SLUSCHI Job 47ae79e3-db75-40df-ad78-532b1f9a6a89

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.615485 ± 0.0226 eV/atom 59.3853 ± 2.18 kJ/mol of atoms	0.000153575 ± 7.92e-06 eV/(atom K) 14.8177 ± 0.764 J/(mol of atoms K)
PBE	0.559401 ± 0.0231 eV/atom 53.974 ± 2.23 kJ/mol of atoms	Inherited from matched uMLIP estimate 14.8177 ± 0.764 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.615485 ± 0.0226 eV/atom 59.3853 ± 2.18 kJ/mol of atoms	0.000153575 ± 7.92e-06 eV/(atom K) 14.8177 ± 0.764 J/(mol of atoms K)
R2SCAN	0.62828 ± 0.024 eV/atom 60.6198 ± 2.32 kJ/mol of atoms	Inherited from matched uMLIP estimate 14.8177 ± 0.764 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)	22.0856 J/(mol of atoms K) 0.000228901 eV/(atom K)	39.2812 J/(mol of atoms K) 0.000407121 eV/(atom K)
uMLIP (R2SCAN sample set)	22.0856 J/(mol of atoms K) 0.000228901 eV/(atom K)	39.2812 J/(mol of atoms K) 0.000407121 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]
15.8013 ± 0.0991	17.0535 ± 0.303	1.25216 ± 0.306

