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Job 810076f0-e97f-4e5c-92e6-a9b085f706f8

Job Information

Name
Ag3Sn
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: [[1.15079184e+01 0.00000000e+00 0.00000000e+00] [7.92961429e-16 1.29500429e+01 0.00000000e+00] [1.57284327e-15 1.57284327e-15 2.56864800e+01]]
Materials Project
mp-aaaaaaxn
Status
Completed
Worker
sc016-1076240
Created
20260731 11:45:46
Updated
20260813 15:43:20

Melting Temperature

uMLIP: 812 +/- 35 K
PBE Correction: 843 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        12.112850600000000     
   4.7745809899999996        10.430885540000000        0.0000000000000000     
  -9.5491619799999992        5.2154427700000001        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.113    11.472    10.881    85.953    90.000    90.000
In UNIT-cell, number of atoms:    6    2 total:     8
Inverse Matrix is:
   0.0000000000000000        4.1888492502040485E-002  -8.3776985004080970E-002
  -0.0000000000000000        7.6695309993786015E-002   3.8347654996893007E-002
   8.2556949889235828E-002  -0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   60   20 total:   80
POSCAR_STRCT atoms = 80
Accepted radius = 11 with 80 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/810076f0-e97f-4e5c-92e6-a9b085f706f8/Ag6Sn2/Dir_lammps
['Ag', 'Sn']
elements: ['Ag', 'Sn']
counts: [60, 20]
solid atom IDs: 1:80
liquid atom IDs: 81:160
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 = 23840.883500
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 5218.038170
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -10738.629650
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = -3123.422451
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 39660.074800
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 22940.932200
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = 9096.284990
New scale = 1.0450000000000002
==============================
Iteration 4
Current scale = 1.0450000000000002
Pressure = -2754.649530
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = 21030.533010
New scale = 1.0550000000000002
==============================
Iteration 2
Current scale = 1.0550000000000002
Pressure = 11512.129910
New scale = 1.0650000000000002
==============================
Iteration 3
Current scale = 1.0650000000000002
Pressure = 4344.639573
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0650000000000002
==============================
Iteration 1
Current scale = 1.0650000000000002
Pressure = 16716.952641
New scale = 1.0750000000000002
==============================
Iteration 2
Current scale = 1.0750000000000002
Pressure = 8549.633940
New scale = 1.0850000000000002
==============================
Iteration 3
Current scale = 1.0850000000000002
Pressure = 1381.990870
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/810076f0-e97f-4e5c-92e6-a9b085f706f8/Ag6Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/810076f0-e97f-4e5c-92e6-a9b085f706f8/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 = 8254.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8265.8998658903238
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
750
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 24453.218200
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 9270.183170
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = -2607.175101
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/810076f0-e97f-4e5c-92e6-a9b085f706f8/Ag6Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/810076f0-e97f-4e5c-92e6-a9b085f706f8/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 = 8253.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8245.8915218487782
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
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 2336.047440
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/810076f0-e97f-4e5c-92e6-a9b085f706f8/Ag6Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/810076f0-e97f-4e5c-92e6-a9b085f706f8/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 = 3294.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 758.84672341199996 3306.2998138345647
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
750
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -6272.060136
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -561.861336
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 488.237329
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 2048.998150
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 4
Adaptive temp step = 100
875
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 1233.965655
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 = 4640.434372
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 = 449.738292
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/810076f0-e97f-4e5c-92e6-a9b085f706f8/Ag6Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/810076f0-e97f-4e5c-92e6-a9b085f706f8/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          = 811.70 K
Uncertainty = 34.03 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 811.77743881087292 34.082156555289060
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   811.77743881087292        34.082156555289060     
 possibilities:
 current fit
           0   811.77743881087292        34.082156555289060     
 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  -2.901320         0.126920          988.075054   23.306565            -2013.418226  0.00000490    up          4.800e-05           P1 (1)
1500/1  -2.807911         0.192061          1495.190290  25.242058            -3084.357929  0.00000546    up          6.050e-05           P1 (1)
2000/1  -2.738071         0.254980          1985.015850  26.573539            -795.872194   0.00000674    up          1.510e-04           P1 (1)
500/1   -3.079526         0.063961          497.936822   20.461722            -1694.171986  0.00000034    up          5.680e-09           P1 (1)
750/1   -3.001574         0.095848          746.175101   21.611504            -2628.558862  -0.00000131   down        1.190e-06           P1 (1)
750/2   -3.034142         0.095525          743.663132   20.921717            3102.709934   -0.00000146   down        1.880e-07           P1 (1)
750/3   -3.030401         0.097967          762.676148   20.970825            3527.067749   -0.00000509   down        2.760e-07           P1 (1)
750/4   -3.026408         0.096650          752.420660   21.152049            -1011.208548  -0.00000531   down        1.830e-07           P1 (1)
875/1   -2.936754         0.110731          862.040144   22.629199            -157.111168   0.00000473    up          1.880e-05           P1 (1)
875/2   -2.938431         0.112425          875.224352   22.636043            -809.830811   0.00000540    up          1.870e-05           P1 (1)
875/3   -2.944260         0.111998          871.901408   22.311712            4444.971683   0.00000562    up          2.210e-05           P1 (1)
875/4   -2.938694         0.111669          869.339679   22.715412            -3680.738047  0.00000531    up          1.760e-05           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/810076f0-e97f-4e5c-92e6-a9b085f706f8/Ag6Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/810076f0-e97f-4e5c-92e6-a9b085f706f8/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          = 811.86 K
Uncertainty = 34.14 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/810076f0-e97f-4e5c-92e6-a9b085f706f8/Ag6Sn2/Dir_lammps/cost_table.out
Collected 37 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 37
Total wall time                 = 6:36:13
Total seconds                  = 23773
Total GPU hours                = 6.60
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 811.8566810980157
STD_LMP = 34.13639858736351
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.02340636
  PBE_energy_eV_per_atom = -2.85761915
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -2.93261139
  PBE_energy_eV_per_atom = -2.76434025
DH_LMP_raw_PBE = 0.09079497 eV/atom
DH_LMP_PBE = 0.06418097 eV/atom
DH_PBE = 0.06666490 eV/atom
Cp_solid_PBE = 2.41472062e-04 eV/atom/K
Cp_liquid_PBE = 1.84351903e-04 eV/atom/K
Cp_avg_PBE = 2.12911983e-04 eV/atom/K
DeltaT_PBE = 125.00 K
DH_raw_PBE = 0.09327890 eV/atom
MT_PBE = 843.27716354 K
Submitted POSCAR 
Ag6 Sn2
1.0
   4.7745809899999996    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    0.8355033900000000    0.4986281000000000 Ag
   0.2500000000000000    0.1644966100000000    0.9986281000000000 Ag
   0.7500000000000000    0.8355033900000000    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.