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Job efda765b-e652-4b85-91ba-5401a67f57fe

Job Information

Name
TiB2
MLP
MatterSim-v1.0.0-5M
Space group
P6/mmm (191)
Materials Project
mp-aaaaabsb
Status
Completed
Worker
sc046-949877
Created
20260810 12:03:02
Updated
20260919 20:52:03

Melting Temperature

uMLIP: 2997 +/- 107 K
PBE-corrected MT: 2828 ± 105 K
R2SCAN-corrected MT: 2944 ± 109 K
Reported uncertainties are propagated standard errors from the solid/liquid enthalpy sampling and the uncorrected melting-temperature uncertainty.
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Temperature Fit

Download MPFit Figure
MPFit
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:
  -9.0777808800000006        0.0000000000000000        6.4575354200000001     
   4.5388904400000003       -7.8615912899999998        6.4575354200000001     
   4.5388904400000003        7.8615912899999998        6.4575354200000001     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.140    11.140    11.140    89.771    89.771    89.771
In UNIT-cell, number of atoms:    1    2 total:     3
Inverse Matrix is:
  -7.3439387387665894E-002   3.6719693693832947E-002   3.6719693693832947E-002
   0.0000000000000000       -6.3600355393189117E-002   6.3600355393189117E-002
   5.1619280678035111E-002   5.1619280678035111E-002   5.1619280678035111E-002
In SUPER-cell, number of atoms:   54  108 total:  162
POSCAR_STRCT atoms = 162
Accepted radius = 11 with 162 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/efda765b-e652-4b85-91ba-5401a67f57fe/TiB2/Dir_lammps
['Ti', 'B']
elements: ['Ti', 'B']
counts: [54, 108]
solid atom IDs: 1:162
liquid atom IDs: 163:324
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 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1802.077904
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 29889.580000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -36655.098600
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -4633.093957
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 30641.077900
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -33725.137400
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -2135.805667
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 126151.380000
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 75321.011000
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = 16264.582640
New scale = 1.0400000000000003
==============================
Iteration 4
Current scale = 1.0400000000000003
Pressure = -18421.577020
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 5
Current scale = 1.0350000000000004
Pressure = -6704.729813
New scale = 1.0300000000000005
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/efda765b-e652-4b85-91ba-5401a67f57fe/TiB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/efda765b-e652-4b85-91ba-5401a67f57fe/TiB2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    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 = 6609.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6614.5537519418758
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 ...
Using closest available scale or default: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 82709.113500
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = 40531.310300
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = -9615.450450
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 4
Current scale = 1.0450000000000006
Pressure = 18648.569550
Step reduced to 0.0025
New scale = 1.0475000000000005
==============================
Iteration 5
Current scale = 1.0475000000000005
Pressure = 5340.642660
New scale = 1.0500000000000005
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/efda765b-e652-4b85-91ba-5401a67f57fe/TiB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/efda765b-e652-4b85-91ba-5401a67f57fe/TiB2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    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 = 9752.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9724.9926758049914
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 ...
Using closest available scale or default: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 43623.962000
New scale = 1.0600000000000005
==============================
Iteration 2
Current scale = 1.0600000000000005