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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
  -4.6342776858999999        6.9514165286999994       -11.585694214500000     
   0.0000000000000000       -13.902833057600001       -4.6342776857999999     
  -13.902833057500001       -2.3171388428999999        6.9514165286999994     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.284    14.655    15.716    90.000    98.251   101.841
In UNIT-cell, number of atoms:   16   12 total:    28
Inverse Matrix is:
  -3.3716149655300252E-002  -6.7432299309727450E-003  -6.0689069379482263E-002
   2.0229689793063749E-002  -6.0689069379336748E-002  -6.7432299311182544E-003
  -6.0689069380064298E-002  -3.3716149655154751E-002   2.0229689793645776E-002
In SUPER-cell, number of atoms:  128   96 total:  224
POSCAR_STRCT atoms = 224
Accepted radius = 14 with 224 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/47ae79e3-db75-40df-ad78-532b1f9a6a89/Hf16C12/Dir_lammps
['Hf', 'C']
elements: ['Hf', 'C']
counts: [128, 96]
solid atom IDs: 1:224
liquid atom IDs: 225:448
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 0/1 resolved; 0/13 attempts
Starting NEW trajectory 500/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = 3569.913459
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 resolved; 1/13 attempts
1000 K: 0/1 resolved; 0/13 attempts
Starting NEW trajectory 1000/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = 21862.5002
Pressure trial 2: scale=1.01
Pressure = -25278.2801
Pressure trial 3: scale=1.0050000000000001
Pressure = -1472.916983
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 resolved; 1/13 attempts
1500 K: 0/1 resolved; 0/13 attempts
Starting NEW trajectory 1500/1, step_param=1000
Pressure trial 1: scale=1.0050000000000001
Pressure = 32796.4261
Pressure trial 2: scale=1.0150000000000001
Pressure = -13507.731209
Pressure trial 3: scale=1.0100000000000002
Pressure = 8447.821
Pressure trial 4: scale=1.0125000000000002
Pressure = 1568.66669
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 resolved; 1/13 attempts
2000 K: 0/1 resolved; 0/13 attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.0125000000000002
Pressure = 46186.0937
Pressure trial 2: scale=1.0225000000000002
Pressure = 6194.66141
Pressure trial 3: scale=1.0325000000000002
Pressure = -26113.00805
Pressure trial 4: scale=1.0275000000000003
Pressure = -10100.58559
Pressure trial 5: scale=1.0225000000000004
Pressure = 9837.45843
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 1/1 resolved; 1/13 attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 resolved; 1/13 attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 4}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6629.1816416430684
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 resolved; 0/13 attempts
Starting NEW trajectory 2800/1, step_param=1000
Pressure trial 1: scale=1.0225000000000004
Pressure = 42414.94835
Pressure trial 2: scale=1.0325000000000004
Pressure = 12146.46633
Pressure trial 3: scale=1.0425000000000004
Pressure = -19579.80834
Pressure trial 4: scale=1.0375000000000005
Pressure = -4914.71668
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 1/1 resolved; 1/13 attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 5}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9738.2443432341097
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 resolved; 0/13 attempts
Starting NEW trajectory 3600/1, step_param=1000
Pressure trial 1: scale=1.0375000000000005
Pressure = 13792.10776
Pressure trial 2: scale=1.0475000000000005
Pressure = -7756.44924
Pressure trial 3: scale=1.0425000000000006
Pressure = 12313.82435
Pressure trial 4: scale=1.0450000000000006
Pressure = -3076.326763
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 1/1 resolved; 1/13 attempts
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 6}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12771.846630453174
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 resolved; 0/13 attempts
Starting NEW trajectory 4400/1, step_param=1000
Pressure trial 1: scale=1.0450000000000006
Pressure = 14607.67019
Pressure trial 2: scale=1.0550000000000006
Pressure = -8047.56468
Pressure trial 3: scale=1.0500000000000007
Pressure = 3878.01775
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 K: 1/1 resolved; 1/13 attempts
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 1}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17748.870990363459
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 resolved; 0/13 attempts
Starting NEW trajectory 4000/1, step_param=1000
Pressure trial 1: scale=1.0500000000000007
Pressure = -310.65946
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
4000 K: 1/1 resolved; 1/13 attempts
Wrote summary.csv and summary.out for 8 trajectories
Wrote phase_pred.csv: {'solid': 7, 'liquid': 1}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16666.533791397051
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 resolved; 1/16 attempts
Starting NEW trajectory 4000/2, step_param=1100
Pressure trial 1: scale=1.0500000000000007
Pressure = -3952.91129
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 2/4 resolved; 2/16 attempts
Starting NEW trajectory 4000/3, step_param=1200
Pressure trial 1: scale=1.0500000000000007
Pressure = -6696.542005
Pressure trial 2: scale=1.0450000000000008
Pressure = 5480.51533
Pressure trial 3: scale=1.0475000000000008
Pressure = 4340.344626
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 3/4 resolved; 3/16 attempts
Starting NEW trajectory 4000/4, step_param=1300
Pressure trial 1: scale=1.0475000000000008
Pressure = 9890.583817
Pressure trial 2: scale=1.0575000000000008
Pressure = -19974.38594
Pressure trial 3: scale=1.0525000000000009
Pressure = -2886.88727
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
4000 K: 4/4 resolved; 4/16 attempts
4400, 4400, 4
Adaptive temp step = 100
4400 K: 1/4 resolved; 1/16 attempts
Starting NEW trajectory 4400/2, step_param=1100
Pressure trial 1: scale=1.0500000000000007
Pressure = 5669.91222
Pressure trial 2: scale=1.0600000000000007
Pressure = -13999.42409
Pressure trial 3: scale=1.0550000000000008
