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Job b10d1ae7-1173-42e7-909f-de1d65567781

Job Information

Name
BaZrO3
MLP
Allegro-OAM-L
Space group
Space group: tol=0.02: P1 (1) tol=0.05: P1 (1) tol=0.1: P1 (1) tol=0.2: P1 (1) tol=0.5: None tol=1.0: None Symmetrized lattice: [[1.34562488e+01 0.00000000e+00 0.00000000e+00] [8.73939008e-16 1.42725071e+01 0.00000000e+00] [1.64791044e-15 1.64791044e-15 2.69124199e+01]]
Materials Project
mp-3834
Status
Completed
Worker
sc012-1456681
Created
20260704 14:47:15
Updated
20260813 15:45:03

Melting Temperature

uMLIP: 3399 +/- 108 K
PBE Correction: 3361 K
Expt Correction: 3019 K
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:
   0.0000000000000000        8.4247742999999993       -8.4247742999999993     
   0.0000000000000000        8.4247742999999993        8.4247742999999993     
   12.637161449999999        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.914    11.914    12.637    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1    1    3 total:     5
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000        7.9131694562626656E-002
   5.9348770921969989E-002   5.9348770921969989E-002  -0.0000000000000000     
  -5.9348770921969989E-002   5.9348770921969989E-002   0.0000000000000000     
In SUPER-cell, number of atoms:   24   24   72 total:  120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/b10d1ae7-1173-42e7-909f-de1d65567781/BaZrO3/Dir_lammps
['Ba', 'Zr', 'O']
elements: ['Ba', 'Zr', 'O']
counts: [24, 24, 72]
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 = 9054.008540
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -27526.739200
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -10171.120500
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 9054.003540
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -682.167316
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 = 17025.196000
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -20160.019300
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = -2349.152080
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 10011.633730
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -21707.734900
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = -6013.326842
New scale = 1.0075000000000005
==============================
Iteration 4
Current scale = 1.0075000000000005
Pressure = 10066.194250
Step reduced to 0.0025
New scale = 1.0100000000000005
==============================
Iteration 5
Current scale = 1.0100000000000005
Pressure = 1327.360898
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0100000000000005
==============================
Iteration 1
Current scale = 1.0100000000000005
Pressure = 26323.409600
New scale = 1.0200000000000005
==============================
Iteration 2
Current scale = 1.0200000000000005
Pressure = -5686.192110
Step reduced to 0.005
New scale = 1.0150000000000006
==============================
Iteration 3
Current scale = 1.0150000000000006
Pressure = 7464.692990
Step reduced to 0.0025
New scale = 1.0175000000000005
==============================
Iteration 4
Current scale = 1.0175000000000005
Pressure = 4115.145119
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/b10d1ae7-1173-42e7-909f-de1d65567781/BaZrO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b10d1ae7-1173-42e7-909f-de1d65567781/BaZrO3/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 = 6608.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6614.2013593609945
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: 1.0175000000000005
==============================
Iteration 1
Current scale = 1.0175000000000005
Pressure = 27781.380980
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = 19025.028120
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = -6736.397530
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 4
Current scale = 1.0325000000000006
Pressure = 6125.705420
Step reduced to 0.0025
New scale = 1.0350000000000006
==============================
Iteration 5
Current scale = 1.0350000000000006
Pressure = 1587.412090
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b10d1ae7-1173-42e7-909f-de1d65567781/BaZrO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b10d1ae7-1173-42e7-909f-de1d65567781/BaZrO3/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 = 9742.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9718.8494525131155
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: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 41671.757360
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = 28623.695800
New scale = 1.0550000000000006
==============================
Iteration 3
Current scale = 1.0550000000000006
Pressure = 14732.892680
New scale = 1.0650000000000006
==============================
Iteration 4
Current scale = 1.0650000000000006
Pressure = 5488.124950
New scale = 1.0750000000000006
==============================
Iteration 5
Current scale = 1.0750000000000006
Pressure = -1915.679783
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b10d1ae7-1173-42e7-909f-de1d65567781/BaZrO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b10d1ae7-1173-42e7-909f-de1d65567781/BaZrO3/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 = 14244.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14274.847371422704
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: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 9171.186050
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = -3131.211148
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b10d1ae7-1173-42e7-909f-de1d65567781/BaZrO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b10d1ae7-1173-42e7-909f-de1d65567781/BaZrO3/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
