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Job 7928aef5-160b-4051-958b-0226f25f068a

Job Information

Name
Ag3Sn
MLP
mace-mpa-0-medium
Space group
Pmmn (59)
Materials Project
mp-611
Status
Completed
Worker
sol-login02-415899
Created
20260515 12:27:41
Updated
20260622 14:33:33

Melting Temperature

uMLIP: 812 +/- 35 K
PBE Correction: 889 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)
====================================================================================================
*** Generate a supercell from the current unitcell ***
The supercell is:
   9.5491619800000009       -10.430885540000000        6.0564252999999999     
   9.5491619800000009        10.430885540000000        0.0000000000000000     
  -4.7745809900000005        5.2154427700000001        12.112850600000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    15.384    14.142    14.026    87.455    97.091    94.645
In UNIT-cell, number of atoms:    6    2 total:     8
Inverse Matrix is:
   4.1888492502040478E-002   5.2360615627550594E-002  -2.0944246251020239E-002
  -3.8347654996893007E-002   4.7934568746116256E-002   1.9173827498446504E-002
   3.3022779955694324E-002   0.0000000000000000        6.6045559911388649E-002
In SUPER-cell, number of atoms:  120   40 total:  160
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/7928aef5-160b-4051-958b-0226f25f068a/Ag6Sn2/Dir_lammps
['Ag', 'Sn']
elements: ['Ag', 'Sn']
counts: [120, 40]
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 23808.721600
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 6380.310740
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -8139.659490
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = -1175.006108
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 27579.986400
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 12951.102536
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = 1335.569810
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 28425.297030
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = 17443.010360
New scale = 1.0550000000000002
==============================
Iteration 3
Current scale = 1.0550000000000002
Pressure = 6735.393193
New scale = 1.0650000000000002
==============================
Iteration 4
Current scale = 1.0650000000000002
Pressure = -869.371660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0650000000000002
==============================
Iteration 1
Current scale = 1.0650000000000002
Pressure = 12823.915590
New scale = 1.0750000000000002
==============================
Iteration 2
Current scale = 1.0750000000000002
Pressure = 4633.852268
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /data/qhong7/qhong7/sluschi_auto/7928aef5-160b-4051-958b-0226f25f068a/Ag6Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7928aef5-160b-4051-958b-0226f25f068a/Ag6Sn2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 507.78 K
Uncertainty = 8272.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8279.9539889861699
500 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 15157.042180
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 1164.257490
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7928aef5-160b-4051-958b-0226f25f068a/Ag6Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7928aef5-160b-4051-958b-0226f25f068a/Ag6Sn2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        1 |        0 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 759.09 K
Uncertainty = 8229.27 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8250.7410656610391
500 1 0 1
750 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 8270.925260
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -3741.163090
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7928aef5-160b-4051-958b-0226f25f068a/Ag6Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7928aef5-160b-4051-958b-0226f25f068a/Ag6Sn2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        1 |        0 |        1
     875 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 758.85 K
Uncertainty = 3299.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 758.84672341199996 3299.7558209792201
500 1 0 1
750 1 0 1
875 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
750, 750, 4
Adaptive temp step = 100
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 1529.393689
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 1106.516978
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 1868.983645
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 4
Adaptive temp step = 100
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -4612.456317
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -3426.977992
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -1834.074424
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7928aef5-160b-4051-958b-0226f25f068a/Ag6Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7928aef5-160b-4051-958b-0226f25f068a/Ag6Sn2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        4 |        0 |        4
     875 |        0 |        4 |        4
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 811.77 K
Uncertainty = 34.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 811.75295697936951 34.035301836326894
500 1 0 1
750 4 0 4
875 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
 current fit
           1   811.75295697936951        34.035301836326894     
 possibilities:
 current fit
           0   811.75295697936951        34.035301836326894     
 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  -2.892084         0.128826          999.768791   23.711954            -7137.684845  0.00000725    up          4.780e-05           P1 (1)
1500/1  -2.811989         0.192311          1492.449220  25.111750            -2523.991990  0.00000556    up          1.070e-04           P1 (1)
2000/1  -2.738105         0.254761          1977.095200  26.541464            808.821787    0.00000869    up          1.470e-04           P1 (1)
500/1   -3.073590         0.064240          498.542680   20.442753            -1258.543017  0.00000029    up          2.670e-07           P1 (1)
750/1   -3.021117         0.096897          751.974418   21.259198            -2861.908317  -0.00000213   down        7.150e-07           P1 (1)
750/2   -3.027440         0.097842          759.315091   21.087751            -320.862402   -0.00000257   down        4.880e-07           P1 (1)
750/3   -3.028566         0.096451          748.515565   21.006887            1419.125066   -0.00000040   down        2.290e-07           P1 (1)
750/4   -3.020152         0.097081          753.407866   21.201702            -447.241470   -0.00000062   down        6.010e-07           P1 (1)
875/1   -2.943368         0.110764          859.593599   22.375352            3147.634500   0.00000726    up          5.530e-06           P1 (1)
875/2   -2.928030         0.109902          852.900487   22.837736            -1718.258160  0.00000773    up          3.020e-05           P1 (1)
875/3   -2.936360         0.112293          871.460291   22.653678            -443.710673   0.00000689    up          2.280e-05           P1 (1)
875/4   -2.927801         0.112568          873.591304   22.874373            -2585.178099  0.00000684    up          1.670e-05           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/7928aef5-160b-4051-958b-0226f25f068a/Ag6Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7928aef5-160b-4051-958b-0226f25f068a/Ag6Sn2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        4 |        0 |        4
     875 |        0 |        4 |        4
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 811.76 K
Uncertainty = 34.02 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/7928aef5-160b-4051-958b-0226f25f068a/Ag6Sn2/Dir_lammps/cost_table.out
Collected 35 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 35
Total wall time                 = 11:18:51
Total seconds                  = 40731
Total GPU hours                = 11.31
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 811.7641075144544
STD_LMP = 34.016654537817196
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.02872887
  PBE_energy_eV_per_atom = -2.87244668
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -2.92852893
  PBE_energy_eV_per_atom = -2.76488611
DH_LMP_raw_PBE = 0.10019995 eV/atom
DH_LMP_PBE = 0.07728437 eV/atom
DH_PBE = 0.08464499 eV/atom
Cp_solid_PBE = 1.87356750e-04 eV/atom/K
Cp_liquid_PBE = 1.79292471e-04 eV/atom/K
Cp_avg_PBE = 1.83324610e-04 eV/atom/K
DeltaT_PBE = 125.00 K
DH_raw_PBE = 0.10756057 eV/atom
MT_PBE = 889.07715748 K
Submitted POSCAR 
Ag6 Sn2
1.0
   4.7745809900000005    0.0000000000000000    0.0000000000000000
   0.0000000000000000    5.2154427700000001    0.0000000000000000
   0.0000000000000000    0.0000000000000000    6.0564252999999999
Ag Sn
6 2
direct
   0.7500000000000000    0.3245419800000000    0.2500000000000000 Ag
   0.2500000000000000    0.6754580200000000    0.7500000000000000 Ag
   0.2500000000000000    0.1644966100000000    0.5013719000000000 Ag
   0.7500000000000000    0.8355033900000001    0.4986280999999990 Ag
   0.2500000000000000    0.1644966100000000    0.9986280999999991 Ag
   0.7500000000000000    0.8355033900000001    0.0013719000000000 Ag
   0.2500000000000000    0.6696149600000000    0.2500000000000000 Sn
   0.7500000000000000    0.3303850400000000    0.7500000000000000 Sn

Returned Output Files

No output files have been received yet.