Pressure = -4414.49433
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 K: 2/4 resolved; 2/16 attempts
Starting NEW trajectory 4400/3, step_param=1200
Pressure trial 1: scale=1.0550000000000008
Pressure = -8747.291684
Pressure trial 2: scale=1.050000000000001
Pressure = 8175.529
Pressure trial 3: scale=1.0525000000000009
Pressure = 4145.6992
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 K: 3/4 resolved; 3/16 attempts
Starting NEW trajectory 4400/4, step_param=1300
Pressure trial 1: scale=1.0525000000000009
Pressure = -4526.80163
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 K: 4/4 resolved; 4/16 attempts
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 6}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3992.9116500000000 2770.7753099890906
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 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
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 resolved; 1/16 attempts
Starting NEW trajectory 3600/2, step_param=1100
Pressure trial 1: scale=1.0450000000000006
Pressure = -1171.484092
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 2/4 resolved; 2/16 attempts
Starting NEW trajectory 3600/3, step_param=1200
Pressure trial 1: scale=1.0450000000000006
Pressure = -959.192316
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 3/4 resolved; 3/16 attempts
Starting NEW trajectory 3600/4, step_param=1300
Pressure trial 1: scale=1.0450000000000006
Pressure = 1766.54127
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 4/4 resolved; 4/16 attempts
4000, 4000, 4
Adaptive temp step = 100
4000 K: 4/4 resolved; 4/16 attempts
4000, 4000, 4
Adaptive temp step = 100
4000 K: 4/4 resolved; 4/16 attempts
4400, 4400, 4
Adaptive temp step = 100
4400 K: 4/4 resolved; 4/16 attempts
3600, 3600, 4
Adaptive temp step = 100
3600 K: 4/4 resolved; 4/16 attempts
4000, 4000, 4
Adaptive temp step = 100
4000 K: 4/4 resolved; 4/16 attempts
Wrote summary.csv and summary.out for 17 trajectories
Wrote phase_pred.csv: {'solid': 11, 'liquid': 6}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 4007.7260832002535 144.95137696971594
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   4007.7260832002535        144.95137696971594     
 possibilities:
 current fit
           0   4007.7260832002535        144.95137696971594     
 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  -10.344560        0.129999          1007.964125  14.652704            -2246.266120   0.00000015    up          0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1500/1  -10.281312        0.195467          1515.581215  14.790487            -384.450629    -0.00000062   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   1.75501936e-08    Both original halves agree  11100         RESOLVED   
2000/1  -10.216623        0.258565          2004.817160  14.735655            25019.975100   -0.00000735   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2800/1  -10.056701        0.367678          2850.843385  15.295219            3679.528435    -0.00004436   down        1.02841319e-07      P1 (1)  solid   solid       solid        1.43342283e-09   2.04249215e-07    Both original halves agree  11100         RESOLVED   
3600/1  -9.842360         0.472806          3665.969045  16.077557            -20460.169900  -0.00004646   down        3.08787856e-07      P1 (1)  solid   solid       solid        5.02372076e-08   5.67338503e-07    Both original halves agree  11100         RESOLVED   
3600/2  -9.949458         0.467335          3623.549260  15.436108            16461.154945   -0.00002562   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  21200         RESOLVED   
3600/3  -9.944488         0.464631          3602.582975  15.534254            7724.068382    -0.00002019   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  21300         RESOLVED   
3600/4  -9.941509         0.463077          3590.533485  15.441119            17077.446650   -0.00002592   down        4.67018829e-08      P1 (1)  solid   solid       solid        1.37219017e-07   0.00000000e+00    Both original halves agree  21400         RESOLVED   
4000/1  -9.852146         0.525348          4073.357795  15.774289            5859.596895    -0.00001306   down        0.00000000e+00      P1 (1)  solid   solid       solid        1.02065074e-07   0.00000000e+00    Both original halves agree  41100         RESOLVED   
4000/2  -9.219862         0.499555          3873.373360  16.975617            15330.423615   0.00001647    up          3.27276607e-05      P1 (1)  liquid  liquid      liquid       2.35538444e-05   4.19014770e-05    Both original halves agree  21200         RESOLVED   
4000/3  -9.227364         0.510373          3957.252605  17.215685            3486.788359    0.00000527    up          3.63525331e-05      P1 (1)  liquid  liquid      liquid       2.07915466e-05   5.19135196e-05    Both original halves agree  41300         RESOLVED   
4000/4  -9.804252         0.519815          4030.461885  16.059212            -7996.069809   -0.00001330   down        7.42265595e-07      P1 (1)  solid   solid       solid        0.00000000e+00   1.49655893e-06    Both original halves agree  31400         RESOLVED   
4400/1  -9.092847         0.567698          4401.729820  17.464363            16218.063720   0.00004650    up          9.17915474e-05      P1 (1)  liquid  liquid      liquid       8.69069486e-05   9.66761462e-05    Both original halves agree  11100         RESOLVED   
4400/2  -9.073866         0.565475          4384.491240  17.603151            10858.771470   0.00002844    up          9.04248337e-05      P1 (1)  liquid  liquid      liquid       8.47473917e-05   9.61022757e-05    Both original halves agree  11200         RESOLVED   
4400/3  -9.010427         0.562229          4359.326550  18.323676            -3976.146120   0.00002309    up          7.80468637e-05      P1 (1)  liquid  liquid      liquid       8.66296384e-05   6.94640890e-05    Both original halves agree  21300         RESOLVED   