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2997.858604097331
STD_LMP = 106.8063833892632
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -7.65141798
  PBE_energy_eV_per_atom = -7.65557712
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 1.26021290e-02 eV/atom
  SEM_PBE_solid = 1.23904735e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -7.34683588
  PBE_energy_eV_per_atom = -7.36821740
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 3.40070556e-02 eV/atom
  SEM_PBE_liquid = 3.45282806e-02 eV/atom
DH_LMP_raw_PBE = 0.30458210 eV/atom
DH_LMP_PBE = 0.30458210 eV/atom
DH_PBE = 0.28735972 eV/atom
STD_DH_LMP_PBE = 3.62669751e-02 eV/atom
STD_DH_PBE = 3.66841382e-02 eV/atom
COV_DH_PBE_LMP = 1.32909787e-03 (eV/atom)^2
DH_raw_PBE = 0.28735972 eV/atom
MT_PBE = 2828.34678093 K
STD_PBE = 104.81500200 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2997.858604097331
STD_LMP = 106.8063833892632
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -7.65141798
  R2SCAN_energy_eV_per_atom = -9.82291717
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 1.26021290e-02 eV/atom
  SEM_R2SCAN_solid = 1.29445688e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -7.34683588
  R2SCAN_energy_eV_per_atom = -9.52378024
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 3.40070556e-02 eV/atom
  SEM_R2SCAN_liquid = 3.56715220e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.30458210 eV/atom
DH_LMP_R2SCAN = 0.30458210 eV/atom
DH_R2SCAN = 0.29913693 eV/atom
STD_DH_LMP_R2SCAN = 3.62669751e-02 eV/atom
STD_DH_R2SCAN = 3.79475868e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.37491400e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.29913693 eV/atom
MT_R2SCAN = 2944.26431905 K
STD_R2SCAN = 108.54469620 K
=== DFT corrections end ===
Pressure = -2377.998330
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/efda765b-e652-4b85-91ba-5401a67f57fe/TiB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/efda765b-e652-4b85-91ba-5401a67f57fe/TiB2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    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 = 14260.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14283.352089315702
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
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 15945.062460
New scale = 1.0600000000000005
==============================
Iteration 2
Current scale = 1.0600000000000005
Pressure = -13476.912180
Step reduced to 0.005
New scale = 1.0550000000000006
==============================
Iteration 3
Current scale = 1.0550000000000006
Pressure = -3556.950723
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/efda765b-e652-4b85-91ba-5401a67f57fe/TiB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/efda765b-e652-4b85-91ba-5401a67f57fe/TiB2/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    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 = 14376.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14425.191452248877
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
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 1914.592000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 3576.736130
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -1611.990092
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = -5085.971829
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 2
Current scale = 1.0500000000000007
Pressure = 17147.041500
Step reduced to 0.0025
New scale = 1.0525000000000007
==============================
Iteration 3
Current scale = 1.0525000000000007
Pressure = 8501.246540
New scale = 1.0550000000000006
==============================
Iteration 4
Current scale = 1.0550000000000006
Pressure = -1608.226822
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = 831.472137
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = 10134.048900
New scale = 1.0650000000000006
==============================
Iteration 2
Current scale = 1.0650000000000006
Pressure = -30220.063400
Step reduced to 0.005
New scale = 1.0600000000000007
==============================
Iteration 3
Current scale = 1.0600000000000007
Pressure = 868.659850
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/efda765b-e652-4b85-91ba-5401a67f57fe/TiB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/efda765b-e652-4b85-91ba-5401a67f57fe/TiB2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    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          = 2996.75 K
Uncertainty = 107.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.4544742850258 106.53183678938784
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   2997.4544742850258        106.53183678938784     
 possibilities:
 current fit
           0   2997.4544742850258        106.53183678938784     
 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         
------  ----------------  ----------------  -----------  -------------------  -------------  ------------  ----------  ------------------  ------------
1000/1  -8.007387         0.128534          997.463099   8.815676             -2311.637274   0.00000046    up          1.030e-08           P6/mmm (191)
1500/1  -7.938508         0.195037          1513.541680  8.931654             -986.431926    -0.00000003   down        9.350e-10           P1 (1)      
2000/1  -7.741592         0.256763          1992.557735  9.032766             36137.348400   -0.00000644   down        1.200e-07           P1 (1)      
2800/1  -7.680415         0.362023          2809.401050  9.369305             1660.456060    -0.00004152   down        3.120e-07           P1 (1)      
2800/2  -7.631027         0.368823          2862.169725  9.590404             -32811.840300  -0.00005336   down        2.250e-07           P1 (1)      
2800/3  -7.629017         0.362676          2814.470115  9.561058             -29120.236100  -0.00004469   down        1.400e-06           P1 (1)      
2800/4  -7.604180         0.365291          2834.763515  9.581971             -25971.950510  -0.00004239   down        7.370e-08           P1 (1)      
3200/1  -7.330048         0.415643          3225.506970  10.078102            -14284.517825  -0.00001931   down        1.160e-05           P1 (1)      
3200/2  -7.267933         0.417783          3242.119455  10.200707            -15190.600945  -0.00001381   down        2.030e-05           P1 (1)      
3200/3  -7.398716         0.419372          3254.444830  10.079523            -40715.964950  -0.00003352   down        9.280e-06           P1 (1)      
3200/4  -7.314351         0.423139          3283.682635  10.142436            -18439.852518  -0.00002095   down        1.300e-05           P1 (1)      
3600/1  -6.975006         0.456086          3539.359380  10.630209            9311.025812    0.00001986    up          4.130e-05           P1 (1)      
500/1   -8.076938         0.064999          504.412595   8.690051             -797.123682    -0.00000012   down        5.380e-09           P6/mmm (191)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/efda765b-e652-4b85-91ba-5401a67f57fe/TiB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/efda765b-e652-4b85-91ba-5401a67f57fe/TiB2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    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          = 2997.86 K
Uncertainty = 106.81 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/efda765b-e652-4b85-91ba-5401a67f57fe/TiB2/Dir_lammps/cost_table.out
Collected 46 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 46
Total wall time                 = 2:32:30
Total seconds                  = 9150
Total GPU hours                = 2.54
====================================
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.