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Job 5106ec11-db40-49f5-82e6-a0424195cf02

Job Information

Name
BeO
MLP
MatterSim-v1.0.0-5M
Space group
P6_3mc (186)
Materials Project
mp-aaaaadtu
Status
Completed
Worker
sc046-949877
Created
20260810 12:03:17
Updated
20260919 20:50:18

Melting Temperature

uMLIP: 2197 +/- 108 K
PBE-corrected MT: 2214 ± 109 K
R2SCAN-corrected MT: 2436 ± 120 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:
   6.7356940500000002        2.3333119199999999        8.7520377800000002     
  -2.6942812199999997       -9.3332476799999995        4.3760188900000001     
   8.0828296599999998       -4.6666238399999997       -4.3760188900000001     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.288    10.654    10.308    88.629    87.411    90.775
In UNIT-cell, number of atoms:    2    2 total:     4
Inverse Matrix is:
   4.9487607416037659E-002  -2.4743803708018829E-002   7.4231411124056484E-002
   1.9047772642775098E-002  -8.0953113266178836E-002  -4.2857567980628640E-002
   7.1094553961377219E-002   4.0625459406501280E-002  -4.5703641832313943E-002
In SUPER-cell, number of atoms:   90   90 total:  180
POSCAR_STRCT atoms = 180
Accepted radius = 11 with 180 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/5106ec11-db40-49f5-82e6-a0424195cf02/Be2O2/Dir_lammps
['Be', 'O']
elements: ['Be', 'O']
counts: [90, 90]
solid atom IDs: 1:180
liquid atom IDs: 181:360
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 = 24311.310000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -28946.518500
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -3513.142758
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 30400.228100
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -24218.585600
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 1111.520581
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 = 85270.227800
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 49693.336700
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = 17364.650300
New scale = 1.0400000000000003
==============================
Iteration 4
Current scale = 1.0400000000000003
Pressure = 10749.863940
New scale = 1.0500000000000003
==============================
Iteration 5
Current scale = 1.0500000000000003
Pressure = -47357.808200
Step reduced to 0.005
New scale = 1.0450000000000004
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 40355.845400
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = 4094.347851
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/5106ec11-db40-49f5-82e6-a0424195cf02/Be2O2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5106ec11-db40-49f5-82e6-a0424195cf02/Be2O2/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 = 6636.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6628.9115764654989
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: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = 62210.594200
New scale = 1.0650000000000004
==============================
Iteration 2
Current scale = 1.0650000000000004
Pressure = 32722.930900
New scale = 1.0750000000000004
==============================
Iteration 3
Current scale = 1.0750000000000004
Pressure = 15741.260310
New scale = 1.0850000000000004
==============================
Iteration 4
Current scale = 1.0850000000000004
Pressure = 7202.521040
New scale = 1.0950000000000004
==============================
Iteration 5
Current scale = 1.0950000000000004
Pressure = -13438.994440
Step reduced to 0.005
New scale = 1.0900000000000005
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/5106ec11-db40-49f5-82e6-a0424195cf02/Be2O2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5106ec11-db40-49f5-82e6-a0424195cf02/Be2O2/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 = 10804.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10803.101220450311
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: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = 23184.793600
New scale = 1.0650000000000004
==============================
Iteration 2
Current scale = 1.0650000000000004
Pressure = 12045.755400
New scale = 1.0750000000000004
==============================
Iteration 3
Current scale = 1.0750000000000004
Pressure = 10527.169090
New scale = 1.0850000000000004
==============================
Iteration 4
Current scale = 1.0850000000000004
Pressure = -7329.737030
Step reduced to 0.005
New scale = 1.0800000000000005
==============================
Iteration 5
Current scale = 1.0800000000000005
Pressure = -5654.714150
New scale = 1.0750000000000006
Now running full trajectory...

