SLUSCHI Job 6ba1667f-fb40-4ad9-b02a-6d4d37009d7e

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.770693 ± 0.0238 eV/atom 74.3606 ± 2.29 kJ/mol of atoms	0.000202921 ± 8.43e-06 eV/(atom K) 19.5789 ± 0.814 J/(mol of atoms K)
PBE	0.742087 ± 0.0234 eV/atom 71.6005 ± 2.26 kJ/mol of atoms	Inherited from matched uMLIP estimate 19.5789 ± 0.814 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.770693 ± 0.0238 eV/atom 74.3606 ± 2.29 kJ/mol of atoms	0.000202921 ± 8.43e-06 eV/(atom K) 19.5789 ± 0.814 J/(mol of atoms K)
R2SCAN	0.792845 ± 0.0248 eV/atom 76.4979 ± 2.39 kJ/mol of atoms	Inherited from matched uMLIP estimate 19.5789 ± 0.814 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]
12.8173 ± 0.0711	14.5019 ± 0.297	1.68456 ± 0.309

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:
  -2.3868389500000013        4.7567650500000003        13.522568499999998     
  -9.5851137600000005        9.5135301000000005       -5.4102120999999999     
  -10.539849340000000       -9.5135301000000005       -1.1846999999999999E-003
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.532    14.548    14.198    87.079    95.594    91.363
In UNIT-cell, number of atoms:    1    1    2 total:     4
Inverse Matrix is:
  -1.7257762595372594E-002  -4.3123626457588597E-002  -5.1752507755274894E-002
   1.9111536927620781E-002   4.7778842319051953E-002  -4.7778842319051953E-002
   6.4181550209076080E-002  -2.4418576882561206E-002   7.6721982219768396E-003
In SUPER-cell, number of atoms:   66   66  132 total:  264
POSCAR_STRCT atoms = 264
Accepted radius = 14 with 264 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/6ba1667f-fb40-4ad9-b02a-6d4d37009d7e/TaNbC2/Dir_lammps
['Ta', 'Nb', 'C']
elements: ['Ta', 'Nb', 'C']
counts: [66, 66, 132]
solid atom IDs: 1:264
liquid atom IDs: 265:528
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Pressure trial 1: scale=1.0
Pressure = -12509.52477
Pressure trial 2: scale=0.995
Pressure = 22815.7115
Pressure trial 3: scale=0.9974999999999999
Pressure = 4862.49576
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
1000
Start running job (temp, id) 1000 1000 ...
Pressure trial 1: scale=0.9974999999999999
Pressure = 32617.9376
Pressure trial 2: scale=1.0074999999999998
Pressure = -41177.065
Pressure trial 3: scale=1.0025
Pressure = -6172.87156
Pressure trial 4: scale=0.9974999999999999
Pressure = 32617.8907
Pressure trial 5: scale=0.9999999999999999
Pressure = 12701.78299
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
1500
Start running job (temp, id) 1500 1000 ...
Pressure trial 1: scale=0.9999999999999999
Pressure = 52204.5879
Pressure trial 2: scale=1.0099999999999998
Pressure = -19429.33985
Pressure trial 3: scale=1.005
Pressure = 15018.48044
Pressure trial 4: scale=1.0074999999999998
Pressure = -5177.575748
Pressure trial 5: scale=1.0062499999999999
Pressure = 2991.502788
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
2000
Start running job (temp, id) 2000 1000 ...
Pressure trial 1: scale=1.0062499999999999
Pressure = 125862.313
Pressure trial 2: scale=1.0162499999999999
Pressure = 59161.256
Pressure trial 3: scale=1.0262499999999999
Pressure = 247.055443
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
500, 500, 1
Adaptive temp step = 100
500
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 = 6625.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6619.1783326595660
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
Start running job (temp, id) 2800 1000 ...
Pressure trial 1: scale=1.0262499999999999
Pressure = 61034.86997
Pressure trial 2: scale=1.03625
Pressure = 12694.65798
Pressure trial 3: scale=1.04625
Pressure = -30063.3343
Pressure trial 4: scale=1.04125
Pressure = -2053.50866
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
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 = 9739.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9755.9152526848611
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
Start running job (temp, id) 3600 1000 ...
Pressure trial 1: scale=1.04125
Pressure = 26863.38237
Pressure trial 2: scale=1.05125
Pressure = -8426.112941
Pressure trial 3: scale=1.0462500000000001
Pressure = 7281.91375
Pressure trial 4: scale=1.04875
Pressure = 5359.31743
Pressure trial 5: scale=1.05125
Pressure = -5562.368086
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 6}
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 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3687.32 K
Uncertainty = 12711.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12780.854908735950
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
Start running job (temp, id) 4400 1000 ...
Pressure trial 1: scale=1.05125
Pressure = 14434.1637
Pressure trial 2: scale=1.06125
Pressure = -2116.533299
Production: extend in 10000-step blocks until resolved
Completed! Phase: liquid
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
