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Job 7a285595-9984-433b-bf13-755d1007080f

Job Information

Name
La2Zr2O7
MLP
CHGNet-0.3.0
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: [[1.17035051e+01 0.00000000e+00 0.00000000e+00] [7.16633006e-16 1.17035051e+01 0.00000000e+00] [1.43326348e-15 1.43326348e-15 2.34069689e+01]]
Materials Project
mp-4974
Status
Completed
Worker
sc029-2896265
Created
20260730 07:58:18
Updated
20260813 15:43:00

Melting Temperature

uMLIP: 2311 +/- 87 K
PBE Correction: 2812 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        0.0000000000000000       -10.807019120000000     
   0.0000000000000000        10.807019120000000        0.0000000000000000     
   10.807019120000000        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.807    10.807    10.807    90.000    90.000    90.000
In UNIT-cell, number of atoms:    4    4   14 total:    22
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000        9.2532454037149894E-002
   0.0000000000000000        9.2532454037149894E-002  -0.0000000000000000     
  -9.2532454037149894E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   16   16   56 total:   88
POSCAR_STRCT atoms = 88
Accepted radius = 11 with 88 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/7a285595-9984-433b-bf13-755d1007080f/La4Zr4O14/Dir_lammps
['La', 'Zr', 'O']
elements: ['La', 'Zr', 'O']
counts: [16, 16, 56]
solid atom IDs: 1:88
liquid atom IDs: 89:176
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 = 12971.435910
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -22602.847500
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -6189.862625
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 12888.200160
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 4231.534720
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 = 27370.430300
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -8341.076170
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 8065.203720
Step reduced to 0.0025
New scale = 1.0100000000000002
==============================
Iteration 4
Current scale = 1.0100000000000002
Pressure = 367.809957
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 = 18240.367040
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -6777.752280
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = 8892.064936
Step reduced to 0.0025
New scale = 1.0175000000000003
==============================
Iteration 4
Current scale = 1.0175000000000003
Pressure = 2594.249140
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 39738.290130
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 8852.674100
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = 513.112900
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/7a285595-9984-433b-bf13-755d1007080f/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7a285595-9984-433b-bf13-755d1007080f/La4Zr4O14/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 = 6608.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6621.7973159093190
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: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 24896.982800
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = 11220.709620
New scale = 1.0575000000000003
==============================
Iteration 3
Current scale = 1.0575000000000003
Pressure = 2130.387980
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7a285595-9984-433b-bf13-755d1007080f/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7a285595-9984-433b-bf13-755d1007080f/La4Zr4O14/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 = 10811.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10797.972472098945
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: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = -86.048020
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7a285595-9984-433b-bf13-755d1007080f/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7a285595-9984-433b-bf13-755d1007080f/La4Zr4O14/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 = 10414.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10420.015102094154
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: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 15439.650840
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = 4275.859500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = -544.282230
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = -13140.243460
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = 7134.972730
Step reduced to 0.0025
New scale = 1.0450000000000004
==============================
Iteration 3
Current scale = 1.0450000000000004
Pressure = 4327.366150
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: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = -4085.631719
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = 6200.705200
New scale = 1.0675000000000003
==============================
Iteration 2
Current scale = 1.0675000000000003
Pressure = -7955.064460
Step reduced to 0.005
New scale = 1.0625000000000004
==============================
Iteration 3
Current scale = 1.0625000000000004
Pressure = 110.507029
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0625000000000004
==============================
Iteration 1
Current scale = 1.0625000000000004
Pressure = -6721.359160
Step reduced to 0.005
New scale = 1.0575000000000006
==============================
Iteration 2
Current scale = 1.0575000000000006
Pressure = 1619.605560
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7a285595-9984-433b-bf13-755d1007080f/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7a285595-9984-433b-bf13-755d1007080f/La4Zr4O14/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
    2000 |        1 |        0 |        1
    2400 |        2 |        2 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2402.54 K
Uncertainty = 9552.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2402.5363368000003 9528.8763537094292
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 2 2 4
2800 0 4 4
=== 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
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
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: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 6044.134853
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = -19496.368300
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = -6234.476730
New scale = 1.0375000000000005
==============================
Iteration 4
Current scale = 1.0375000000000005
Pressure = 7329.475780
Step reduced to 0.0025
New scale = 1.0400000000000005
==============================
Iteration 5
Current scale = 1.0400000000000005
Pressure = 2143.418390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = -1163.338656
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 243.241903
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /data/qhong7/qhong7/sluschi_auto/7a285595-9984-433b-bf13-755d1007080f/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7a285595-9984-433b-bf13-755d1007080f/La4Zr4O14/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 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        2 |        2 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2411.28 K
Uncertainty = 151.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2411.5082358868422 151.79620635408855
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 0 4 4
