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Job 76e07626-5b5d-4210-b447-6d235c82078e

Job Information

Name
Pd
MLP
MatterSim-v1.0.0-5M
Space group
Fm-3m (225)
Materials Project
mp-aaaaaaac
Status
Completed
Worker
sc046-949877
Created
20260810 12:02:42
Updated
20260919 20:50:37

Melting Temperature

uMLIP: 1625 +/- 41 K
PBE-corrected MT: 1513 ± 43 K
R2SCAN-corrected MT: 1602 ± 44 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:
   6.3969245100000007        4.5233118599999997       -8.3098492800000017     
  -6.3969245599999995        9.0466237199999995        0.0000000000000000     
   6.3969245700000004        4.5233118599999997        8.3098533600000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.421    11.080    11.421    90.000    93.372    90.000
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
   5.2108386261584684E-002  -5.2108373469408539E-002   5.2108360677232388E-002
   3.6846167827426522E-002   7.3692317333597254E-002   3.6846149736570022E-002
  -6.0169548444249599E-002   1.8812023745468647E-010   6.0169548068009136E-002
In SUPER-cell, number of atoms:   96 total:   96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/76e07626-5b5d-4210-b447-6d235c82078e/Pd/Dir_lammps
['Pd']
elements: ['Pd']
counts: [96]
solid atom IDs: 1:96
liquid atom IDs: 97:192
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 = 5231.882190
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -30205.800900
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -12864.829700
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 5231.877450
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -3930.074213
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 26583.544700
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -8735.097950
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 8032.529940
Step reduced to 0.0025
New scale = 1.0100000000000002
==============================
Iteration 4
Current scale = 1.0100000000000002
Pressure = -532.024957
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 58553.074400
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 22721.283580
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -7660.871312
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 4
Current scale = 1.0250000000000004
Pressure = 6368.601524
Step reduced to 0.0025
New scale = 1.0275000000000003
==============================
Iteration 5
Current scale = 1.0275000000000003
Pressure = -808.874318
Converged!
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 = 24895.434920
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = -522.738401
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/76e07626-5b5d-4210-b447-6d235c82078e/Pd/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/76e07626-5b5d-4210-b447-6d235c82078e/Pd/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 = 7252.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7256.7630321821061
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: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = -8479.200670
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = 5817.471370
Step reduced to 0.0025
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = -1647.400499
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/76e07626-5b5d-4210-b447-6d235c82078e/Pd/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/76e07626-5b5d-4210-b447-6d235c82078e/Pd/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 = 7290.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1539.1992590000000 7297.2403860479981
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 = 6823.628100
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = -18737.207390
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = -7636.848890
New scale = 1.0275000000000005
==============================
Iteration 4
Current scale = 1.0275000000000005
Pressure = 6859.047700
Step reduced to 0.0025
New scale = 1.0300000000000005
==============================
Iteration 5
Current scale = 1.0300000000000005
Pressure = -155.451242
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/76e07626-5b5d-4210-b447-6d235c82078e/Pd/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/76e07626-5b5d-4210-b447-6d235c82078e/Pd/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 = 7015.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1655.4482070000001 7027.4553248981865
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: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = -1929.478646
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 1188.830012
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 1851.145438
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: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -2566.730476
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -8967.734340
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = 5356.746584
Step reduced to 0.0025
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = -3028.885338
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 1568.651260
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/76e07626-5b5d-4210-b447-6d235c82078e/Pd/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/76e07626-5b5d-4210-b447-6d235c82078e/Pd/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1625 |        2 |        2 |        4
    1750 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1559.53 K
Uncertainty = 252.09 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1558.7352608094775 252.11578291056554
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 2 2 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 = 2109.898627
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 5757.680083
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = -20056.941920
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = -7680.497728
New scale = 1.0275000000000005
==============================
Iteration 4
Current scale = 1.0275000000000005
Pressure = 4723.158805
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 4118.360751
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/76e07626-5b5d-4210-b447-6d235c82078e/Pd/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/76e07626-5b5d-4210-b447-6d235c82078e/Pd/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        4 |        0 |        4
    1625 |        2 |        2 |        4
    1750 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1624.65 K
Uncertainty = 40.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1624.8023975993615 40.112281769091794
500 1 0 1
1000 1 0 1
1500 4 0 4
1625 2 2 4
1750 0 4 4
2000 0 1 1
 current fit
           1   1624.8023975993615        40.112281769091794     
 possibilities:
 current fit
           0   1624.8023975993615        40.112281769091794     
 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  -5.053066         0.129133          1004.243968  16.164806            -3130.702293   0.00000066    up          5.360e-08           P1 (1)
1500/1  -4.954236         0.193644          1505.938340  16.712830            -7350.771635   -0.00001806   down        9.610e-07           P1 (1)
1500/2  -4.912815         0.196946          1531.615955  16.951291            -7354.062980   -0.00000661   down        2.110e-06           P1 (1)
1500/3  -4.966706         0.192542          1497.366270  16.491355            7371.269687    -0.00001713   down        6.470e-08           P1 (1)
1500/4  -4.976653         0.193299          1503.254245  16.369048            13910.757700   -0.00001411   down        9.480e-08           P1 (1)
1625/1  -4.947525         0.209750          1631.195280  16.580887            8157.676760    -0.00001348   down        9.970e-08                 
1625/2  -4.778201         0.204901          1593.479610  17.654869            126.243144     0.00001015    up          2.750e-05           P1 (1)
1625/3  -4.760947         0.207670          1615.019565  17.876248            -6871.497789   0.00000510    up          3.200e-05           P1 (1)
1625/4  -4.929427         0.212251          1650.641725  16.782245            -907.833058    -0.00001537   down        1.580e-07           P1 (1)
1750/1  -4.737446         0.222435          1729.837840  18.040312            -6429.193425   0.00000564    up          3.830e-05           P1 (1)
1750/2  -4.737968         0.226356          1760.335300  18.068498            -9261.700315   0.00000569    up          3.890e-05           P1 (1)
1750/3  -4.738313         0.226098          1758.329200  18.096258            -11064.817610  0.00000749    up          3.630e-05           P1 (1)
1750/4  -4.750465         0.226753          1763.423995  17.985471            -9615.057840   0.00000644    up          3.600e-05           P1 (1)
2000/1  -4.683275         0.254837          1981.825295  18.433788            -8752.111177   0.00000776    up          5.220e-05           P1 (1)
500/1   -5.126393         0.063421          493.216366   15.735651            3094.824650    0.00000015    up          3.390e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/76e07626-5b5d-4210-b447-6d235c82078e/Pd/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/76e07626-5b5d-4210-b447-6d235c82078e/Pd/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        4 |        0 |        4
    1625 |        2 |        2 |        4
    1750 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1624.69 K
Uncertainty = 40.09 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/76e07626-5b5d-4210-b447-6d235c82078e/Pd/Dir_lammps/cost_table.out
Collected 53 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns)  = 53
Total wall time                 = 1:40:05
Total seconds                  = 6005
Total GPU hours                = 1.67
====================================

