SLUSCHI Job 78f8af36-b4b8-4a98-aded-350f75eb4018

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.290431 ± 0.0194 eV/atom 28.0223 ± 1.87 kJ/mol of atoms	0.00011176 ± 8.82e-06 eV/(atom K) 10.7832 ± 0.851 J/(mol of atoms K)
PBE	0.253154 ± 0.0191 eV/atom 24.4256 ± 1.84 kJ/mol of atoms	Inherited from matched uMLIP estimate 10.7832 ± 0.851 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.290431 ± 0.0194 eV/atom 28.0223 ± 1.87 kJ/mol of atoms	0.00011176 ± 8.82e-06 eV/(atom K) 10.7832 ± 0.851 J/(mol of atoms K)
R2SCAN	0.265874 ± 0.0208 eV/atom 25.653 ± 2.01 kJ/mol of atoms	Inherited from matched uMLIP estimate 10.7832 ± 0.851 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]
—	—	—

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:
  -8.8452920000000006        6.6339690000000004        2.2113230000000001     
   0.0000000000000000        2.2113230000000001       -11.056615000000001     
  -6.6339690000000004       -8.8452920000000006       -2.2113230000000001     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.276    11.276    11.276    87.796    92.204    94.412
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
  -7.1943768093086849E-002  -3.4258937187184209E-003  -5.4814299499494734E-002
   5.1388405780776317E-002   2.3981256031028946E-002  -6.8517874374368432E-002
   1.0277681156155263E-002  -8.5647342967960532E-002  -1.3703574874873684E-002
In SUPER-cell, number of atoms:   66   66 total:  132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/78f8af36-b4b8-4a98-aded-350f75eb4018/TaN/Dir_lammps
['Ta', 'N']
elements: ['Ta', 'N']
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 resolved; 0/13 attempts
Starting NEW trajectory 500/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = -11085.98748
Pressure trial 2: scale=0.995
Pressure = 26477.1579
Pressure trial 3: scale=0.9974999999999999
Pressure = 7419.479664
Pressure trial 4: scale=0.9999999999999999
Pressure = -11086.120166
Pressure trial 5: scale=0.9987499999999999
Pressure = -2002.935738
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=0.9987499999999999
Pressure = 35256.3739
Pressure trial 2: scale=1.0087499999999998
Pressure = -41905.8604
Pressure trial 3: scale=1.00375
Pressure = -4311.33836
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=1.00375
Pressure = 51104.7963
Pressure trial 2: scale=1.01375
Pressure = -24309.71896
Pressure trial 3: scale=1.00875
Pressure = 4099.48249
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=1.00875
Pressure = 134875.949
Pressure trial 2: scale=1.01875
Pressure = 32486.85868
Pressure trial 3: scale=1.02875
Pressure = -4430.21579
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 6615.4465965910231
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=1.02875
Pressure = 112958.1152
Pressure trial 2: scale=1.03875
Pressure = 63818.992
Pressure trial 3: scale=1.04875
Pressure = 9704.72131
Pressure trial 4: scale=1.05875
Pressure = -12062.95776
Pressure trial 5: scale=1.0537500000000002
Pressure = -32.85225
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 1/1 resolved; 1/13 attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 4, 'liquid': 1}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10812.685464346863
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400 K: 0/1 resolved; 0/13 attempts
Starting NEW trajectory 2400/1, step_param=1000
Pressure trial 1: scale=1.02875
Pressure = 71812.30374
Pressure trial 2: scale=1.03875
Pressure = 30681.0678
Pressure trial 3: scale=1.04875
Pressure = -1761.86007
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 1/1 resolved; 1/13 attempts
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 5, 'liquid': 1}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10441.752600625943
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400 K: 1/4 resolved; 1/16 attempts
Starting NEW trajectory 2400/2, step_param=1100
Pressure trial 1: scale=1.04875
Pressure = -3986.83725