 current fit
           1   2411.5082358868422        151.79620635408855     
 possibilities:
 current fit
           0   2411.5082358868422        151.79620635408855     
 possibilities:
=== 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
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 8 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 9773.300001
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = 7059.009110
New scale = 1.0650000000000004
==============================
Iteration 3
Current scale = 1.0650000000000004
Pressure = -16579.670084
Step reduced to 0.005
New scale = 1.0600000000000005
==============================
Iteration 4
Current scale = 1.0600000000000005
Pressure = -5849.621580
New scale = 1.0550000000000006
==============================
Iteration 5
Current scale = 1.0550000000000006
Pressure = -7758.094918
New scale = 1.0500000000000007
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = 3892.951600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = 681.002460
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = 2576.602400
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 8
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1400 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 7309.852340
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = -4710.200010
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = -9768.756782
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = -17791.032917
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = 1300.962008
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 6123.869500
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = -5005.096970
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 3
Current scale = 1.0500000000000007
Pressure = -9589.156740
New scale = 1.0450000000000008
==============================
Iteration 4
Current scale = 1.0450000000000008
Pressure = -1448.195010
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0450000000000008
==============================
Iteration 1
Current scale = 1.0450000000000008
Pressure = 8286.323580
New scale = 1.0550000000000008
==============================
Iteration 2
Current scale = 1.0550000000000008
Pressure = -5405.787792
Step reduced to 0.005
New scale = 1.050000000000001
==============================
Iteration 3
Current scale = 1.050000000000001
Pressure = -1826.250690
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7a285595-9984-433b-bf13-755d1007080f/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7a285595-9984-433b-bf13-755d1007080f/La4Zr4O14/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 14
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 |        2 |        6 |        8
    2600 |        0 |        4 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2310.76 K
Uncertainty = 86.67 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2310.5826805178917 86.642850248264992
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 6 8
2600 0 4 4
2800 0 4 4
 current fit
           1   2310.5826805178917        86.642850248264992     
 possibilities:
 current fit
           0   2310.5826805178917        86.642850248264992     
 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  -9.351725         0.129682          1008.994253  15.300199            -840.120092   -0.00000030   down        6.470e-09           P1 (1)
1500/1  -9.284012         0.193576          1506.128230  15.471567            7524.176170   -0.00000126   down        1.590e-07           P1 (1)
2000/1  -9.181933         0.259400          2018.275220  15.896713            2972.154131   -0.00001008   down        6.830e-08           P1 (1)
2000/2  -9.098812         0.256809          1998.112370  16.564339            7688.586100   -0.00000117   down        1.410e-09           P1 (1)
2000/3  -9.165126         0.263173          2047.630575  16.021875            -3084.764990  -0.00001048   down        3.710e-07           P1 (1)
2000/4  -9.084033         0.259372          2018.057590  17.131978            -3715.034550  0.00000114    up          2.640e-06           P1 (1)
2400/1  -9.022436         0.309997          2411.944850  16.995949            5714.187669   0.00000775    up          6.640e-07           P1 (1)
2400/2  -8.937647         0.302388          2352.741645  18.119144            8848.128081   0.00000865    up          1.830e-05           P1 (1)
2400/3  -8.992398         0.303965          2365.010510  17.613539            -1708.453930  0.00000093    up          2.820e-06           P1 (1)
2400/4  -8.960594         0.308417          2399.648900  18.281797            12866.006739  0.00000235    up          2.040e-05           P1 (1)
2400/5  -8.945613         0.306736          2386.572590  18.420387            3235.202740   0.00000206    up          1.150e-05           P1 (1)
2400/6  -8.968491         0.308470          2400.066135  17.622918            8183.740887   0.00000567    up          9.000e-06           P1 (1)
2400/7  -8.958970         0.304860          2371.978780  17.826533            9092.989028   0.00000965    up          6.440e-06           P1 (1)
2400/8  -8.948128         0.306832          2387.322175  18.096200            6266.553110   0.00000389    up          2.040e-05           P1 (1)
2600/1  -8.924406         0.334137          2599.770860  18.100674            5290.415016   0.00000450    up          5.470e-05           P1 (1)
2600/2  -8.921753         0.333782          2597.009505  18.406175            8677.466520   0.00000218    up          2.240e-05           P1 (1)
2600/3  -8.937733         0.335478          2610.202510  17.719832            10736.815845  0.00000770    up          1.360e-05           P1 (1)
2600/4  -8.903858         0.328265          2554.079905  18.675295            3964.571885   0.00000805    up          4.900e-05           P1 (1)
2800/1  -8.870859         0.359064          2793.714440  18.635033            8980.229113   0.00000428    up          1.200e-05           P1 (1)
2800/2  -8.873177         0.359349          2795.928050  18.621698            9331.090575   0.00000152    up          3.690e-05           P1 (1)
2800/3  -8.865504         0.361232          2810.579160  18.779156            6214.619571   0.00000429    up          3.430e-05           P1 (1)
2800/4  -8.865497         0.357535          2781.820795  18.724035            7824.460524   0.00000707    up          2.840e-05           P1 (1)
500/1   -9.416409         0.063813          496.500420   15.038847            -2354.052088  0.00000006    up          2.000e-08           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/7a285595-9984-433b-bf13-755d1007080f/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7a285595-9984-433b-bf13-755d1007080f/La4Zr4O14/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 14
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 |        2 |        6 |        8
    2600 |        0 |        4 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2310.95 K
Uncertainty = 86.40 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/7a285595-9984-433b-bf13-755d1007080f/La4Zr4O14/Dir_lammps/cost_table.out
Collected 82 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns)  = 82
Total wall time                 = 7:57:10
Total seconds                  = 28630
Total GPU hours                = 7.95
====================================

