SLUSCHI Job 3f0d815b-a711-462b-9379-99e561e2c49c

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.777697 ± 0.0603 eV/atom 75.0363 ± 5.82 kJ/mol of atoms	0.00022879 ± 1.92e-05 eV/(atom K) 22.0749 ± 1.85 J/(mol of atoms K)
PBE	0.737041 ± 0.0588 eV/atom 71.1136 ± 5.67 kJ/mol of atoms	Inherited from matched uMLIP estimate 22.0749 ± 1.85 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.777697 ± 0.0603 eV/atom 75.0363 ± 5.82 kJ/mol of atoms	0.00022879 ± 1.92e-05 eV/(atom K) 22.0749 ± 1.85 J/(mol of atoms K)
R2SCAN	0.769658 ± 0.0614 eV/atom 74.2607 ± 5.93 kJ/mol of atoms	Inherited from matched uMLIP estimate 22.0749 ± 1.85 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:
  -6.0518539200000001        0.0000000000000000        12.915070840000000     
   9.0777808800000006       -10.482121720000000        3.2287677100000001     
   9.0777808799999988        10.482121720000000        3.2287677100000001     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.263    14.237    14.237    94.823    93.738    93.738
In UNIT-cell, number of atoms:    1    2 total:     3
Inverse Matrix is:
  -2.3605517374606901E-002   4.7211034749213801E-002   4.7211034749213801E-002
  -2.4779225723469890E-018  -4.7700266544891831E-002   4.7700266544891838E-002
   6.6367646586045131E-002   2.2122548862015048E-002   2.2122548862015048E-002
In SUPER-cell, number of atoms:  112  224 total:  336
POSCAR_STRCT atoms = 336
Accepted radius = 14 with 336 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/3f0d815b-a711-462b-9379-99e561e2c49c/TiB2/Dir_lammps
['Ti', 'B']
elements: ['Ti', 'B']
counts: [112, 224]
solid atom IDs: 1:336
liquid atom IDs: 337:672
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 = 2877.262403
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 = 31936.2632
Pressure trial 2: scale=1.01
Pressure = -34242.5447
Pressure trial 3: scale=1.0050000000000001
Pressure = -2889.193214
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=1.0050000000000001
Pressure = 29830.0447
Pressure trial 2: scale=1.0150000000000001
Pressure = -33647.1246
Pressure trial 3: scale=1.0100000000000002
Pressure = -2446.955672
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=1.0100000000000002
Pressure = 129306.86
Pressure trial 2: scale=1.0200000000000002
Pressure = 71318.0178
Pressure trial 3: scale=1.0300000000000002
Pressure = 23456.399988
Pressure trial 4: scale=1.0400000000000003
Pressure = -26286.61964
Pressure trial 5: scale=1.0350000000000004
Pressure = -283.970635
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 = 6606.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6621.2407978153997
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=1.0350000000000004
Pressure = 56391.3711
Pressure trial 2: scale=1.0450000000000004
Pressure = 14900.5354
Pressure trial 3: scale=1.0550000000000004
Pressure = -23375.90086
Pressure trial 4: scale=1.0500000000000005
Pressure = -6816.62975
Pressure trial 5: scale=1.0450000000000006
Pressure = 15388.38035
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 = 9726.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9749.0070725333426
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=1.0450000000000006
Pressure = 56679.87723
Pressure trial 2: scale=1.0550000000000006
Pressure = 16658.1088
Pressure trial 3: scale=1.0650000000000006
Pressure = -19076.26855
Pressure trial 4: scale=1.0600000000000007
Pressure = -5452.13001
Pressure trial 5: scale=1.0550000000000008
Pressure = 13942.61214
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 = 14325.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14245.272707571523
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=1.0450000000000006
Pressure = 36348.6276
Pressure trial 2: scale=1.0550000000000006
Pressure = -2349.31444
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 1/1 resolved; 1/5 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
---------------------------------------------
    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 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3278.76 K
Uncertainty = 13778.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13762.838312608881
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
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=1.0550000000000006
Pressure = -5555.349719