4400/4  -9.088565         0.566175          4389.919375  17.464608            17915.014420   0.00004138    up          8.04968223e-05      P1 (1)  liquid  liquid      liquid       7.87135750e-05   8.22800696e-05    Both original halves agree  11400         RESOLVED   
500/1   -10.409588        0.064529          500.337568   14.481762            -146.986132    -0.00000013   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 (resolved only); 0 unresolved trajectories
INCOMPLETE: 4200 K: 0/4 resolved trajectories
NEEDS REVIEW: Resolved targets were not met after the scheduler returned.
Do not wait on capped trajectories or refit unchanged results.
Wrote /data/qhong7/qhong7/sluschi_auto/47ae79e3-db75-40df-ad78-532b1f9a6a89/Hf16C12/Dir_lammps/cost_table.out
Collected 59 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns)  = 59
Total wall time                 = 3:35:05
Total seconds                  = 12905
Total GPU hours                = 3.58
====================================
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 4007.7260832002535
STD_LMP = 144.95137696971594
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.89374892
  PBE_energy_eV_per_atom = -11.54578677
  N_solid_PBE = 6
  SEM_lammps_solid_PBE = 1.60535056e-02 eV/atom
  SEM_PBE_solid = 1.82414400e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.10865792
  PBE_energy_eV_per_atom = -10.81678016
  N_liquid_PBE = 6
  SEM_lammps_liquid_PBE = 1.59541400e-02 eV/atom
  SEM_PBE_liquid = 1.42354444e-02 eV/atom
DH_LMP_raw_PBE = 0.78509100 eV/atom
DH_LMP_PBE = 0.61548516 eV/atom
DH_PBE = 0.55940077 eV/atom
STD_DH_LMP_PBE = 2.26329323e-02 eV/atom
STD_DH_PBE = 2.31386692e-02 eV/atom
COV_DH_PBE_LMP = 4.89789949e-04 (eV/atom)^2
Cp_solid_PBE = 2.28900809e-04 eV/atom/K
Cp_liquid_PBE = 4.07121094e-04 eV/atom/K
Cp_avg_PBE = 3.18010951e-04 eV/atom/K
DeltaT_PBE = 533.33 K
DH_raw_PBE = 0.72900661 eV/atom
MT_PBE = 3642.53307375 K
STD_PBE = 142.29922961 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 4007.7260832002535
STD_LMP = 144.95137696971594
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.89374892
  R2SCAN_energy_eV_per_atom = -32.05680388
  N_solid_R2SCAN = 6
  SEM_lammps_solid_R2SCAN = 1.60535056e-02 eV/atom
  SEM_R2SCAN_solid = 1.84993688e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.10865792
  R2SCAN_energy_eV_per_atom = -31.25891779
  N_liquid_R2SCAN = 6
  SEM_lammps_liquid_R2SCAN = 1.59541400e-02 eV/atom
  SEM_R2SCAN_liquid = 1.53648042e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.78509100 eV/atom
DH_LMP_R2SCAN = 0.61548516 eV/atom
DH_R2SCAN = 0.62828024 eV/atom
STD_DH_LMP_R2SCAN = 2.26329323e-02 eV/atom
STD_DH_R2SCAN = 2.40479490e-02 eV/atom
COV_DH_R2SCAN_LMP = 5.32001313e-04 (eV/atom)^2
Cp_solid_R2SCAN = 2.28900809e-04 eV/atom/K
Cp_liquid_R2SCAN = 4.07121094e-04 eV/atom/K
Cp_avg_R2SCAN = 3.18010951e-04 eV/atom/K
DeltaT_R2SCAN = 533.33 K
DH_raw_R2SCAN = 0.79788608 eV/atom
MT_R2SCAN = 4091.04117729 K
STD_R2SCAN = 151.63728877 K
=== DFT corrections end ===
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/47ae79e3-db75-40df-ad78-532b1f9a6a89/Hf16C12/Dir_lammps
['Hf', 'C']
elements: ['Hf', 'C']
counts: [128, 96]
solid atom IDs: 1:224
liquid atom IDs: 225:448
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': 11, 'liquid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 4007.0869623483086 144.44367086894553
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   4007.0869623483086        144.44367086894553     
 possibilities:
 current fit
           0   4007.0869623483086        144.44367086894553     
 possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 8 MD duplicate(s) at 4000.0000000000000 K
4200, 4200, 4
Adaptive temp step = 100
4200 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 4200/1, step_param=1000
Pressure trial 1: scale=1.0525000000000009
Pressure = -2236.38169
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 4200/2, step_param=1100
Pressure trial 1: scale=1.0525000000000009
Pressure = 2073.266379
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 4200/3, step_param=1200
Pressure trial 1: scale=1.0525000000000009
Pressure = -10451.6581
Pressure trial 2: scale=1.047500000000001
Pressure = 8086.24652
Pressure trial 3: scale=1.050000000000001
Pressure = -2351.280371
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 4200/4, step_param=1300
Pressure trial 1: scale=1.050000000000001
Pressure = 2973.02727
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Initial scan stopped at 4200 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 21 trajectories
Wrote phase_pred.csv: {'solid': 11, 'liquid': 10}
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: 3972.7321205578137 79.310542511823044
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
4200 0 4 4
4400 0 4 4
 current fit
           1   3972.7321205578137        79.310542511823044     
 possibilities:
 current fit
           0   3972.7321205578137        79.310542511823044     
 possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4100.0000000000000 K
next job: 8 MD duplicate(s) at 4000.0000000000000 K
4100, 4100, 4
Adaptive temp step = 100
4100 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 4100/1, step_param=1000
Pressure trial 1: scale=1.0525000000000009
Pressure = -1886.72811
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4100 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 4100/2, step_param=1100
Pressure trial 1: scale=1.0525000000000009
Pressure = -10325.23653
Pressure trial 2: scale=1.047500000000001
Pressure = 5366.67769
Pressure trial 3: scale=1.050000000000001
Pressure = -4862.83903
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4100 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 4100/3, step_param=1200
Pressure trial 1: scale=1.050000000000001
Pressure = -9545.630532
Pressure trial 2: scale=1.045000000000001
Pressure = 19932.2705
Pressure trial 3: scale=1.047500000000001
Pressure = 5495.01158
Pressure trial 4: scale=1.050000000000001
Pressure = 1161.72824
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4100 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 4100/4, step_param=1300
Pressure trial 1: scale=1.050000000000001
Pressure = 2590.99691
Production: at most 8 blocks of 10000 steps, including the first

