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Job 53682b51-064e-43a5-976f-b0bf7437d498

Job Information

Name
ZnCu
MLP
Allegro-OAM-L
Space group
Pm-3m (221)
Materials Project
mp-987
Status
Completed
Worker
sc022-1815649
Created
20260615 12:04:17
Updated
20260622 14:33:20

Melting Temperature

uMLIP: 1250 +/- 35 K
PBE Correction: 1235 K
Expt Correction: 1014 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        11.682215680000001     
   8.7616617600000009        5.8411078400000003        0.0000000000000000     
  -5.8411078400000003        8.7616617600000009        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.682    10.530    10.530    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   0.0000000000000000        7.9015569337350489E-002  -5.2677046224900326E-002
  -0.0000000000000000        5.2677046224900326E-002   7.9015569337350489E-002
   8.5600200115463029E-002  -0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   52   52 total:  104
POSCAR_STRCT atoms = 104
Accepted radius = 11 with 104 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/53682b51-064e-43a5-976f-b0bf7437d498/ZnCu/Dir_lammps
['Zn', 'Cu']
elements: ['Zn', 'Cu']
counts: [52, 52]
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 = 28688.181900
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -54.930102
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 31857.202100
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 6505.404810
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = -12624.552530
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 4
Current scale = 1.0250000000000001
Pressure = -3547.208549
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 23446.629200
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = 5971.696443
New scale = 1.0450000000000002
==============================
Iteration 3
Current scale = 1.0450000000000002
Pressure = -7380.221654
Step reduced to 0.005
New scale = 1.0400000000000003
==============================
Iteration 4
Current scale = 1.0400000000000003
Pressure = -1964.078142
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 27947.294800
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = 16693.319510
New scale = 1.0600000000000003
==============================
Iteration 3
Current scale = 1.0600000000000003
Pressure = 6920.780944
New scale = 1.0700000000000003
==============================
Iteration 4
Current scale = 1.0700000000000003
Pressure = -407.652780
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/53682b51-064e-43a5-976f-b0bf7437d498/ZnCu/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/53682b51-064e-43a5-976f-b0bf7437d498/ZnCu/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1007.98 K
Uncertainty = 7598.48 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7594.5911163084183
500 1 0 1
1000 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 10478.360460
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -7482.577773
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = 1109.000796
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/53682b51-064e-43a5-976f-b0bf7437d498/ZnCu/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/53682b51-064e-43a5-976f-b0bf7437d498/ZnCu/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        1 |        0 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1274.99 K
Uncertainty = 7345.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.9873009999999 7333.8955649533609
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -8783.552150
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -2322.024510
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/53682b51-064e-43a5-976f-b0bf7437d498/ZnCu/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/53682b51-064e-43a5-976f-b0bf7437d498/ZnCu/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        1 |        0 |        1
    1375 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1274.68 K
Uncertainty = 7356.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.6813775000001 7343.3533359892808
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 952.233190
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 2842.241880
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 681.711193
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 1344.966350
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 359.788363
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -414.662895
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/53682b51-064e-43a5-976f-b0bf7437d498/ZnCu/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/53682b51-064e-43a5-976f-b0bf7437d498/ZnCu/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        2 |        2 |        4
    1375 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1140.42 K
Uncertainty = 227.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1139.4663671875580 228.83714320320607
500 1 0 1
1000 1 0 1
1250 2 2 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 3574.953210
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1125, 1125, 1
Adaptive temp step = 100
1125
Wrote /data/qhong7/qhong7/sluschi_auto/53682b51-064e-43a5-976f-b0bf7437d498/ZnCu/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/53682b51-064e-43a5-976f-b0bf7437d498/ZnCu/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1125 |        1 |        0 |        1
    1250 |        2 |        2 |        4
    1375 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1216.79 K
Uncertainty = 100.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1216.8454302618791 99.312935642591995
500 1 0 1
1000 1 0 1
1125 1 0 1