Pressure trial 2: scale=1.0500000000000007
Pressure = 13987.9909
Pressure trial 3: scale=1.0525000000000007
Pressure = 3185.628766
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 2/4 resolved; 2/8 attempts
Starting NEW trajectory 3200/3, step_param=1200
Pressure trial 1: scale=1.0525000000000007
Pressure = 4377.09096
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 3/4 resolved; 3/8 attempts
Starting NEW trajectory 3200/4, step_param=1300
Pressure trial 1: scale=1.0525000000000007
Pressure = 10190.49785
Pressure trial 2: scale=1.0625000000000007
Pressure = -22364.81932
Pressure trial 3: scale=1.0575000000000008
Pressure = -9098.869857
Pressure trial 4: scale=1.0525000000000009
Pressure = 4344.23062
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 4/4 resolved; 4/8 attempts
3600, 3600, 4
Adaptive temp step = 100
3600 K: 1/4 resolved; 1/8 attempts
Starting NEW trajectory 3600/2, step_param=1100
Pressure trial 1: scale=1.0550000000000008
Pressure = 14204.91767
Pressure trial 2: scale=1.0650000000000008
Pressure = -25985.73747
Pressure trial 3: scale=1.060000000000001
Pressure = -6705.23277
Pressure trial 4: scale=1.055000000000001
Pressure = 10923.77621
Pressure trial 5: scale=1.057500000000001
Pressure = 5970.12626
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 2/4 resolved; 2/8 attempts
Starting NEW trajectory 3600/3, step_param=1200
Pressure trial 1: scale=1.057500000000001
Pressure = 3005.41868
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 3/4 resolved; 3/8 attempts
Starting NEW trajectory 3600/4, step_param=1300
Pressure trial 1: scale=1.057500000000001
Pressure = 6974.51803
Pressure trial 2: scale=1.067500000000001
Pressure = -27166.05823
Pressure trial 3: scale=1.062500000000001
Pressure = -9985.1651
Pressure trial 4: scale=1.0575000000000012
Pressure = 1215.32222
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 4/4 resolved; 4/8 attempts
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 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
    2800 |        1 |        0 |        1
    3200 |        4 |        0 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3399.40 K
Uncertainty = 107.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3398.6460783396733 107.81419166283870
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 0 4 4
 current fit
           1   3398.6460783396733        107.81419166283870     
 possibilities:
 current fit
           0   3398.6460783396733        107.81419166283870     
 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  -8.008087         0.129473          1003.137213  8.811008             -1527.252972  -0.00000001   down        9.42978104e-09      P1 (1)  solid   solid       solid        2.15847638e-08   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1500/1  -7.935536         0.192609          1492.306975  8.932182             59.145158     0.00000072    up          9.70577675e-09      P1 (1)  solid   solid       solid        0.00000000e+00   2.27749927e-08    Both original halves agree  11100         RESOLVED   
2000/1  -7.792853         0.260139          2015.521935  9.017660             29529.990450  -0.00001968   down        1.82399665e-07      P1 (1)  solid   solid       solid        1.10030959e-07   2.54768371e-07    Both original halves agree  11100         RESOLVED   
2800/1  -7.677010         0.358174          2775.080650  9.303981             12793.758390  -0.00001981   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  21100         RESOLVED   
3200/1  -7.624708         0.418977          3246.173920  9.460919             3273.713650   -0.00002786   down        0.00000000e+00      P1 (1)  solid   solid       solid        1.38050015e-07   0.00000000e+00    Both original halves agree  21100         RESOLVED   
3200/2  -7.664083         0.409772          3174.855700  9.396430             6188.765018   -0.00002101   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  31200         RESOLVED   
3200/3  -7.608897         0.413691          3205.223135  9.439712             13207.648725  -0.00002732   down        1.81409199e-07      P1 (1)  solid   solid       solid        1.81643143e-07   1.81175254e-07    Both original halves agree  21300         RESOLVED   
