SLUSCHI Job 7b28c4db-6775-4233-848c-c60f1ec2013e

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.355287 ± 0.0336 eV/atom 34.28 ± 3.25 kJ/mol of atoms	0.000136731 ± 1.42e-05 eV/(atom K) 13.1925 ± 1.37 J/(mol of atoms K)
PBE	0.320464 ± 0.0298 eV/atom 30.9201 ± 2.87 kJ/mol of atoms	Inherited from matched uMLIP estimate 13.1925 ± 1.37 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.355287 ± 0.0336 eV/atom 34.28 ± 3.25 kJ/mol of atoms	0.000136731 ± 1.42e-05 eV/(atom K) 13.1925 ± 1.37 J/(mol of atoms K)
R2SCAN	0.342468 ± 0.0315 eV/atom 33.0432 ± 3.04 kJ/mol of atoms	Inherited from matched uMLIP estimate 13.1925 ± 1.37 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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
  -11.888188090000000       -5.1477376000000001        5.7993497400000003     
   3.7400000003628975E-006  -10.295474560000001       -8.6990246100000004     
   7.4301215300000010       -7.7216057199999995        8.6990246100000004     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.194    13.478    13.802    88.822    89.454    89.236
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
  -5.9376772030102026E-002   1.4939973406585848E-009   3.9584516180732027E-002
  -2.4486589805653592E-002  -5.5502888001751897E-002  -3.9178494797982834E-002
   2.8980357182382368E-002  -4.9266607210050016E-002   4.6368571491811783E-002
In SUPER-cell, number of atoms:  119  119 total:  238
POSCAR_STRCT atoms = 238
Accepted radius = 14 with 238 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/7b28c4db-6775-4233-848c-c60f1ec2013e/NbN/Dir_lammps
['Nb', 'N']
elements: ['Nb', 'N']
counts: [119, 119]
solid atom IDs: 1:238
liquid atom IDs: 239:476
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 = -10507.64053
Pressure trial 2: scale=0.995
Pressure = 26685.8039
Pressure trial 3: scale=0.9974999999999999
Pressure = 7753.94563
Pressure trial 4: scale=0.9999999999999999
Pressure = -10507.63653
Pressure trial 5: scale=0.9987499999999999
Pressure = -1416.831819
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 = 24205.546
Pressure trial 2: scale=1.0087499999999998
Pressure = -52859.5277
Pressure trial 3: scale=1.00375
Pressure = -15538.96296
Pressure trial 4: scale=0.9987499999999999
Pressure = 24205.4945
Pressure trial 5: scale=1.00125
Pressure = 4412.922286
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=1.00125
Pressure = 104135.4309
Pressure trial 2: scale=1.01125
Pressure = 40615.3356
Pressure trial 3: scale=1.02125
Pressure = -13487.33698
Pressure trial 4: scale=1.01625
Pressure = 20527.95269
Pressure trial 5: scale=1.01875
Pressure = 3670.77698
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=1.01875
Pressure = 85277.7205
Pressure trial 2: scale=1.02875
Pressure = 28228.2326
Pressure trial 3: scale=1.03875
Pressure = -12592.923491
Pressure trial 4: scale=1.0337500000000002
Pressure = 17168.29601
Pressure trial 5: scale=1.0362500000000001
Pressure = -285.3623
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 6614.6803730748525
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=1.0362500000000001
Pressure = 63173.1254
Pressure trial 2: scale=1.0462500000000001
Pressure = 18927.80774
Pressure trial 3: scale=1.0562500000000001
Pressure = -7223.82041
Pressure trial 4: scale=1.0512500000000002
Pressure = 17475.47628
Pressure trial 5: scale=1.0537500000000002
Pressure = -183.5282
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 10808.540503825283
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=1.0362500000000001
Pressure = 26904.12259
Pressure trial 2: scale=1.0462500000000001
Pressure = -1851.918427
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 10412.188126715335
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=1.0462500000000001
Pressure = -1031.91214
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=1.0462500000000001
Pressure = -10756.0448
Pressure trial 2: scale=1.0412500000000002
Pressure = 17018.3483
Pressure trial 3: scale=1.0437500000000002
Pressure = 1826.27803
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=1.0437500000000002
Pressure = 3929.21081
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 = 7386.61702
Pressure trial 2: scale=1.0637500000000002
Pressure = -18474.748569
Pressure trial 3: scale=1.0587500000000003
Pressure = -14880.42427
Pressure trial 4: scale=1.0537500000000004
Pressure = -669.67588
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=1.0537500000000004
Pressure = -7372.38246
Pressure trial 2: scale=1.0487500000000005
Pressure = 13851.68342
Pressure trial 3: scale=1.0512500000000005
Pressure = -2766.44775
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=1.0512500000000005
Pressure = 4725.88625
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: 2598.4422431754360 108.86832506682958
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   2598.4422431754360        108.86832506682958     
 possibilities:
 current fit
           0   2598.4422431754360        108.86832506682958     
 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  -10.143719        0.128047          992.704020   11.344404            -1550.760037  0.00000029    up          5.56627471e-10      P1 (1)  solid   solid       solid        7.09923561e-09   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1500/1  -10.054443        0.191136          1481.803055  11.502872            -5178.018335  -0.00000187   down        1.57151223e-08      P1 (1)  solid   solid       solid        1.32257008e-08   1.82045437e-08    Both original halves agree  11100         RESOLVED   
