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Job 4ec255f0-3d09-4c48-95c7-1ef0058925f0

Job Information

Name
Co
MLP
MatterSim-v1.0.0-5M
Space group
Fm-3m (225)
Materials Project
mp-aaaaaady
Status
Completed
Worker
sc046-949877
Created
20260810 12:02:26
Updated
20260919 20:50:17

Melting Temperature

uMLIP: 1651 +/- 39 K
PBE-corrected MT: 1744 ± 56 K
R2SCAN-corrected MT: 2016 ± 63 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:
   4.3029141900000001       -2.9999999999999997E-008  -9.9371513300000007     
   9.3229801600000002       -4.0568263900000003        3.7264336800000000     
  -3.5857635800000001       -10.142066080000001       -1.2421466199999998     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.829    10.829    10.829    88.492    91.508    88.492
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
   3.3767634244513428E-002   7.9453200434116883E-002  -3.1781279944501584E-002
  -1.4045387268775461E-003  -3.2304613373348973E-002  -8.5677394039037333E-002
  -8.6010642187172665E-002   3.4404256632973515E-002  -1.3761702256298079E-002
In SUPER-cell, number of atoms:  117 total:  117
POSCAR_STRCT atoms = 117
Accepted radius = 11 with 117 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/4ec255f0-3d09-4c48-95c7-1ef0058925f0/Co/Dir_lammps
['Co']
elements: ['Co']
counts: [117]
solid atom IDs: 1:117
liquid atom IDs: 118:234
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 = 3773.386021
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 = 67465.725400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 19763.427690
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -19850.341940
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = -792.934343
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 47055.516900
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 6753.960000
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = -30661.586800
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 4
Current scale = 1.0300000000000002
Pressure = -16549.253247
New scale = 1.0250000000000004
==============================
Iteration 5
Current scale = 1.0250000000000004
Pressure = 6904.474341
Step reduced to 0.0025
New scale = 1.0275000000000003
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 30488.634760
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = -6600.749690
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = 7445.831570
Step reduced to 0.0025
New scale = 1.0350000000000004
==============================
Iteration 4
Current scale = 1.0350000000000004
Pressure = -269.504438
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/4ec255f0-3d09-4c48-95c7-1ef0058925f0/Co/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4ec255f0-3d09-4c48-95c7-1ef0058925f0/Co/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1514.74 K
Uncertainty = 7262.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7243.9711769506757
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -14103.512160
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = 2076.098550
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/4ec255f0-3d09-4c48-95c7-1ef0058925f0/Co/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4ec255f0-3d09-4c48-95c7-1ef0058925f0/Co/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1539.20 K
Uncertainty = 7287.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1539.1992590000000 7275.6453489222049
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -4020.764794
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/4ec255f0-3d09-4c48-95c7-1ef0058925f0/Co/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4ec255f0-3d09-4c48-95c7-1ef0058925f0/Co/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1625 |        1 |        0 |        1
    1750 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1655.45 K
Uncertainty = 7014.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1655.4482070000001 7028.1366908942291
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 3877.509660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -1031.521510
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 1796.116951
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 188.818586
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = -2760.807191
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 1483.715150
Converged!
Now running full trajectory...
Completed!
==============================