Error

Job lease expired while running. Marked failed and abandoned.

Submitted POSCAR

Hf4C3 | ATAT ROCKSALT_B1 precomputed SQS (a=1_b=0.75,0.25)
1.0
2.3171388429 2.3171388429 -4.6342776858
0.0000000000 -6.9514165288 -2.3171388429
-9.2685553717 2.3171388429 -2.3171388429
Hf C
16 12
Cartesian
0.0000000000 -2.3171388429 -6.9514165288
0.0000000000 0.0000000000 -4.6342776858
-6.9514165288 -2.3171388429 -9.2685553717
-6.9514165288 0.0000000000 -6.9514165288
-4.6342776858 -2.3171388429 -6.9514165288
-2.3171388429 -2.3171388429 -4.6342776858
-2.3171388429 0.0000000000 -2.3171388429
0.0000000000 -4.6342776858 -4.6342776858
0.0000000000 -2.3171388429 -2.3171388429
-6.9514165288 -2.3171388429 -4.6342776858
-4.6342776858 2.3171388429 -6.9514165288
-4.6342776858 -4.6342776858 -4.6342776858
-2.3171388429 0.0000000000 -6.9514165288
-2.3171388429 2.3171388429 -4.6342776858
-6.9514165288 2.3171388429 -4.6342776858
-4.6342776858 0.0000000000 -4.6342776858
-6.9514165288 -2.3171388429 -6.9514165288
-4.6342776858 0.0000000000 -6.9514165288
-4.6342776858 2.3171388429 -4.6342776858
-2.3171388429 0.0000000000 -4.6342776858
0.0000000000 0.0000000000 -2.3171388429
-6.9514165288 -0.0000000000 -4.6342776858
-6.9514165288 -4.6342776858 -4.6342776858
-4.6342776858 0.0000000000 -2.3171388429
-2.3171388429 -2.3171388429 -6.9514165288
0.0000000000 -2.3171388429 -4.6342776858
-4.6342776858 -2.3171388429 -4.6342776858
-2.3171388429 -4.6342776858 -4.6342776858

Returned Output Files

No output files have been received yet.

Job 47ae79e3-db75-40df-ad78-532b1f9a6a89

Job Information

Melting Temperature

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Error

Returned Output Files