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Job b8aaff8c-11c3-4337-a79c-0985e048d7fb

Job Information

Name
Nb
MLP
MatterSim-v1.0.0-5M
Space group
Im-3m (229)
Materials Project
mp-aaaaaacx
Status
Completed
Worker
sc046-949877
Created
20260810 12:02:31
Updated
20260919 20:51:28

Melting Temperature

uMLIP: 2599 +/- 110 K
PBE-corrected MT: 2469 ± 106 K
R2SCAN-corrected MT: 2628 ± 112 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:
  -2.0200000001580065E-006  -9.3836809999999993        5.7463037400000001     
   8.1265107199999989        4.6918405399999994        5.7463078599999999     
  -8.1265086999999987        4.6918405199999995        5.7463058000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.003    11.003    11.003    95.216    95.216    95.216
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
  -7.2648751452197621E-009   6.1527021776762551E-002  -6.1527036568785221E-002
  -7.1045337617807860E-002   3.5522636462304490E-002   3.5522662951823616E-002
   5.8008283296416295E-002   5.8008282925506791E-002   5.8008282925506693E-002
In SUPER-cell, number of atoms:   72 total:   72
POSCAR_STRCT atoms = 72
Accepted radius = 11 with 72 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/b8aaff8c-11c3-4337-a79c-0985e048d7fb/Nb/Dir_lammps
['Nb']
elements: ['Nb']
counts: [72]
solid atom IDs: 1:72
liquid atom IDs: 73:144
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 = -7188.319430
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 13281.999720
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 2886.173434
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 23463.220600
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -18499.037410
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = 1539.600242
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025
==============================
Iteration 1
Current scale = 1.0025
Pressure = 30894.235300
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -10734.303990
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = 10402.783804
Step reduced to 0.0025
New scale = 1.01
==============================
Iteration 4
Current scale = 1.01
Pressure = -132.606820
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 36787.914900
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 1732.003867
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/b8aaff8c-11c3-4337-a79c-0985e048d7fb/Nb/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b8aaff8c-11c3-4337-a79c-0985e048d7fb/Nb/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 = 6613.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6612.3474611964893
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: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 19618.609000
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -10352.664390
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = 8895.335740
Step reduced to 0.0025
New scale = 1.0275
==============================
Iteration 4
Current scale = 1.0275
Pressure = -2058.014083
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b8aaff8c-11c3-4337-a79c-0985e048d7fb/Nb/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b8aaff8c-11c3-4337-a79c-0985e048d7fb/Nb/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2050.41 K
Uncertainty = 10820.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10802.436678408474
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
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 16425.552040
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -16840.091100
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = -1124.480700
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b8aaff8c-11c3-4337-a79c-0985e048d7fb/Nb/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b8aaff8c-11c3-4337-a79c-0985e048d7fb/Nb/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
    2400 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2452.14 K
Uncertainty = 10445.03 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10442.581184599927
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
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 3957.934802
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 5372.462270
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -22954.720780
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2598.930431224541
STD_LMP = 108.89534726980862
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.78757552
  PBE_energy_eV_per_atom = -9.95747855
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 1.13916104e-02 eV/atom
  SEM_PBE_solid = 1.21361525e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.43848212
  PBE_energy_eV_per_atom = -9.62585269
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 6.17747548e-02 eV/atom
  SEM_PBE_liquid = 6.13883967e-02 eV/atom
DH_LMP_raw_PBE = 0.34909340 eV/atom
DH_LMP_PBE = 0.34909340 eV/atom
DH_PBE = 0.33162586 eV/atom
STD_DH_LMP_PBE = 6.28163125e-02 eV/atom
STD_DH_PBE = 6.25765248e-02 eV/atom
COV_DH_PBE_LMP = 3.92922438e-03 (eV/atom)^2
DH_raw_PBE = 0.33162586 eV/atom
MT_PBE = 2468.88805244 K
STD_PBE = 106.47584109 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2598.930431224541
STD_LMP = 108.89534726980862
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.78757552
  R2SCAN_energy_eV_per_atom = -24.59390003
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 1.13916104e-02 eV/atom