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1650.9309785970008
STD_LMP = 38.37278636462999
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -6.86186197
  PBE_energy_eV_per_atom = -6.68399703
  N_solid_PBE = 7
  SEM_lammps_solid_PBE = 3.44937016e-03 eV/atom
  SEM_PBE_solid = 4.32788972e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -6.66512333
  PBE_energy_eV_per_atom = -6.47912170
  N_liquid_PBE = 5
  SEM_lammps_liquid_PBE = 6.82490416e-03 eV/atom
  SEM_PBE_liquid = 4.86962211e-03 eV/atom
DH_LMP_raw_PBE = 0.19673863 eV/atom
DH_LMP_PBE = 0.14462838 eV/atom
DH_PBE = 0.15276507 eV/atom
STD_DH_LMP_PBE = 7.64705638e-03 eV/atom
STD_DH_PBE = 6.51489439e-03 eV/atom
COV_DH_PBE_LMP = 4.56317614e-05 (eV/atom)^2
Cp_solid_PBE = 2.02650997e-04 eV/atom/K
Cp_liquid_PBE = 5.57296581e-04 eV/atom/K
Cp_avg_PBE = 3.03976496e-04 eV/atom/K
DeltaT_PBE = 171.43 K
DH_raw_PBE = 0.20487533 eV/atom
MT_PBE = 1743.81126070 K
STD_PBE = 55.80048955 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 1650.9309785970008
STD_LMP = 38.37278636462999
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -6.86186197
  R2SCAN_energy_eV_per_atom = -12.49143516
  N_solid_R2SCAN = 7
  SEM_lammps_solid_R2SCAN = 3.44937016e-03 eV/atom
  SEM_R2SCAN_solid = 3.79184378e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -6.66512333
  R2SCAN_energy_eV_per_atom = -12.26272658
  N_liquid_R2SCAN = 5
  SEM_lammps_liquid_R2SCAN = 6.82490416e-03 eV/atom
  SEM_R2SCAN_liquid = 5.81804822e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.19673863 eV/atom
DH_LMP_R2SCAN = 0.14462838 eV/atom
DH_R2SCAN = 0.17659833 eV/atom
STD_DH_LMP_R2SCAN = 7.64705638e-03 eV/atom
STD_DH_R2SCAN = 6.94462125e-03 eV/atom
COV_DH_R2SCAN_LMP = 4.98545365e-05 (eV/atom)^2
Cp_solid_R2SCAN = 2.02650997e-04 eV/atom/K
Cp_liquid_R2SCAN = 5.57296581e-04 eV/atom/K
Cp_avg_R2SCAN = 3.03976496e-04 eV/atom/K
DeltaT_R2SCAN = 171.43 K
DH_raw_R2SCAN = 0.22870859 eV/atom
MT_R2SCAN = 2015.86758632 K
STD_R2SCAN = 63.05603832 K
=== DFT corrections end ===
Wrote /data/qhong7/qhong7/sluschi_auto/4ec255f0-3d09-4c48-95c7-1ef0058925f0/Co/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4ec255f0-3d09-4c48-95c7-1ef0058925f0/Co/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1625 |        3 |        1 |        4
    1750 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1641.57 K
Uncertainty = 114.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1641.1117776399910 115.34747066946203
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 3 1 4
1750 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -9636.906210
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = 15026.864700
Step reduced to 0.0025
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = 4068.674203
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 1632.947281
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -526.085737
Converged!
Now running full trajectory...
Completed!
==============================
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
Wrote /data/qhong7/qhong7/sluschi_auto/4ec255f0-3d09-4c48-95c7-1ef0058925f0/Co/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4ec255f0-3d09-4c48-95c7-1ef0058925f0/Co/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        4 |        0 |        4
    1625 |        3 |        1 |        4
    1750 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1650.81 K
Uncertainty = 38.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1650.8804780182693 38.224184308332916
500 1 0 1
1000 1 0 1
1500 4 0 4
1625 3 1 4
1750 0 4 4
2000 0 1 1
 current fit
           1   1650.8804780182693        38.224184308332916     
 possibilities:
 current fit
           0   1650.8804780182693        38.224184308332916     
 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  -6.940120         0.129392          1005.319996  11.314235            3076.107318   -0.00000125   down        1.360e-08           P1 (1)
1500/1  -6.870334         0.194354          1510.037485  11.447625            22139.510650  -0.00000627   down        2.200e-08           P1 (1)
1500/2  -6.867185         0.192523          1495.811405  11.468185            20943.397250  -0.00000628   down        5.900e-08           P1 (1)
1500/3  -6.863716         0.192711          1497.278725  11.509395            16071.803250  -0.00001189   down        2.840e-08           P1 (1)
1500/4  -6.866950         0.193096          1500.265110  11.499482            15782.758355  -0.00000411   down        2.310e-08           P1 (1)
1625/1  -6.833643         0.212995          1654.874480  11.747097            -3465.313286  -0.00001929   down        3.850e-08           P1 (1)
1625/2  -6.843207         0.206543          1604.741285  11.560998            18969.835785  -0.00000390   down        6.160e-08           P1 (1)
1625/3  -6.725571         0.208792          1622.221120  12.134402            -9820.429285  -0.00000369   down        3.790e-06           P1 (1)
1625/4  -6.845430         0.211295          1641.662795  11.563268            18181.005480  -0.00000761   down        1.990e-07           P1 (1)
1750/1  -6.649852         0.225852          1754.765845  12.391497            -8907.585070  0.00000298    up          3.950e-05           P1 (1)
1750/2  -6.649186         0.223100          1733.383795  12.341318            -967.922160   0.00000590    up          2.190e-05           P1 (1)
1750/3  -6.658327         0.222970          1732.373895  12.261328            3863.042645   0.00000611    up          2.640e-05           P1 (1)
1750/4  -6.662700         0.222512          1728.815790  12.341585            -7630.423389  0.00000360    up          1.480e-05           P1 (1)
2000/1  -6.591057         0.256750          1994.828610  12.645229            -9573.113050  0.00000339    up          6.290e-05           P1 (1)
500/1   -7.003342         0.063997          497.227197   11.107707            -1614.780431  0.00000002    up          2.190e-08           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/4ec255f0-3d09-4c48-95c7-1ef0058925f0/Co/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4ec255f0-3d09-4c48-95c7-1ef0058925f0/Co/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        4 |        0 |        4
    1625 |        3 |        1 |        4
    1750 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1650.93 K
Uncertainty = 38.37 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/4ec255f0-3d09-4c48-95c7-1ef0058925f0/Co/Dir_lammps/cost_table.out
Collected 43 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns)  = 43
Total wall time                 = 1:44:29
Total seconds                  = 6269
Total GPU hours                = 1.74
====================================
Submitted POSCAR 
Co1
1.0
   2.1514571199999999    0.0000000100000000    1.2421445600000001
   0.7171527200000000    2.0284132200000000    1.2421445600000001
   0.0000000100000000    0.0000000100000000    2.4842880900000002
Co
1
direct
  -0.0000000000000000    0.0000000000000000   -0.0000000000000000 Co

Returned Output Files

No output files have been received yet.