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Job 66082cf5-897d-4bb7-a092-2fb712576d00

Job Information

Name
CZr
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: [[1.21790493e+01 0.00000000e+00 0.00000000e+00] [8.31306487e-16 1.35762652e+01 0.00000000e+00] [1.56310531e-15 1.56310531e-15 2.55274470e+01]]
Materials Project
unnamed_structure
Status
Completed
Worker
sc020-1460381
Created
20260721 07:49:27
Updated
20260813 15:42:28

Melting Temperature

uMLIP: 4199 +/- 107 K
PBE Correction: 3700 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:
  -4.8100473000000008       -5.4419509100000001        8.3312548900000003     
  -2.8860283000000000       -8.1629263099999996       -8.3312457100000010     
   9.6200944800000006       -5.4419509200000000        3.3324970600000001     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.053    12.015    11.544    94.592    85.007    94.797
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
  -4.7792648927317445E-002  -1.7922283197798851E-002   7.4676073405658142E-002
  -4.6467423452098089E-002  -6.3364719474582568E-002  -4.2243127568423591E-002
   6.2084483977036045E-002  -5.1737070633786242E-002   1.5521121422232591E-002
In SUPER-cell, number of atoms:   58   58 total:  116
POSCAR_STRCT atoms = 116
Accepted radius = 11 with 116 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/66082cf5-897d-4bb7-a092-2fb712576d00/CZr/Dir_lammps
['C', 'Zr']
elements: ['C', 'Zr']
counts: [58, 58]
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 = -6828.683230
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 21773.413100
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 7193.250450
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -6828.685710
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 89.172697
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 18695.027260
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -37421.474600
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -10452.896460
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 18695.031090
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 3900.428160
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00125
==============================
Iteration 1
Current scale = 1.00125
Pressure = 27834.485210
New scale = 1.01125
==============================
Iteration 2
Current scale = 1.01125
Pressure = -25709.048700
Step reduced to 0.005
New scale = 1.00625
==============================
Iteration 3
Current scale = 1.00625
Pressure = -103.855099
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00625
==============================
Iteration 1
Current scale = 1.00625
Pressure = 25290.553800
New scale = 1.01625
==============================
Iteration 2
Current scale = 1.01625
Pressure = -23417.285330
Step reduced to 0.005
New scale = 1.0112500000000002
==============================
Iteration 3
Current scale = 1.0112500000000002
Pressure = -1173.090871
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/66082cf5-897d-4bb7-a092-2fb712576d00/CZr/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/66082cf5-897d-4bb7-a092-2fb712576d00/CZr/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 = 6608.84 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6625.3599712041960
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: 1.0112500000000002
==============================
Iteration 1
Current scale = 1.0112500000000002
Pressure = 31804.826400
New scale = 1.0212500000000002
==============================
Iteration 2
Current scale = 1.0212500000000002
Pressure = -15582.484840
Step reduced to 0.005
New scale = 1.0162500000000003
==============================
Iteration 3
Current scale = 1.0162500000000003
Pressure = 8222.022950
Step reduced to 0.0025
New scale = 1.0187500000000003
==============================
Iteration 4
Current scale = 1.0187500000000003
Pressure = -3197.746496
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/66082cf5-897d-4bb7-a092-2fb712576d00/CZr/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/66082cf5-897d-4bb7-a092-2fb712576d00/CZr/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 = 9707.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9719.3107691344376
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: 1.0187500000000003
==============================
Iteration 1
Current scale = 1.0187500000000003
Pressure = 29392.663800
New scale = 1.0287500000000003
==============================
Iteration 2
Current scale = 1.0287500000000003
Pressure = -17113.546360
Step reduced to 0.005
New scale = 1.0237500000000004
==============================
Iteration 3
Current scale = 1.0237500000000004
Pressure = 2907.148890
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/66082cf5-897d-4bb7-a092-2fb712576d00/CZr/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/66082cf5-897d-4bb7-a092-2fb712576d00/CZr/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
    3600 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3687.32 K
Uncertainty = 12749.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12771.782338794448
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0237500000000004
==============================
Iteration 1
Current scale = 1.0237500000000004
Pressure = 35435.534400
New scale = 1.0337500000000004
==============================
Iteration 2
Current scale = 1.0337500000000004
Pressure = -3187.797733
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/66082cf5-897d-4bb7-a092-2fb712576d00/CZr/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/66082cf5-897d-4bb7-a092-2fb712576d00/CZr/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
    3600 |        1 |        0 |        1
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3690.31 K
Uncertainty = 17746.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17696.163890316297
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = -16848.815590
Step reduced to 0.005
New scale = 1.0287500000000005
==============================
Iteration 2
Current scale = 1.0287500000000005
Pressure = -939.816905
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/66082cf5-897d-4bb7-a092-2fb712576d00/CZr/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/66082cf5-897d-4bb7-a092-2fb712576d00/CZr/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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 |        1 |        0 |        1
    4000 |        1 |        0 |        1
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 4146.51 K
Uncertainty = 16699.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16696.080946120921
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0287500000000005
==============================
Iteration 1
Current scale = 1.0287500000000005
Pressure = -2616.575000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0287500000000005
==============================
Iteration 1
Current scale = 1.0287500000000005
Pressure = 5008.533746