=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 2310.951593009503
STD_LMP = 86.40218331031566
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.09008286
  PBE_energy_eV_per_atom = -8.66086448
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.92671023
  PBE_energy_eV_per_atom = -8.47698038
DH_LMP_raw_PBE = 0.16337263 eV/atom
DH_LMP_PBE = 0.09463169 eV/atom
DH_PBE = 0.11514316 eV/atom
Cp_solid_PBE = 2.17495340e-04 eV/atom/K
Cp_liquid_PBE = 1.79087003e-04 eV/atom/K
Cp_avg_PBE = 1.98291171e-04 eV/atom/K
DeltaT_PBE = 346.67 K
DH_raw_PBE = 0.18388410 eV/atom
MT_PBE = 2811.85154045 K
Submitted POSCAR 
La4 Zr4 O14
1.0
  -0.0000000000000000    5.4035095599999998    5.4035095599999998
   5.4035095599999998    0.0000000000000000    5.4035095599999998
   5.4035095599999998    5.4035095599999998   -0.0000000000000000
La Zr O
4 4 14
direct
   0.6250000000000000    0.6250000000000000    0.1250000000000000 La
   0.6250000000000000    0.1250000000000000    0.6250000000000000 La
   0.1250000000000000    0.6250000000000000    0.6250000000000000 La
   0.6250000000000000    0.6250000000000000    0.6250000000000000 La
   0.1250000000000000    0.1250000000000000    0.6250000000000000 Zr
   0.1250000000000000    0.6250000000000000    0.1250000000000000 Zr
   0.6250000000000000    0.1250000000000000    0.1250000000000000 Zr
   0.1250000000000000    0.1250000000000000    0.1250000000000000 Zr
   0.7500000000000000    0.7500000000000000    0.7500000000000000 O
   0.5000000000000000    0.5000000000000000    0.5000000000000000 O
   0.0430924700000000    0.4569075300000000    0.0430924700000000 O
   0.7930924700000000    0.2069075300000000    0.7930924700000000 O
   0.0430924700000000    0.0430924700000000    0.4569075300000000 O
   0.4569075300000000    0.0430924700000000    0.0430924700000000 O
   0.0430924700000000    0.4569075300000000    0.4569075300000000 O
   0.4569075300000000    0.4569075300000000    0.0430924700000000 O
   0.4569075300000000    0.0430924700000000    0.4569075300000000 O
   0.2069075300000000    0.7930924700000000    0.7930924700000000 O
   0.7930924700000000    0.2069075300000000    0.2069075300000000 O
   0.2069075300000000    0.7930924700000000    0.2069075300000000 O
   0.7930924700000000    0.7930924700000000    0.2069075300000000 O
   0.2069075300000000    0.2069075300000000    0.7930924700000000 O

Returned Output Files

No output files have been received yet.