  SEM_R2SCAN_solid = 1.24352010e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.43848212
  R2SCAN_energy_eV_per_atom = -24.24096134
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 6.17747548e-02 eV/atom
  SEM_R2SCAN_liquid = 6.45314917e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.34909340 eV/atom
DH_LMP_R2SCAN = 0.34909340 eV/atom
DH_R2SCAN = 0.35293869 eV/atom
STD_DH_LMP_R2SCAN = 6.28163125e-02 eV/atom
STD_DH_R2SCAN = 6.57187008e-02 eV/atom
COV_DH_R2SCAN_LMP = 4.12617490e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.35293869 eV/atom
MT_R2SCAN = 2627.55779472 K
STD_R2SCAN = 112.33595094 K
=== DFT corrections end ===
Pressure = -11994.581026
New scale = 1.0250000000000004
==============================
Iteration 4
Current scale = 1.0250000000000004
Pressure = 7539.296960
Step reduced to 0.0025
New scale = 1.0275000000000003
==============================
Iteration 5
Current scale = 1.0275000000000003
Pressure = -2983.215269
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -3723.182820
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 4392.680992
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 13539.067710
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = -14308.269845
Step reduced to 0.005
New scale = 1.0325000000000002
==============================
Iteration 3
Current scale = 1.0325000000000002
Pressure = 7356.075280
Step reduced to 0.0025
New scale = 1.0350000000000001
==============================
Iteration 4
Current scale = 1.0350000000000001
Pressure = -6808.641538
Step reduced to 0.00125
New scale = 1.0337500000000002
==============================
Iteration 5
Current scale = 1.0337500000000002
Pressure = -3409.001738
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0337500000000002
==============================
Iteration 1
Current scale = 1.0337500000000002
Pressure = -4796.037846
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b8aaff8c-11c3-4337-a79c-0985e048d7fb/Nb/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b8aaff8c-11c3-4337-a79c-0985e048d7fb/Nb/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2400 |        4 |        0 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2598.27 K
Uncertainty = 109.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2598.8714228729064 109.24921581981842
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   2598.8714228729064        109.24921581981842     
 possibilities:
 current fit
           0   2598.8714228729064        109.24921581981842     
 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  -9.988293         0.131336          1023.163083  18.755002            -2346.457858  -0.00000045   down        4.920e-09           P1 (1)
1500/1  -9.912907         0.191638          1492.942015  19.054140            -3646.425375  0.00000137    up          3.540e-08           P1 (1)
2000/1  -9.845841         0.260270          2027.617885  19.111367            13137.962070  -0.00000549   down        2.320e-07           P1 (1)
2400/1  -9.760664         0.300660          2342.275130  19.386639            15851.077160  -0.00000670   down        2.840e-07           P1 (1)
2400/2  -9.761806         0.309154          2408.448600  19.436462            12337.217010  -0.00001762   down        3.450e-07           P1 (1)
2400/3  -9.766233         0.306351          2386.608275  19.368552            16315.764015  -0.00000867   down        5.420e-08           P1 (1)
2400/4  -9.778144         0.312384          2433.606820  19.325335            17445.287395  -0.00001386   down        1.340e-07           P1 (1)
2800/1  -9.377405         0.353134          2751.070545  21.107426            -9570.470703  0.00001171    up          5.790e-05           P1 (1)
2800/2  -9.588060         0.359504          2800.691765  20.192340            -50.737974    -0.00001123   down        4.920e-06           P1 (1)
2800/3  -9.382014         0.356729          2779.074090  21.005474            -6123.458326  0.00000581    up          5.340e-05           P1 (1)
2800/4  -9.391747         0.354102          2758.607660  20.975891            -6987.706334  0.00000544    up          5.700e-05           P1 (1)
500/1   -10.044537        0.063490          494.618022   18.500242            882.317194    0.00000002    up          1.130e-08           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/b8aaff8c-11c3-4337-a79c-0985e048d7fb/Nb/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b8aaff8c-11c3-4337-a79c-0985e048d7fb/Nb/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2400 |        4 |        0 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2598.93 K
Uncertainty = 108.90 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/b8aaff8c-11c3-4337-a79c-0985e048d7fb/Nb/Dir_lammps/cost_table.out
Collected 45 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 45
Total wall time                 = 1:21:36
Total seconds                  = 4896
Total GPU hours                = 1.36
====================================
Submitted POSCAR 
Nb1
1.0
   2.7088365699999999    0.0000000000000000   -0.9577172900000001
  -1.3544177799999999    2.3459202499999998   -0.9577172900000001
   0.0000000000000000    0.0000000100000000    2.8731529000000000
Nb
1
direct
  -0.0000000000000000   -0.0000000000000000   -0.0000000000000000 Nb

Returned Output Files

No output files have been received yet.