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 2/4 resolved; 2/16 attempts
Starting NEW trajectory 2400/3, step_param=1200
Pressure trial 1: scale=1.04875
Pressure = -10086.97744
Pressure trial 2: scale=1.0437500000000002
Pressure = 9500.8585
Pressure trial 3: scale=1.0462500000000001
Pressure = 7628.92936
Pressure trial 4: scale=1.04875
Pressure = 1479.2567
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 3/4 resolved; 3/16 attempts
Starting NEW trajectory 2400/4, step_param=1300
Pressure trial 1: scale=1.04875
Pressure = -12017.879695
Pressure trial 2: scale=1.0437500000000002
Pressure = 5225.12608
Pressure trial 3: scale=1.0462500000000001
Pressure = 3173.11672
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 4/4 resolved; 4/16 attempts
2800, 2800, 4
Adaptive temp step = 100
2800 K: 1/4 resolved; 1/16 attempts
Starting NEW trajectory 2800/2, step_param=1100
Pressure trial 1: scale=1.0537500000000002
Pressure = 9305.5502
Pressure trial 2: scale=1.0637500000000002
Pressure = -21190.07406
Pressure trial 3: scale=1.0587500000000003
Pressure = -2624.24991
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 2/4 resolved; 2/16 attempts
Starting NEW trajectory 2800/3, step_param=1200
Pressure trial 1: scale=1.0587500000000003
Pressure = -5757.82105
Pressure trial 2: scale=1.0537500000000004
Pressure = 10470.4159
Pressure trial 3: scale=1.0562500000000004
Pressure = -4309.00847
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 3/4 resolved; 3/16 attempts
Starting NEW trajectory 2800/4, step_param=1300
Pressure trial 1: scale=1.0562500000000004
Pressure = 293.48305
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 4/4 resolved; 4/16 attempts
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 4}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2598.6949377636547 108.97335434444852
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 0 4 4
 current fit
           1   2598.6949377636547        108.97335434444852     
 possibilities:
 current fit
           0   2598.6949377636547        108.97335434444852     
 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  -10.846072        0.129923          1008.951824  11.190266            -2430.394133  0.00000010    up          0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1500/1  -10.785309        0.193730          1504.457600  11.360767            -1437.515662  -0.00000033   down        1.21266948e-08      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2000/1  -10.667295        0.254682          1977.800295  11.935928            14236.730110  -0.00000495   down        4.56707341e-07      P1 (1)  solid   solid       solid        0.00000000e+00   9.77829253e-07    Both original halves agree  11100         RESOLVED   
2400/1  -10.547983        0.312937          2430.191795  12.551522            -4948.354225  -0.00001032   down        1.39915682e-06      P1 (1)  solid   solid       solid        4.10133863e-07   2.28074994e-06    Both original halves agree  11100         RESOLVED   
2400/2  -10.629126        0.313826          2437.097985  12.244036            7896.872846   -0.00001778   down        7.36642949e-08      P1 (1)  solid   solid       solid        0.00000000e+00   2.06476977e-07    Both original halves agree  11200         RESOLVED   
2400/3  -10.592100        0.310274          2409.510535  12.210458            8932.582517   -0.00000540   down        1.16201407e-06      P1 (1)  solid   solid       solid        1.05012721e-07   2.21901542e-06    Both original halves agree  21300         RESOLVED   
2400/4  -10.592053        0.308459          2395.414185  12.151254            20094.908630  -0.00000610   down        1.09287621e-06      P1 (1)  solid   solid       solid        5.15779151e-08   2.13417451e-06    Both original halves agree  21400         RESOLVED   