New scale = 1.0387500000000005
==============================
Iteration 2
Current scale = 1.0387500000000005
Pressure = -27426.363120
Step reduced to 0.005
New scale = 1.0337500000000006
==============================
Iteration 3
Current scale = 1.0337500000000006
Pressure = -11458.938444
New scale = 1.0287500000000007
==============================
Iteration 4
Current scale = 1.0287500000000007
Pressure = 5000.095287
Step reduced to 0.0025
New scale = 1.0312500000000007
==============================
Iteration 5
Current scale = 1.0312500000000007
Pressure = 1942.277910
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0312500000000007
==============================
Iteration 1
Current scale = 1.0312500000000007
Pressure = -2527.130010
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = -3210.241900
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = 10958.122580
New scale = 1.0437500000000004
==============================
Iteration 2
Current scale = 1.0437500000000004
Pressure = -24586.631410
Step reduced to 0.005
New scale = 1.0387500000000005
==============================
Iteration 3
Current scale = 1.0387500000000005
Pressure = -6815.620712
New scale = 1.0337500000000006
==============================
Iteration 4
Current scale = 1.0337500000000006
Pressure = 10683.766550
Step reduced to 0.0025
New scale = 1.0362500000000006
==============================
Iteration 5
Current scale = 1.0362500000000006
Pressure = 1662.794044
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0362500000000006
==============================
Iteration 1
Current scale = 1.0362500000000006
Pressure = 10739.472400
New scale = 1.0462500000000006
==============================
Iteration 2
Current scale = 1.0462500000000006
Pressure = -23132.477075
Step reduced to 0.005
New scale = 1.0412500000000007
==============================
Iteration 3
Current scale = 1.0412500000000007
Pressure = -8490.549410
New scale = 1.0362500000000008
==============================
Iteration 4
Current scale = 1.0362500000000008
Pressure = 10243.078400
Step reduced to 0.0025
New scale = 1.0387500000000007
==============================
Iteration 5
Current scale = 1.0387500000000007
Pressure = 3095.871400
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/66082cf5-897d-4bb7-a092-2fb712576d00/CZr/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/66082cf5-897d-4bb7-a092-2fb712576d00/CZr/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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
    3600 |        1 |        0 |        1
    4000 |        4 |        0 |        4
    4400 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 4199.51 K
Uncertainty = 106.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4199.0211726087782 106.84989607344703
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 0 4 4
 current fit
           1   4199.0211726087782        106.84989607344703     
 possibilities:
 current fit
           0   4199.0211726087782        106.84989607344703     
 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  -9.566014         0.128007          994.591080   13.457379            2006.114494   -0.00000055   down        1.000e-08           P1 (1)
1500/1  -9.497989         0.194052          1507.752755  13.632047            313.090555    -0.00000006   down        5.540e-10           P1 (1)
2000/1  -9.422224         0.256013          1989.179735  13.808054            527.448551    0.00000016    up          1.280e-08           P1 (1)
2800/1  -9.294027         0.358482          2785.339420  14.132826            330.956371    -0.00000010   down        7.160e-08           P1 (1)
3600/1  -9.080712         0.457642          3555.802535  14.782987            -5255.819742  0.00001154    up          1.220e-07           P1 (1)
4000/1  -8.882871         0.512943          3985.481665  15.243035            12265.343647  0.00002657    up          2.310e-07           P1 (1)
4000/2  -8.921054         0.505970          3931.301355  15.271931            1914.004460   0.00001642    up          5.830e-07           P1 (1)
4000/3  -8.927630         0.510233          3964.424740  15.146489            6919.546231   0.00001688    up          4.360e-09           P1 (1)
4000/4  -8.898941         0.509992          3962.547220  15.064597            21449.505870  0.00003040    up          8.540e-07           P1 (1)
4400/1  -8.508857         0.541324          4205.996115  15.745231            44119.035200  0.00008604    up          2.130e-05           P1 (1)
4400/2  -8.584375         0.548722          4263.473830  15.842702            30070.803750  0.00005599    up          6.360e-06           P1 (1)
4400/3  -8.484170         0.550782          4279.482180  16.134174            30743.979450  0.00005903    up          1.900e-05           P1 (1)
4400/4  -8.536175         0.548990          4265.555350  16.001615            28497.333520  0.00006298    up          1.420e-05           P1 (1)
500/1   -9.633420         0.064713          502.811983   13.314677            154.501856    -0.00000008   down        4.380e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/66082cf5-897d-4bb7-a092-2fb712576d00/CZr/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/66082cf5-897d-4bb7-a092-2fb712576d00/CZr/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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
    3600 |        1 |        0 |        1
    4000 |        4 |        0 |        4
    4400 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 4198.75 K
Uncertainty = 106.79 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/66082cf5-897d-4bb7-a092-2fb712576d00/CZr/Dir_lammps/cost_table.out
Collected 59 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns)  = 59
Total wall time                 = 9:45:34
Total seconds                  = 35134
Total GPU hours                = 9.76
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 4198.754131769076
STD_LMP = 106.79311560109278
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -8.89004418
  PBE_energy_eV_per_atom = -8.98928503
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.43446358
  PBE_energy_eV_per_atom = -8.57811543
DH_LMP_raw_PBE = 0.45558060 eV/atom
DH_LMP_PBE = 0.37414599 eV/atom
DH_PBE = 0.32973498 eV/atom
Cp_solid_PBE = 2.03586546e-04 eV/atom/K
Cp_liquid_PBE = 2.03586546e-04 eV/atom/K
Cp_avg_PBE = 2.03586546e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.41116959 eV/atom
MT_PBE = 3700.36334987 K
Submitted POSCAR 
Zr1 C1
1.0
   2.8860283400000002   -0.0000000100000000    1.6662485300000001
   0.9620094400000000    2.7209754400000001    1.6662485300000001
  -0.0000000200000000   -0.0000000100000000    3.3325001200000002
 C Zr
1 1
direct
   0.5000000000000000    0.5000000000000000    0.5000000000000000 C
  -0.0000000000000000    0.0000000000000000    0.0000000000000000 Zr

Returned Output Files

No output files have been received yet.