3200/4  -7.551786         0.415623          3220.188780  9.594855             -1355.752880  -0.00002323   down        1.04422459e-06      P1 (1)  solid   solid       solid        1.08245919e-07   1.98020326e-06    Both original halves agree  21400         RESOLVED   
3600/1  -6.770030         0.459155          3557.470900  11.036559            22515.083210  0.00002089    up          9.03993912e-05      P1 (1)  liquid  liquid      liquid       5.43981765e-05   1.26400606e-04    Both original halves agree  21100         RESOLVED   
3600/2  -6.871165         0.458648          3553.546305  10.789335            28117.310400  0.00001404    up          6.10019301e-05      P1 (1)  liquid  liquid      liquid       3.03070956e-05   9.16967645e-05    Both original halves agree  21200         RESOLVED   
3600/3  -6.999543         0.461861          3578.435395  10.590908            10884.918134  0.00001925    up          7.12626150e-05      P1 (1)  liquid  liquid      liquid       2.01718631e-05   1.22353367e-04    Both original halves agree  11300         RESOLVED   
3600/4  -6.743624         0.463680          3592.533050  11.150910            17969.029370  0.00001388    up          1.23184763e-04      P1 (1)  liquid  liquid      liquid       9.94980151e-05   1.46871511e-04    Both original halves agree  31400         RESOLVED   
500/1   -8.076157         0.064428          499.178513   8.691434             -739.642429   0.00000013    up          1.25925375e-10      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 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
    2800 |        1 |        0 |        1
    3200 |        4 |        0 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3399.17 K
Uncertainty = 107.70 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/3f0d815b-a711-462b-9379-99e561e2c49c/TiB2/Dir_lammps/cost_table.out
Collected 55 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 55
Total wall time                 = 6:31:39
Total seconds                  = 23499
Total GPU hours                = 6.53
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3399.1748415119596
STD_LMP = 107.69733054970484
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -7.61272106
  PBE_energy_eV_per_atom = -7.62841194
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 1.87890439e-02 eV/atom
  SEM_PBE_solid = 1.88346340e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -6.83502455
  PBE_energy_eV_per_atom = -6.89137090
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 5.73142006e-02 eV/atom
  SEM_PBE_liquid = 5.56988566e-02 eV/atom
DH_LMP_raw_PBE = 0.77769650 eV/atom
DH_LMP_PBE = 0.77769650 eV/atom
DH_PBE = 0.73704104 eV/atom
STD_DH_LMP_PBE = 6.03153858e-02 eV/atom
STD_DH_PBE = 5.87971604e-02 eV/atom
COV_DH_PBE_LMP = 3.54386666e-03 (eV/atom)^2
DH_raw_PBE = 0.73704104 eV/atom
MT_PBE = 3221.47695076 K
STD_PBE = 102.75971458 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3399.1748415119596
STD_LMP = 107.69733054970484
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -7.61272106
  R2SCAN_energy_eV_per_atom = -9.79467753
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 1.87890439e-02 eV/atom
  SEM_R2SCAN_solid = 1.98586278e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -6.83502455
  R2SCAN_energy_eV_per_atom = -9.02501992
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 5.73142006e-02 eV/atom
  SEM_R2SCAN_liquid = 5.81281891e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.77769650 eV/atom
DH_LMP_R2SCAN = 0.77769650 eV/atom
DH_R2SCAN = 0.76965761 eV/atom
STD_DH_LMP_R2SCAN = 6.03153858e-02 eV/atom
STD_DH_R2SCAN = 6.14267976e-02 eV/atom
COV_DH_R2SCAN_LMP = 3.70126009e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.76965761 eV/atom
MT_R2SCAN = 3364.03823056 K
STD_R2SCAN = 107.50984320 K
=== DFT corrections end ===

Submitted POSCAR

Ti1 B2
1.0
   3.0259269600000001   -0.0000000000000000    0.0000000000000000
  -1.5129634800000000    2.6205304300000001   -0.0000000000000000
  -0.0000000000000000   -0.0000000000000000    3.2287677100000001
Ti B
1 2
direct
  -0.0000000000000000   -0.0000000000000000    0.0000000000000000 Ti
   0.3333330000000000    0.6666670000000000    0.5000000000000000 B
   0.6666670000000000    0.3333330000000000    0.5000000000000000 B

Returned Output Files

No output files have been received yet.

Job 3f0d815b-a711-462b-9379-99e561e2c49c

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files