---------------------------------------------
    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 |        1 |        0 |        1
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3690.31 K
Uncertainty = 17767.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17735.122928532146
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
Start running job (temp, id) 4000 1000 ...
Pressure trial 1: scale=1.06125
Pressure = -22209.14279
Pressure trial 2: scale=1.0562500000000001
Pressure = -6033.179534
Pressure trial 3: scale=1.0512500000000002
Pressure = 8100.955382
Pressure trial 4: scale=1.0537500000000002
Pressure = 4429.99257
Production: extend in 10000-step blocks until resolved
Completed! Phase: liquid
Wrote summary.csv and summary.out for 8 trajectories
Wrote phase_pred.csv: {'solid': 6, '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
    3600 |        1 |        0 |        1
    4000 |        0 |        1 |        1
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3712.05 K
Uncertainty = 17760.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17776.154464413416
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Pressure trial 1: scale=1.05125
Pressure = -14971.808153
Pressure trial 2: scale=1.0462500000000001
Pressure = 2102.5748
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
Start running job (temp, id) 3600 1200 ...
Pressure trial 1: scale=1.0462500000000001
Pressure = 13084.60647
Pressure trial 2: scale=1.0562500000000001
Pressure = -26486.672096
Pressure trial 3: scale=1.0512500000000002
Pressure = -12389.93013
Pressure trial 4: scale=1.0462500000000003
Pressure = 8904.45478
Pressure trial 5: scale=1.0487500000000003
Pressure = -6224.28786
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
Start running job (temp, id) 3600 1300 ...
Pressure trial 1: scale=1.0487500000000003
Pressure = 4364.69424
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Pressure trial 1: scale=1.0537500000000002
Pressure = -3271.42368
Production: extend in 10000-step blocks until resolved
Completed! Phase: liquid
Start running job (temp, id) 4000 1200 ...
Pressure trial 1: scale=1.0537500000000002
Pressure = -7614.58443
Pressure trial 2: scale=1.0487500000000003
Pressure = 9821.5283
Pressure trial 3: scale=1.0512500000000002
Pressure = 8488.80938
Pressure trial 4: scale=1.0537500000000002
Pressure = 4129.98088
Production: extend in 10000-step blocks until resolved
Completed! Phase: liquid
Start running job (temp, id) 4000 1300 ...
Pressure trial 1: scale=1.0537500000000002
Pressure = 2125.225034
Production: extend in 10000-step blocks until resolved
Completed! Phase: liquid
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 9, '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 |        1 |        0 |        1
    3600 |        4 |        0 |        4
    4000 |        0 |        4 |        4
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3797.32 K
Uncertainty = 105.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3797.7251116672392 106.00837116898461
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 0 4 4
4400 0 1 1
 current fit
           1   3797.7251116672392        106.00837116898461     
 possibilities:
 current fit
           0   3797.7251116672392        106.00837116898461     
 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              
1000/1  -10.495295        0.128425          995.421139   11.618547            -491.120981    -0.00000016   down        8.07910366e-09      P1 (1)  solid   solid       solid        1.51279674e-08   0.00000000e+00    Both original halves agree
1500/1  -10.407999        0.195110          1512.300225  11.785970            1214.332931    -0.00000027   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   9.98412963e-09    Both original halves agree
2000/1  -10.258780        0.259107          2008.339075  11.932432            26666.425950   -0.00002323   down        9.07025227e-09      P1 (1)  solid   solid       solid        1.88681584e-08   0.00000000e+00    Both original halves agree
2800/1  -10.075503        0.367832          2851.070860  12.511636            -2075.262623   -0.00003354   down        1.24229892e-06      P1 (1)  solid   solid       solid        1.23914524e-08   2.41850795e-06    Both original halves agree
3600/1  -9.995212         0.460679          3570.731650  12.660508            4053.146498    -0.00000606   down        3.05659067e-07      P1 (1)  solid   solid       solid        1.10681290e-07   5.00636844e-07    Both original halves agree
3600/2  -9.960385         0.468382          3630.436150  12.871998            -20536.354235  -0.00001162   down        7.55860567e-07      P1 (1)  solid   solid       solid        0.00000000e+00   1.53432729e-06    Both original halves agree
3600/3  -9.949491         0.475724          3687.347130  12.791119            -2475.866596   -0.00001115   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree