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1624.689330711556
STD_LMP = 40.09424042363453
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -4.95399437
  PBE_energy_eV_per_atom = -5.01881141
  N_solid_PBE = 6
  SEM_lammps_solid_PBE = 8.40476930e-03 eV/atom
  SEM_PBE_solid = 8.56404560e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -4.74614376
  PBE_energy_eV_per_atom = -4.82440150
  N_liquid_PBE = 6
  SEM_lammps_liquid_PBE = 5.72212028e-03 eV/atom
  SEM_PBE_liquid = 4.17088658e-03 eV/atom
DH_LMP_raw_PBE = 0.20785062 eV/atom
DH_LMP_PBE = 0.19577202 eV/atom
DH_PBE = 0.18233131 eV/atom
STD_DH_LMP_PBE = 1.01677336e-02 eV/atom
STD_DH_PBE = 9.52571110e-03 eV/atom
COV_DH_PBE_LMP = 9.35612432e-05 (eV/atom)^2
Cp_solid_PBE = 4.83143750e-05 eV/atom/K
Cp_liquid_PBE = 2.43628333e-04 eV/atom/K
Cp_avg_PBE = 7.24715625e-05 eV/atom/K
DeltaT_PBE = 166.67 K
DH_raw_PBE = 0.19440990 eV/atom
MT_PBE = 1513.14640968 K
STD_PBE = 42.62791727 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 1624.689330711556
STD_LMP = 40.09424042363453
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -4.95399437
  R2SCAN_energy_eV_per_atom = -22.72976130
  N_solid_R2SCAN = 6
  SEM_lammps_solid_R2SCAN = 8.40476930e-03 eV/atom
  SEM_R2SCAN_solid = 9.44984697e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -4.74614376
  R2SCAN_energy_eV_per_atom = -22.52459760
  N_liquid_R2SCAN = 6
  SEM_lammps_liquid_R2SCAN = 5.72212028e-03 eV/atom
  SEM_R2SCAN_liquid = 4.66094983e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.20785062 eV/atom
DH_LMP_R2SCAN = 0.19577202 eV/atom
DH_R2SCAN = 0.19308510 eV/atom
STD_DH_LMP_R2SCAN = 1.01677336e-02 eV/atom
STD_DH_R2SCAN = 1.05367956e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.04394296e-04 (eV/atom)^2
Cp_solid_R2SCAN = 4.83143750e-05 eV/atom/K
Cp_liquid_R2SCAN = 2.43628333e-04 eV/atom/K
Cp_avg_R2SCAN = 7.24715625e-05 eV/atom/K
DeltaT_R2SCAN = 166.67 K
DH_raw_R2SCAN = 0.20516370 eV/atom
MT_R2SCAN = 1602.39090803 K
STD_R2SCAN = 44.20313386 K
=== DFT corrections end ===
Submitted POSCAR 
Pd1
1.0
   2.3988467099999999    0.0000000000000000    1.3849757300000001
   0.7996155700000001    2.2616559299999999    1.3849757300000001
   0.0000000100000000    0.0000000000000000    2.7699504400000001
Pd
1
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Pd

Returned Output Files

No output files have been received yet.