2000/1  -9.796561         0.260915          2022.772565  12.154001            10622.965453  -0.00000793   down        1.46741080e-06      P1 (1)  solid   solid       solid        6.14180866e-08   2.87340352e-06    Both original halves agree  11100         RESOLVED   
2400/1  -9.772954         0.314377          2437.242765  12.513356            4898.465409   -0.00000461   down        6.81032739e-07      P1 (1)  solid   solid       solid        1.54407022e-07   5.09534540e-07    Both original halves agree  41100         RESOLVED   
2400/2  -9.663517         0.310921          2410.456540  12.690931            1460.402806   -0.00000472   down        1.18290158e-06      P1 (1)  solid   solid       solid        1.03520382e-06   1.33059933e-06    Both original halves agree  21200         RESOLVED   
2400/3  -9.766186         0.307274          2382.183210  12.596477            -4394.681441  -0.00000656   down        1.27661635e-07      P1 (1)  solid   solid       solid        2.08327800e-07   0.00000000e+00    Both original halves agree  41300         RESOLVED   
2400/4  -9.699337         0.308579          2392.294150  12.683660            -189.613806   -0.00000577   down        6.21214437e-07      P1 (1)  solid   solid       solid        1.25161310e-07   8.04968730e-07    Both original halves agree  31400         RESOLVED   
2800/1  -9.364322         0.360450          2794.436740  14.213000            747.227455    0.00000945    up          3.57157785e-05      P1 (1)  liquid  liquid      liquid       4.56842228e-05   2.57473342e-05    Both original halves agree  11100         RESOLVED   
2800/2  -9.415459         0.358131          2776.451885  13.828426            3929.012668   0.00001212    up          2.56517829e-05      P1 (1)  liquid  liquid      liquid       1.41049475e-05   3.71986183e-05    Both original halves agree  11200         RESOLVED   
2800/3  -9.378849         0.359957          2790.613980  14.026485            5222.395897   0.00001623    up          2.68724743e-05      P1 (1)  liquid  liquid      liquid       1.86390242e-05   3.51059244e-05    Both original halves agree  11300         RESOLVED   
2800/4  -9.345198         0.360755          2796.799470  14.279196            386.384019    0.00000896    up          3.77522811e-05      P1 (1)  liquid  liquid      liquid       4.24649744e-05   3.30395877e-05    Both original halves agree  21400         RESOLVED   
500/1   -10.212206        0.064516          500.168818   11.222238            457.652663    -0.00000010   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 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/7b28c4db-6775-4233-848c-c60f1ec2013e/NbN/Dir_lammps/cost_table.out
Collected 52 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 52
Total wall time                 = 3:57:34
Total seconds                  = 14254
Total GPU hours                = 3.96
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 2598.442243175436
STD_LMP = 108.86832506682958
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.72021765
  PBE_energy_eV_per_atom = -9.89478764
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 2.85755489e-02 eV/atom
  SEM_PBE_solid = 2.54110273e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.36493046
  PBE_energy_eV_per_atom = -9.57432320
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 1.77410163e-02 eV/atom
  SEM_PBE_liquid = 1.54775714e-02 eV/atom
DH_LMP_raw_PBE = 0.35528718 eV/atom
DH_LMP_PBE = 0.35528718 eV/atom
DH_PBE = 0.32046444 eV/atom
STD_DH_LMP_PBE = 3.36348874e-02 eV/atom
STD_DH_PBE = 2.97535800e-02 eV/atom
COV_DH_PBE_LMP = 9.98403332e-04 (eV/atom)^2
DH_raw_PBE = 0.32046444 eV/atom
MT_PBE = 2343.76127005 K
STD_PBE = 99.44011120 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2598.442243175436
STD_LMP = 108.86832506682958
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.72021765
  R2SCAN_energy_eV_per_atom = -17.74148723
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 2.85755489e-02 eV/atom
  SEM_R2SCAN_solid = 2.69180513e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.36493046
  R2SCAN_energy_eV_per_atom = -17.39901898
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 1.77410163e-02 eV/atom
  SEM_R2SCAN_liquid = 1.64120525e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.35528718 eV/atom
DH_LMP_R2SCAN = 0.35528718 eV/atom
DH_R2SCAN = 0.34246825 eV/atom
STD_DH_LMP_R2SCAN = 3.36348874e-02 eV/atom
STD_DH_R2SCAN = 3.15267656e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.05675448e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.34246825 eV/atom
MT_R2SCAN = 2504.68919271 K
STD_R2SCAN = 106.91637793 K
=== DFT corrections end ===

Submitted POSCAR

Nb1 N1
1.0
   2.9720474900000000    0.0000000800000000    0.0000000000000000
  -1.4860246800000001    2.5738686000000000    0.0000000000000000
   0.0000000000000000    0.0000000000000000    2.8996748700000001
Nb N
1 1
direct
   0.3333330500000000    0.6666669400000000    0.5000000000000000 Nb
  -0.0000000500000000    0.0000000600000000   -0.0000000000000000 N

Returned Output Files

No output files have been received yet.

Job 7b28c4db-6775-4233-848c-c60f1ec2013e

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files