SLUSCHI Job b06b77a2-5303-48cb-bb77-a1ebca1b61e7

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.570598 ± 0.0172 eV/atom 55.0544 ± 1.66 kJ/mol of atoms	0.000190326 ± 8.88e-06 eV/(atom K) 18.3636 ± 0.856 J/(mol of atoms K)
PBE	0.577453 ± 0.0177 eV/atom 55.7158 ± 1.7 kJ/mol of atoms	Inherited from matched uMLIP estimate 18.3636 ± 0.856 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.549097 ± 0.0168 eV/atom 52.9798 ± 1.62 kJ/mol of atoms	0.000183154 ± 8.6e-06 eV/(atom K) 17.6716 ± 0.829 J/(mol of atoms K)
R2SCAN	0.572621 ± 0.0145 eV/atom 55.2495 ± 1.4 kJ/mol of atoms	Inherited from matched uMLIP estimate 17.6716 ± 0.829 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]
10.4475 ± 0.069	11.6239 ± 0.142	1.17645 ± 0.152

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:
   4.6414579699999994       -2.6797474100000001        13.220845160000000     
   12.377223609999998        5.3594948200000001       -3.3052112899999999     
  -4.6414559500000001        13.398737050000001        3.3052112899999999     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.266    13.887    14.560    89.026    93.796    90.177
In UNIT-cell, number of atoms:    1    2 total:     3
Inverse Matrix is:
   2.1544951988394123E-002   6.4634855965182370E-002  -2.1544951988394123E-002
  -8.8849921454815621E-003   2.6654952075490266E-002   6.2194920657416511E-002
   6.6273408816662688E-002  -1.7288715343477222E-002   2.0170167900723426E-002
In SUPER-cell, number of atoms:  105  210 total:  315
POSCAR_STRCT atoms = 315
Accepted radius = 14 with 315 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/b06b77a2-5303-48cb-bb77-a1ebca1b61e7/TaB2/Dir_lammps
['Ta', 'B']
elements: ['Ta', 'B']
counts: [105, 210]
solid atom IDs: 1:315
liquid atom IDs: 316:630
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 500/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = -2788.00268
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 resolved; 1/5 attempts
1000 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 1000/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = 29222.2932
Pressure trial 2: scale=1.01
Pressure = -44756.3085
Pressure trial 3: scale=1.0050000000000001
Pressure = -8721.34353
Pressure trial 4: scale=1.0000000000000002
Pressure = 29221.1197
Pressure trial 5: scale=1.0025000000000002
Pressure = 9804.42184
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 resolved; 1/5 attempts
1500 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 1500/1, step_param=1000
Pressure trial 1: scale=1.0025000000000002
Pressure = 60032.8316
Pressure trial 2: scale=1.0125000000000002
Pressure = -18436.3879
Pressure trial 3: scale=1.0075000000000003
Pressure = 17574.42361
Pressure trial 4: scale=1.0100000000000002
Pressure = 8235.64492
Pressure trial 5: scale=1.0125000000000002
Pressure = -10950.92202
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 resolved; 1/5 attempts
2000 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.0125000000000002
Pressure = 138195.376
Pressure trial 2: scale=1.0225000000000002
Pressure = 75653.5735
Pressure trial 3: scale=1.0325000000000002
Pressure = 8111.421244
Pressure trial 4: scale=1.0425000000000002
Pressure = -36599.07026
Pressure trial 5: scale=1.0375000000000003
Pressure = -13930.0372
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 1/1 resolved; 1/5 attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 resolved; 1/5 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
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2044.93 K
Uncertainty = 6623.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6625.3612623289473
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; 0/5 attempts
Starting NEW trajectory 2800/1, step_param=1000
Pressure trial 1: scale=1.0375000000000003
Pressure = 49782.6146
Pressure trial 2: scale=1.0475000000000003
Pressure = -3602.63641
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 1/1 resolved; 1/5 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
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2859.99 K
Uncertainty = 9744.27 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9744.2717499619939
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; 0/5 attempts
Starting NEW trajectory 3600/1, step_param=1000
Pressure trial 1: scale=1.0475000000000003
Pressure = 39649.0585
Pressure trial 2: scale=1.0575000000000003
Pressure = 2892.25005
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 1/1 resolved; 1/5 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
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2891.45 K