2800/1  -10.275567        0.359193          2789.407350  14.479558            -6916.140608  0.00000753    up          2.42240840e-05      P1 (1)  liquid  liquid      liquid       2.59207638e-05   2.25274042e-05    Both original halves agree  21100         RESOLVED   
2800/2  -10.255468        0.353159          2742.547430  14.619777            -5080.493374  0.00000846    up          2.37207058e-05      P1 (1)  liquid  liquid      liquid       2.16316051e-05   2.58098064e-05    Both original halves agree  21200         RESOLVED   
2800/3  -10.329417        0.357744          2778.152735  13.674860            24814.656810  0.00001189    up          2.18129065e-05      P1 (1)  liquid  liquid      liquid       1.68876526e-05   2.67381604e-05    Both original halves agree  11300         RESOLVED   
2800/4  -10.297153        0.364206          2828.333905  14.444280            4713.091167   0.00000382    up          2.82424192e-05      P1 (1)  liquid  liquid      liquid       2.92786872e-05   2.72061511e-05    Both original halves agree  31400         RESOLVED   
500/1   -10.917217        0.064371          499.889083   11.001453            1318.555585   -0.00000018   down        1.40257937e-07      P1 (1)  solid   solid       solid        5.19499798e-08   1.78728875e-07    Both original halves agree  11100         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 4}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
INCOMPLETE: 2600 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/78f8af36-b4b8-4a98-aded-350f75eb4018/TaN/Dir_lammps/cost_table.out
Collected 49 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 49
Total wall time                 = 2:12:14
Total seconds                  = 7934
Total GPU hours                = 2.20
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 2598.6949377636547
STD_LMP = 108.97335434444852
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -10.58286742
  PBE_energy_eV_per_atom = -10.57469569
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 1.64963429e-02 eV/atom
  SEM_PBE_solid = 1.55979034e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -10.29243636
  PBE_energy_eV_per_atom = -10.32154211
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 1.02662914e-02 eV/atom
  SEM_PBE_liquid = 1.10320341e-02 eV/atom
DH_LMP_raw_PBE = 0.29043106 eV/atom
DH_LMP_PBE = 0.29043106 eV/atom
DH_PBE = 0.25315358 eV/atom
STD_DH_LMP_PBE = 1.94300301e-02 eV/atom
STD_DH_PBE = 1.91049828e-02 eV/atom
COV_DH_PBE_LMP = 3.67172223e-04 (eV/atom)^2
DH_raw_PBE = 0.25315358 eV/atom
MT_PBE = 2265.14656760 K
STD_PBE = 99.81294053 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2598.6949377636547
STD_LMP = 108.97335434444852
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -10.58286742
  R2SCAN_energy_eV_per_atom = -29.47581317
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 1.64963429e-02 eV/atom
  SEM_R2SCAN_solid = 1.62301831e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -10.29243636
  R2SCAN_energy_eV_per_atom = -29.20993899
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 1.02662914e-02 eV/atom
  SEM_R2SCAN_liquid = 1.30301260e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.29043106 eV/atom
DH_LMP_R2SCAN = 0.29043106 eV/atom
DH_R2SCAN = 0.26587418 eV/atom
STD_DH_LMP_R2SCAN = 1.94300301e-02 eV/atom
STD_DH_R2SCAN = 2.08135299e-02 eV/atom
COV_DH_R2SCAN_LMP = 3.94048592e-04 (eV/atom)^2
DH_raw_R2SCAN = 0.26587418 eV/atom
MT_R2SCAN = 2378.96692008 K
STD_R2SCAN = 110.47014547 K
=== DFT corrections end ===

Submitted POSCAR

Ta1 N1
1.0
  -2.2113230000000001   -2.2113230000000001    0.0000000000000000
  -2.2113230000000001    0.0000000000000000   -2.2113230000000001
   0.0000000000000000   -2.2113230000000001   -2.2113230000000001
Ta N
1 1
direct
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Ta
   0.0000000000000000    0.0000000000000000    0.0000000000000000 N

Returned Output Files

No output files have been received yet.

Job 78f8af36-b4b8-4a98-aded-350f75eb4018

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files