    3200 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3278.76 K
Uncertainty = 13815.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13797.275070036090
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 4749.251360
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 3246.789430
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -1574.825010
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0750000000000006
==============================
Iteration 1
Current scale = 1.0750000000000006
Pressure = 1290.055220
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0750000000000006
==============================
Iteration 1
Current scale = 1.0750000000000006
Pressure = 725.600010
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0750000000000006
==============================
Iteration 1
Current scale = 1.0750000000000006
Pressure = 11024.477510
New scale = 1.0850000000000006
==============================
Iteration 2
Current scale = 1.0850000000000006
Pressure = 905.984380
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b10d1ae7-1173-42e7-909f-de1d65567781/BaZrO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b10d1ae7-1173-42e7-909f-de1d65567781/BaZrO3/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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
    2800 |        1 |        0 |        1
    3200 |        4 |        0 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3399.26 K
Uncertainty = 108.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3398.6861129960348 107.59549324522609
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 0 4 4
 current fit
           1   3398.6861129960348        107.59549324522609     
 possibilities:
 current fit
           0   3398.6861129960348        107.59549324522609     
 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  -8.163003         0.128168          995.698440   15.891070            -1058.456334  0.00000033    up          2.640e-08                      
1500/1  -8.096310         0.193592          1503.958575  16.171778            -2280.521328  -0.00000026   down        1.340e-08                      
2000/1  -8.026351         0.258901          2011.329510  16.432021            -1100.557726  -0.00000077   down        5.730e-08                      
2800/1  -7.880927         0.364136          2828.866635  17.190474            -4639.082727  -0.00000501   down        3.040e-07           P1 (1)     
3200/1  -7.781499         0.411963          3200.420570  17.885393            -7653.556085  -0.00000115   down        4.240e-07           P1 (1)     
3200/2  -7.805495         0.414758          3222.130795  17.656837            -2728.234200  -0.00000376   down        3.620e-08           P1 (1)     
3200/3  -7.792968         0.412259          3202.715275  17.756010            -5418.686617  -0.00000273   down        2.670e-08           P1 (1)     
3200/4  -7.796323         0.415585          3228.557335  17.750279            -5615.957343  -0.00000100   down        2.300e-07           P1 (1)     
3600/1  -7.491231         0.463808          3603.189205  21.654053            29643.815100  0.00000393    up          5.820e-05           P1 (1)     
3600/2  -7.471183         0.460250          3575.550345  21.422368            27457.680600  0.00001205    up          8.810e-05           P1 (1)     
3600/3  -7.474880         0.454278          3529.152065  21.814865            23851.964100  0.00000532    up          5.480e-05           P1 (1)     
3600/4  -7.467357         0.452265          3513.510820  22.327358            20644.724660  0.00000451    up          6.890e-05           P1 (1)     
500/1   -8.227695         0.064287          499.423313   15.655614            -589.909248   0.00000016    up          6.020e-09           Pm-3m (221)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/b10d1ae7-1173-42e7-909f-de1d65567781/BaZrO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b10d1ae7-1173-42e7-909f-de1d65567781/BaZrO3/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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
    2800 |        1 |        0 |        1
    3200 |        4 |        0 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3398.42 K
Uncertainty = 107.64 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/b10d1ae7-1173-42e7-909f-de1d65567781/BaZrO3/Dir_lammps/cost_table.out
Collected 49 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 49
Total wall time                 = 7:53:25
Total seconds                  = 28405
Total GPU hours                = 7.89
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3398.4181553705753
STD_LMP = 107.63848911391086
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -7.80096531
  PBE_energy_eV_per_atom = -7.86105450
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -7.46471573
  PBE_energy_eV_per_atom = -7.52781724
DH_LMP_raw_PBE = 0.33624958 eV/atom
DH_LMP_PBE = 0.27360185 eV/atom
DH_PBE = 0.27058953 eV/atom
Cp_solid_PBE = 1.56619328e-04 eV/atom/K
Cp_liquid_PBE = 1.56619328e-04 eV/atom/K
Cp_avg_PBE = 1.56619328e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.33323726 eV/atom
MT_PBE = 3361.00202778 K
Submitted POSCAR 
Ba1 Zr1 O3
1.0
   4.2123871499999996    0.0000000000000000   -0.0000000000000000
   0.0000000000000000    4.2123871499999996   -0.0000000000000000
  -0.0000000000000000    0.0000000000000000    4.2123871499999996
Ba Zr O
1 1 3
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Ba
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Zr
   0.5000000000000000    0.0000000000000000    0.5000000000000000 O
   0.5000000000000000    0.5000000000000000    0.0000000000000000 O
   0.0000000000000000    0.5000000000000000    0.5000000000000000 O

Returned Output Files

No output files have been received yet.