Uncertainty = 14297.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14269.708890740827
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 3200/1, step_param=1000
Pressure trial 1: scale=1.0475000000000003
Pressure = 23345.87891
Pressure trial 2: scale=1.0575000000000003
Pressure = -21856.643101
Pressure trial 3: scale=1.0525000000000004
Pressure = -3147.153366
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 1/1 resolved; 1/5 attempts
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 5, 'liquid': 2}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3200 |        0 |        1 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2889.21 K
Uncertainty = 14387.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14387.870587454106
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800 K: 1/4 resolved; 1/8 attempts
Starting NEW trajectory 2800/2, step_param=1100
Pressure trial 1: scale=1.0475000000000003
Pressure = 764.842447
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 2/4 resolved; 2/8 attempts
Starting NEW trajectory 2800/3, step_param=1200
Pressure trial 1: scale=1.0475000000000003
Pressure = -2711.87833
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 3/4 resolved; 3/8 attempts
Starting NEW trajectory 2800/4, step_param=1300
Pressure trial 1: scale=1.0475000000000003
Pressure = 5424.71272
Pressure trial 2: scale=1.0575000000000003
Pressure = -41199.62719
Pressure trial 3: scale=1.0525000000000004
Pressure = -19675.2641
Pressure trial 4: scale=1.0475000000000005
Pressure = -532.042469
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 4/4 resolved; 4/8 attempts
3200, 3200, 4
Adaptive temp step = 100
3200 K: 1/4 resolved; 1/8 attempts
Starting NEW trajectory 3200/2, step_param=1100
Pressure trial 1: scale=1.0525000000000004
Pressure = -1483.463832
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 2/4 resolved; 2/8 attempts
Starting NEW trajectory 3200/3, step_param=1200
Pressure trial 1: scale=1.0525000000000004
Pressure = -3819.18312
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 3/4 resolved; 3/8 attempts
Starting NEW trajectory 3200/4, step_param=1300
Pressure trial 1: scale=1.0525000000000004
Pressure = 3669.49797
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 4/4 resolved; 4/8 attempts
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 5}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        4 |        0 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2998.09 K
Uncertainty = 106.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.1383685964988 106.71843964298061
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 4 4
3600 0 1 1
 current fit
           1   2997.1383685964988        106.71843964298061     
 possibilities:
 current fit
           0   2997.1383685964988        106.71843964298061     
 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  -8.928573         0.130432          1010.673330  9.472518             1769.394402   -0.00000043   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1500/1  -8.838488         0.194257          1505.225520  9.664690             -2538.725779  0.00000016    up          9.15067169e-10      P1 (1)  solid   solid       solid        2.69972761e-10   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2000/1  -8.635339         0.260762          2020.550630  10.068592            13569.116240  -0.00001661   down        9.38927969e-07      P1 (1)  solid   solid       solid        9.79173715e-08   1.72648947e-06    Both original halves agree  11100         RESOLVED   
2800/1  -8.499407         0.359899          2788.726905  10.470384            -3327.391292  -0.00000319   down        1.11261473e-06      P1 (1)  solid   solid       solid        2.10454611e-08   2.20418400e-06    Both original halves agree  71100         RESOLVED   
2800/2  -8.560891         0.362715          2810.545410  10.236924            160.819411    -0.00000778   down        1.45890661e-06      P1 (1)  solid   solid       solid        1.76669933e-08   2.90014623e-06    Both original halves agree  41200         RESOLVED   
2800/3  -8.528069         0.361073          2797.820260  10.325412            8046.242243   -0.00000500   down        1.09893773e-06      P1 (1)  solid   solid       solid        0.00000000e+00   2.23306053e-06    Both original halves agree  51300         RESOLVED   
2800/4  -8.517669         0.359853          2788.370700  10.383750            1411.561128   -0.00000520   down        5.53481369e-07      P1 (1)  solid   solid       solid        1.14556587e-08   1.09550708e-06    Both original halves agree  51400         RESOLVED   