3600/4  -10.011972        0.469575          3639.680450  12.593163            11934.162548   -0.00000749   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree
4000/1  -9.312320         0.504331          3909.075045  13.978337            27067.736700   0.00004699    up          4.78380420e-05      P1 (1)  liquid  liquid      liquid       4.12359617e-05   5.44401224e-05    Both original halves agree
4000/2  -9.216999         0.515023          3991.955140  14.575908            4457.063968    0.00002326    up          8.33073703e-05      P1 (1)  liquid  liquid      liquid       7.93151807e-05   8.47628657e-05    Both original halves agree
4000/3  -9.208748         0.516900          4006.499585  14.687333            -7583.968955   0.00002186    up          1.22351782e-04      P1 (1)  liquid  liquid      liquid       1.22955659e-04   1.21747906e-04    Both original halves agree
4000/4  -9.212633         0.514003          3984.047070  14.613717            686.035372     0.00001042    up          1.10367061e-04      P1 (1)  liquid  liquid      liquid       1.02751961e-04   9.66941495e-05    Both original halves agree
4400/1  -9.178778         0.565719          4384.897085  14.388527            25602.590169   0.00004142    up          9.81743533e-05      P1 (1)  liquid  liquid      liquid       8.25503008e-05   9.75882198e-05    Both original halves agree
500/1   -10.562160        0.064962          503.522667   11.478014            1898.923928    -0.00000011   down        0.00000000e+00      P1 (1)  solid   solid       solid        3.64291193e-09   0.00000000e+00    Both original halves agree
======================================================================================================================================================
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 9, '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 |        1 |        0 |        1
    3600 |        4 |        0 |        4
    4000 |        0 |        4 |        4
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3797.99 K
Uncertainty = 105.84 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/6ba1667f-fb40-4ad9-b02a-6d4d37009d7e/TaNbC2/Dir_lammps/cost_table.out
Collected 59 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns)  = 59
Total wall time                 = 4:58:58
Total seconds                  = 17938
Total GPU hours                = 4.98
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3797.9890502023472
STD_LMP = 105.83570531734233
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.98947926
  PBE_energy_eV_per_atom = -10.12474093
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 1.54813557e-02 eV/atom
  SEM_PBE_solid = 1.51629499e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.21878584
  PBE_energy_eV_per_atom = -9.38265413
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 1.80189146e-02 eV/atom
  SEM_PBE_liquid = 1.78843937e-02 eV/atom
DH_LMP_raw_PBE = 0.77069342 eV/atom
DH_LMP_PBE = 0.77069342 eV/atom
DH_PBE = 0.74208680 eV/atom
STD_DH_LMP_PBE = 2.37561288e-02 eV/atom
STD_DH_PBE = 2.34471019e-02 eV/atom
COV_DH_PBE_LMP = 5.56241690e-04 (eV/atom)^2
DH_raw_PBE = 0.74208680 eV/atom
MT_PBE = 3657.01518771 K
STD_PBE = 102.12299549 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3797.9890502023472
STD_LMP = 105.83570531734233
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.98947926
  R2SCAN_energy_eV_per_atom = -23.40334241
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 1.54813557e-02 eV/atom
  SEM_R2SCAN_solid = 1.64841047e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.21878584
  R2SCAN_energy_eV_per_atom = -22.61049725
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 1.80189146e-02 eV/atom
  SEM_R2SCAN_liquid = 1.85106588e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.77069342 eV/atom
DH_LMP_R2SCAN = 0.77069342 eV/atom
DH_R2SCAN = 0.79284516 eV/atom
STD_DH_LMP_R2SCAN = 2.37561288e-02 eV/atom
STD_DH_R2SCAN = 2.47864923e-02 eV/atom
COV_DH_R2SCAN_LMP = 5.88074119e-04 (eV/atom)^2
DH_raw_R2SCAN = 0.79284516 eV/atom
MT_R2SCAN = 3907.15316833 K
STD_R2SCAN = 109.06470985 K
=== DFT corrections end ===

Submitted POSCAR

Ta1 Nb1 C2
1.0
   5.2699246700000000   -1.5855883500000001    0.0005923500000000
   5.2699246700000000    1.5855883500000001    0.0005923500000000
   4.7925568800000002   -0.0000000000000000    2.7051060499999999
Ta Nb C
1 1 2
direct
  -0.0000000000000000   -0.0000000000000000    0.0000000000000000 Ta
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Nb
   0.2523386200000000    0.2523386200000000    0.2523386200000000 C
   0.7476613800000000    0.7476613800000000    0.7476613800000000 C

Returned Output Files

No output files have been received yet.

Job 6ba1667f-fb40-4ad9-b02a-6d4d37009d7e

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files