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2197.4239823751664
STD_LMP = 107.8667490695961
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -6.76243979
  PBE_energy_eV_per_atom = -6.77077193
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 1.18946947e-02 eV/atom
  SEM_PBE_solid = 1.19202921e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -6.53020222
  PBE_energy_eV_per_atom = -6.53678537
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 5.53780437e-03 eV/atom
  SEM_PBE_liquid = 6.46954916e-03 eV/atom
DH_LMP_raw_PBE = 0.23223757 eV/atom
DH_LMP_PBE = 0.23223757 eV/atom
DH_PBE = 0.23398656 eV/atom
STD_DH_LMP_PBE = 1.31206341e-02 eV/atom
STD_DH_PBE = 1.35627589e-02 eV/atom
COV_DH_PBE_LMP = 1.77442266e-04 (eV/atom)^2
DH_raw_PBE = 0.23398656 eV/atom
MT_PBE = 2213.97288591 K
STD_PBE = 109.14970166 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2197.4239823751664
STD_LMP = 107.8667490695961
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -6.76243979
  R2SCAN_energy_eV_per_atom = -7.79133493
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 1.18946947e-02 eV/atom
  SEM_R2SCAN_solid = 1.31879377e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -6.53020222
  R2SCAN_energy_eV_per_atom = -7.53387201
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 5.53780437e-03 eV/atom
  SEM_R2SCAN_liquid = 6.44816645e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.23223757 eV/atom
DH_LMP_R2SCAN = 0.23223757 eV/atom
DH_R2SCAN = 0.25746292 eV/atom
STD_DH_LMP_R2SCAN = 1.31206341e-02 eV/atom
STD_DH_R2SCAN = 1.46799370e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.92475706e-04 (eV/atom)^2
DH_raw_R2SCAN = 0.25746292 eV/atom
MT_R2SCAN = 2436.10542406 K
STD_R2SCAN = 119.70131165 K
=== DFT corrections end ===
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/5106ec11-db40-49f5-82e6-a0424195cf02/Be2O2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5106ec11-db40-49f5-82e6-a0424195cf02/Be2O2/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
    2000 |        1 |        0 |        1
    2400 |        0 |        1 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2049.89 K
Uncertainty = 10877.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10871.407327171290
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = 1400.999400
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = -274.259596
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = 4419.062930
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0750000000000006
==============================
Iteration 1
Current scale = 1.0750000000000006
Pressure = -10078.985840
Step reduced to 0.005
New scale = 1.0700000000000007
==============================
Iteration 2
Current scale = 1.0700000000000007
Pressure = -1653.533990
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0700000000000007
==============================
Iteration 1
Current scale = 1.0700000000000007
Pressure = 6589.167600
New scale = 1.0800000000000007
==============================
Iteration 2
Current scale = 1.0800000000000007
Pressure = -7688.657010
Step reduced to 0.005
New scale = 1.0750000000000008
==============================
Iteration 3
Current scale = 1.0750000000000008
Pressure = -10625.777030
New scale = 1.070000000000001
==============================
Iteration 4
Current scale = 1.070000000000001
Pressure = 3715.092660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.070000000000001
==============================
Iteration 1
Current scale = 1.070000000000001
Pressure = 5485.680880
New scale = 1.080000000000001
==============================
Iteration 2
Current scale = 1.080000000000001
Pressure = -4504.834580
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/5106ec11-db40-49f5-82e6-a0424195cf02/Be2O2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5106ec11-db40-49f5-82e6-a0424195cf02/Be2O2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2197.05 K
Uncertainty = 107.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2196.9986508460634 107.63542555634557
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 0 4 4
2800 0 1 1
 current fit
           1   2196.9986508460634        107.63542555634557     
 possibilities:
 current fit
           0   2196.9986508460634        107.63542555634557     
 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  -6.969155         0.128309          995.405721   7.229306             1924.071669    0.00000003    up          3.430e-09           P1 (1)
1500/1  -6.901420         0.191942          1489.062765  7.174948             47321.197550   -0.00000574   down        3.680e-08           P1 (1)
2000/1  -6.757808         0.263918          2047.447700  7.806818             -12096.980755  -0.00001741   down        1.520e-07           P1 (1)
2000/2  -6.719112         0.257815          2000.097835  7.927934             -12046.114556  -0.00001107   down        3.740e-07           P1 (1)
2000/3  -6.774740         0.259457          2012.839605  7.799040             6273.642323    -0.00001364   down        5.190e-09           P1 (1)
2000/4  -6.758791         0.257610          1998.511450  7.713244             8110.405995    -0.00001236   down        1.520e-08           P1 (1)
2400/1  -6.553140         0.310556          2409.255415  8.699543             -18778.158190  -0.00000404   down        3.460e-06           P1 (1)
2400/2  -6.508522         0.313610          2432.953010  8.815610             1737.277175    0.00000248    up          1.780e-05           P1 (1)
2400/3  -6.534895         0.312065          2420.962895  8.667247             -5262.175735   0.00000307    up          3.560e-06           P1 (1)
2400/4  -6.504766         0.309222          2398.907800  8.832956             9774.866860    0.00000175    up          8.560e-06           P1 (1)
2800/1  -6.351187         0.360218          2794.529460  9.809458             20099.110690   0.00000118    up          6.670e-05           P1 (1)
500/1   -7.039542         0.063653          493.816369   7.115779             -2577.728375   0.00000026    up          3.030e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/5106ec11-db40-49f5-82e6-a0424195cf02/Be2O2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5106ec11-db40-49f5-82e6-a0424195cf02/Be2O2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2197.42 K
Uncertainty = 107.87 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/5106ec11-db40-49f5-82e6-a0424195cf02/Be2O2/Dir_lammps/cost_table.out
Collected 46 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 46
Total wall time                 = 3:01:52
Total seconds                  = 10912
Total GPU hours                = 3.03
====================================
Submitted POSCAR 
Be2 O2
1.0
   2.6942772200000000    0.0000000000000000    0.0000000000000000
  -1.3471376100000001    2.3333119199999999    0.0000000000000000
   0.0000000000000000    0.0000000000000000    4.3760188900000001
Be O
2 2
direct
   0.3333330000000000    0.6666670000000000    0.0001601700000000 Be
   0.6666670000000000    0.3333330000000000    0.5001601700000000 Be
   0.3333330000000000    0.6666670000000000    0.3773398300000000 O
   0.6666670000000000    0.3333330000000000    0.8773398300000000 O

Returned Output Files

No output files have been received yet.