4
Adaptive temp step = 100
3600 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': 11, 'liquid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 4007.3843454019075 144.92882633010566
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 2 2 4
4400 0 4 4
 current fit
           1   4007.3843454019075        144.92882633010566     
 possibilities:
 current fit
           0   4007.3843454019075        144.92882633010566     
 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  -10.187972        0.129701          1008.667784  13.012113            -70.310431     -0.00000053   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   7.12806133e-09    Both original halves agree  11100         RESOLVED   
1500/1  -10.119122        0.192730          1498.830530  13.157141            339.400954     -0.00000412   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2000/1  -10.036870        0.254307          1977.706660  13.164000            29940.535500   -0.00001091   down        4.36357192e-08      P1 (1)  solid   solid       solid        0.00000000e+00   6.07662550e-08    Both original halves agree  11100         RESOLVED   
2800/1  -9.885128         0.360821          2806.045120  13.594791            19622.964130   -0.00003511   down        9.24839549e-08      P1 (1)  solid   solid       solid        5.60177785e-08   1.28950131e-07    Both original halves agree  11100         RESOLVED   
3600/1  -9.645470         0.467877          3638.601375  14.504437            -23892.855450  -0.00004316   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
3600/2  -9.570263         0.477789          3715.690110  14.732183            -22588.075575  -0.00003602   down        4.39708115e-07      P1 (1)  solid   solid       solid        0.00000000e+00   1.31667402e-06    Both original halves agree  11200         RESOLVED   
3600/3  -9.591862         0.469569          3651.760095  14.704956            -25367.219740  -0.00004163   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11300         RESOLVED   
3600/4  -9.640812         0.466564          3628.396240  14.568199            -30306.853950  -0.00005089   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11400         RESOLVED   
4000/1  -9.318572         0.514082          3997.933215  15.172071            -190.950054    -0.00000478   down        0.00000000e+00      P1 (1)  solid   solid       solid        6.74908702e-08   0.00000000e+00    Both original halves agree  21100         RESOLVED   
4000/2  -8.884551         0.509201          3959.978235  16.142243            15934.360340   0.00000785    up          3.77120996e-05      P1 (1)  liquid  liquid      liquid       3.56255680e-05   3.55890620e-05    Both original halves agree  41200         RESOLVED   
4000/3  -8.887261         0.520946          4051.315845  16.195659            11716.230985   0.00002244    up          6.92020725e-05      P1 (1)  liquid  liquid      liquid       7.16502001e-05   6.14353935e-05    Both original halves agree  21300         RESOLVED   
4000/4  -9.266867         0.515624          4009.924990  15.397029            -5195.578591   -0.00000527   down        1.25072205e-06      P1 (1)  solid   solid       solid        1.16044274e-07   2.38539983e-06    Both original halves agree  11400         RESOLVED   
4400/1  -8.807765         0.563095          4379.098580  16.285498            21718.124151   0.00004821    up          1.02894550e-04      P1 (1)  liquid  liquid      liquid       1.03392003e-04   1.02397098e-04    Both original halves agree  11100         RESOLVED   
4400/2  -8.735702         0.572932          4455.602605  17.434814            -13001.840939  0.00002245    up          1.03711763e-04      P1 (1)  liquid  liquid      liquid       1.16508478e-04   9.09150475e-05    Both original halves agree  21200         RESOLVED   
4400/3  -8.812662         0.556574          4328.387705  16.162742            30684.041550   0.00004895    up          7.28537778e-05      P1 (1)  liquid  liquid      liquid       8.04616906e-05   6.52458650e-05    Both original halves agree  11300         RESOLVED   
4400/4  -8.731812         0.557059          4332.155535  17.106502            973.457629     0.00002363    up          9.15841916e-05      P1 (1)  liquid  liquid      liquid       1.01014681e-04   4.36658729e-05    Both original halves agree  21400         RESOLVED   
500/1   -10.252821        0.064370          500.596053   12.863099            1106.206389    -0.00000023   down        0.00000000e+00      P1 (1)  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': 11, 'liquid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/2f126e65-3bab-4dd3-9f77-e471980c0b3b/Zr4Hf12C16/Dir_lammps/cost_table.out
Collected 61 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns)  = 61
Total wall time                 = 2:20:59
Total seconds                  = 8459
Total GPU hours                = 2.35
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 12
MT_LMP = 4007.3843454019075
STD_LMP = 144.92882633010566
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.53242569
  PBE_energy_eV_per_atom = -10.63628276
  N_solid_PBE = 6
  SEM_lammps_solid_PBE = 7.38590097e-02 eV/atom
  SEM_PBE_solid = 6.64104229e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.81222075
  PBE_energy_eV_per_atom = -9.97618562
  N_liquid_PBE = 6
  SEM_lammps_liquid_PBE = 2.05272242e-02 eV/atom
  SEM_PBE_liquid = 1.40376112e-02 eV/atom
DH_LMP_raw_PBE = 0.72020495 eV/atom
DH_LMP_PBE = 0.72020495 eV/atom
DH_PBE = 0.66009714 eV/atom
STD_DH_LMP_PBE = 7.66584649e-02 eV/atom
STD_DH_PBE = 6.78778225e-02 eV/atom
COV_DH_PBE_LMP = 5.18435830e-03 (eV/atom)^2
Cp_solid_PBE = 8.48780924e-04 eV/atom/K
Cp_liquid_PBE = 2.08091146e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 533.33 K
DH_raw_PBE = 0.66009714 eV/atom
MT_PBE = 3672.93084027 K
STD_PBE = 137.48332095 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 4007.3843454019075
STD_LMP = 144.92882633010566
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.53242569
  R2SCAN_energy_eV_per_atom = -26.07781292
  N_solid_R2SCAN = 6
  SEM_lammps_solid_R2SCAN = 7.38590097e-02 eV/atom
  SEM_R2SCAN_solid = 7.40019238e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -8.81222075
  R2SCAN_energy_eV_per_atom = -25.34787885
  N_liquid_R2SCAN = 6
  SEM_lammps_liquid_R2SCAN = 2.05272242e-02 eV/atom
  SEM_R2SCAN_liquid = 1.61208812e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.72020495 eV/atom
DH_LMP_R2SCAN = 0.72020495 eV/atom
DH_R2SCAN = 0.72993407 eV/atom
STD_DH_LMP_R2SCAN = 7.66584649e-02 eV/atom
STD_DH_R2SCAN = 7.57374909e-02 eV/atom
COV_DH_R2SCAN_LMP = 5.78967248e-03 (eV/atom)^2
Cp_solid_R2SCAN = 8.48780924e-04 eV/atom/K
Cp_liquid_R2SCAN = 2.08091146e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 533.33 K
DH_raw_R2SCAN = 0.72993407 eV/atom
MT_R2SCAN = 4061.51939536 K
STD_R2SCAN = 150.71114554 K
=== DFT corrections end ===