3200/1  -7.989965         0.413659          3205.292790  11.525830            19924.376780  0.00001440    up          4.31553866e-05      P1 (1)  liquid  liquid      liquid       2.80134484e-05   5.82973249e-05    Both original halves agree  21100         RESOLVED   
3200/2  -8.005919         0.408933          3168.669415  11.517271            15742.505245  0.00001402    up          4.19593588e-05      P1 (1)  liquid  liquid      liquid       1.42321830e-05   6.96865347e-05    Both original halves agree  21200         RESOLVED   
3200/3  -7.947884         0.412691          3197.794030  11.778019            -3602.417504  0.00001723    up          6.60242649e-05      P1 (1)  liquid  liquid      liquid       6.22604680e-05   6.97880617e-05    Both original halves agree  21300         RESOLVED   
3200/4  -7.939425         0.412396          3195.509200  11.800300            -1773.868538  0.00000505    up          6.37072077e-05      P1 (1)  liquid  liquid      liquid       6.20467497e-05   6.53676656e-05    Both original halves agree  51400         RESOLVED   
3600/1  -7.898869         0.458416          3552.098775  11.717356            23419.879200  0.00003656    up          7.08808237e-05      P1 (1)  liquid  liquid      liquid       5.15308409e-05   9.02308065e-05    Both original halves agree  11100         RESOLVED   
500/1   -8.995392         0.063798          494.350006   9.343796             3094.509755   0.00000001    up          0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   5.84313396e-10    Both original halves agree  11100         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 5}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        4 |        0 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2998.01 K
Uncertainty = 106.69 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/b06b77a2-5303-48cb-bb77-a1ebca1b61e7/TaB2/Dir_lammps/cost_table.out
Collected 45 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 45
Total wall time                 = 7:24:14
Total seconds                  = 26654
Total GPU hours                = 7.40
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 2998.013840662958
STD_LMP = 106.68513340362962
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -8.52689790
  PBE_energy_eV_per_atom = -8.55473210
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 1.05870994e-02 eV/atom
  SEM_PBE_solid = 1.12788950e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -7.95629940
  PBE_energy_eV_per_atom = -7.97727879
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 1.35497423e-02 eV/atom
  SEM_PBE_liquid = 1.35850045e-02 eV/atom
DH_LMP_raw_PBE = 0.57059849 eV/atom
DH_LMP_PBE = 0.57059849 eV/atom
DH_PBE = 0.57745331 eV/atom
STD_DH_LMP_PBE = 1.71954119e-02 eV/atom
STD_DH_PBE = 1.76568916e-02 eV/atom
COV_DH_PBE_LMP = 3.00545176e-04 (eV/atom)^2
DH_raw_PBE = 0.57745331 eV/atom
MT_PBE = 3034.03010560 K
STD_PBE = 108.76713231 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 6
MT_LMP = 2998.013840662958
STD_LMP = 106.68513340362962
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -8.52689790
  R2SCAN_energy_eV_per_atom = -21.23995479
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 1.05870994e-02 eV/atom
  SEM_R2SCAN_solid = 1.10324226e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -7.97780103
  R2SCAN_energy_eV_per_atom = -20.66733402
  N_liquid_R2SCAN = 2
  SEM_lammps_liquid_R2SCAN = 1.30472222e-02 eV/atom
  SEM_R2SCAN_liquid = 9.38434973e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.54909687 eV/atom
DH_LMP_R2SCAN = 0.54909687 eV/atom
DH_R2SCAN = 0.57262077 eV/atom
STD_DH_LMP_R2SCAN = 1.68022821e-02 eV/atom
STD_DH_R2SCAN = 1.44837968e-02 eV/atom
COV_DH_R2SCAN_LMP = 2.38981540e-04 (eV/atom)^2
DH_raw_R2SCAN = 0.57262077 eV/atom
MT_R2SCAN = 3126.45200169 K
STD_R2SCAN = 113.68945661 K
=== DFT corrections end ===

Submitted POSCAR

Ta1 B2
1.0
   3.0943056499999999    0.0000000000000000   -0.0000000000000000
  -1.5471523199999999    2.6797474100000001   -0.0000000000000000
  -0.0000000000000000    0.0000000000000000    3.3052112899999999
Ta B
1 2
direct
  -0.0000000000000000   -0.0000000000000000    0.0000000000000000 Ta
   0.6666670000000000    0.3333330000000000    0.5000000000000000 B
   0.3333330000000000    0.6666670000000000    0.5000000000000000 B

Returned Output Files

No output files have been received yet.

Job b06b77a2-5303-48cb-bb77-a1ebca1b61e7

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files