1250 2 2 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 5065.971900
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -14141.564490
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -5399.569839
New scale = 1.0250000000000004
==============================
Iteration 4
Current scale = 1.0250000000000004
Pressure = 5065.956990
Step reduced to 0.0025
New scale = 1.0275000000000003
==============================
Iteration 5
Current scale = 1.0275000000000003
Pressure = -300.758380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -228.670723
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 853.841770
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
Wrote /data/qhong7/qhong7/sluschi_auto/53682b51-064e-43a5-976f-b0bf7437d498/ZnCu/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/53682b51-064e-43a5-976f-b0bf7437d498/ZnCu/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1125 |        4 |        0 |        4
    1250 |        2 |        2 |        4
    1375 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1249.54 K
Uncertainty = 34.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1249.7299871218784 34.959209057045115
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 2 2 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
 current fit
           1   1249.7299871218784        34.959209057045115     
 possibilities:
 current fit
           0   1249.7299871218784        34.959209057045115     
 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  -2.633831         0.131194          1019.866043  14.048952            -1209.149020  -0.00000081   down        9.360e-09           P1 (1)     
1125/1  -2.585881         0.143002          1111.658170  14.417459            242.671910    0.00000432    up          6.990e-08           P1 (1)     
1125/2  -2.606908         0.148059          1150.965830  14.297104            -3019.758671  0.00000020    up          6.840e-08           P1 (1)     
1125/3  -2.604020         0.145960          1134.647895  14.319479            -3291.540579  0.00000101    up          1.170e-08           P1 (1)     
1125/4  -2.605682         0.146869          1141.713530  14.298641            -2663.826600  0.00000038    up          5.750e-08           P1 (1)     
1250/1  -2.553716         0.159697          1241.441245  14.715198            -333.048648   0.00000606    up          1.860e-06           P1 (1)     
1250/2  -2.565908         0.162347          1262.039920  14.627006            -1919.489043  0.00000361    up          6.260e-08           P1 (1)     
1250/3  -2.546298         0.158896          1235.207935  14.722473            3905.039688   0.00000651    up          4.630e-06           P1 (1)     
1250/4  -2.549144         0.159263          1238.066525  14.716641            1797.440928   0.00000622    up          3.010e-06           P1 (1)     
1375/1  -2.447985         0.177405          1379.094890  15.759432            1625.372768   0.00001588    up          3.500e-05           P1 (1)     
1375/2  -2.467302         0.172586          1341.634320  15.325627            12479.611828  0.00001773    up          3.470e-05           P1 (1)     
1375/3  -2.436586         0.175965          1367.897675  16.048512            -7060.372570  0.00001298    up          4.280e-05           P1 (1)     
1375/4  -2.447207         0.172571          1341.515655  15.715447            3459.677280   0.00001584    up          4.200e-05           P1 (1)     
1500/1  -2.411852         0.194077          1508.698495  16.368758            -6481.601516  0.00001144    up          7.250e-05           P1 (1)     
2000/1  -2.320755         0.258653          2010.691690  17.373004            -512.063910   0.00000908    up          9.700e-05           P1 (1)     
500/1   -2.711327         0.063948          497.111001   13.432612            320.005928    0.00000017    up          2.400e-09           Pm-3m (221)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/53682b51-064e-43a5-976f-b0bf7437d498/ZnCu/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/53682b51-064e-43a5-976f-b0bf7437d498/ZnCu/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1125 |        4 |        0 |        4
    1250 |        2 |        2 |        4
    1375 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1249.64 K
Uncertainty = 35.06 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/53682b51-064e-43a5-976f-b0bf7437d498/ZnCu/Dir_lammps/cost_table.out
Collected 49 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns)  = 49
Total wall time                 = 18:24:15
Total seconds                  = 66255
Total GPU hours                = 18.40
====================================

=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1249.6444391015245
STD_LMP = 35.062639599434576
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -2.58663037
  PBE_energy_eV_per_atom = -2.32406711
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -2.47104167
  PBE_energy_eV_per_atom = -2.20937500
DH_LMP_raw_PBE = 0.11558869 eV/atom
DH_LMP_PBE = 0.07855401 eV/atom
DH_PBE = 0.07765742 eV/atom
Cp_solid_PBE = 1.93845277e-04 eV/atom/K
Cp_liquid_PBE = 2.50570967e-04 eV/atom/K
Cp_avg_PBE = 2.22208122e-04 eV/atom/K
DeltaT_PBE = 166.67 K
DH_raw_PBE = 0.11469211 eV/atom
MT_PBE = 1235.38142147 K
Submitted POSCAR 
Zn1 Cu1
1.0
   2.9205539200000001    0.0000000000000000   -0.0000000000000000
  -0.0000000000000000    2.9205539200000001    0.0000000000000000
   0.0000000000000000    0.0000000000000000    2.9205539200000001
Zn Cu
1 1
direct
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Zn
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Cu

Returned Output Files

No output files have been received yet.