Submitted POSCAR

ZrHf3C4 ATAT rocksalt B1 SQS; 25% Zr, 75% Hf, full C
1.0
2.326962429967 2.326962429967 -4.653924859933
0.000000000000 -6.980887289900 -2.326962429967
-9.307849719867 2.326962429967 -2.326962429967
Zr Hf C
4 12 16
Direct
0.000000000000 0.750000000000 0.250000000000
0.250000000000 0.187500000000 0.312500000000
0.250000000000 0.937500000000 0.562500000000
0.000000000000 0.500000000000 0.500000000000
0.750000000000 0.312500000000 0.187500000000
0.000000000000 0.000000000000 0.000000000000
0.750000000000 0.562500000000 0.937500000000
0.750000000000 0.812500000000 0.687500000000
0.500000000000 0.625000000000 0.375000000000
0.500000000000 0.875000000000 0.125000000000
0.250000000000 0.437500000000 0.062500000000
0.250000000000 0.687500000000 0.812500000000
0.000000000000 0.250000000000 0.750000000000
0.750000000000 0.062500000000 0.437500000000
0.500000000000 0.125000000000 0.875000000000
0.500000000000 0.375000000000 0.625000000000
0.125000000000 0.218750000000 0.531250000000
0.875000000000 0.781250000000 0.468750000000
0.125000000000 0.468750000000 0.281250000000
0.875000000000 0.031250000000 0.218750000000
0.875000000000 0.281250000000 0.968750000000
0.625000000000 0.093750000000 0.656250000000
0.375000000000 0.656250000000 0.593750000000
0.625000000000 0.343750000000 0.406250000000
0.375000000000 0.906250000000 0.343750000000
0.375000000000 0.156250000000 0.093750000000
0.125000000000 0.718750000000 0.031250000000
0.375000000000 0.406250000000 0.843750000000
0.125000000000 0.968750000000 0.781250000000
0.875000000000 0.531250000000 0.718750000000
0.625000000000 0.593750000000 0.156250000000
0.625000000000 0.843750000000 0.906250000000

Returned Output Files

No output files have been received yet.

Job 2f126e65-3bab-4dd3-9f77-e471980c0b3b

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files