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Job 6330a576-ba39-4bf4-ac03-8e326ebbfef6

Job Information

Name
W
Space group
Im-3m (229)
Materials Project
unnamed_structure
Status
Completed
Worker
sol-login04-3649941
Created
20260510 09:56:39
Updated
20260622 14:33:26

Melting Temperature

uMLIP: 3042 +/- 52 K
PBE Correction: 3071 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)
by Qi-Jun Hong and previously with Axel van de Walle
====================================================================================================
*** Generate a supercell from the current unitcell ***
The supercell is:
   0.0000000000000000        0.0000000000000000       -15.851577800535539     
  -1.0000000000000001E-015   15.851577800535539        1.0000000000000001E-015
   15.851577800535539        0.0000000000000000        1.0000000000000001E-015
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    15.852    15.852    15.852    90.000    90.000    90.000
In UNIT-cell, number of atoms:    2 total:     2
Inverse Matrix is:
   3.9797428103530262E-018  -0.0000000000000000        6.3085202784432942E-002
   3.9797428103530262E-018   6.3085202784432942E-002   3.9797428103530262E-018
  -6.3085202784432942E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:  250 total:  250
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/6330a576-ba39-4bf4-ac03-8e326ebbfef6/W2/Dir_lammps
['W']
elements: ['W']
counts: [250]
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 300
Start running job (temp, id) 500 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = -25965.180000
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 9600.247310
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -8306.791550
Step reduced to 0.00125
New scale = 0.99625
==============================
Iteration 4
Current scale = 0.99625
Pressure = 622.810970
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 800 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = -15258.234607
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 24373.755500
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 4217.932977
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1100 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3886.339170
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1400 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 27906.417020
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -42367.547600
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -8408.307701
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 27906.417020
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 9095.252641
New scale = 1.0050000000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1700 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 62369.999300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -10784.042756
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 24626.044180
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = 6858.524240
New scale = 1.01
==============================
Iteration 5
Current scale = 1.01
Pressure = -10784.042756
Step reduced to 0.00125
New scale = 1.00875
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 98385.794700
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 21009.139880
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -39176.036000
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = -10126.238328
New scale = 1.0100000000000002
==============================
Iteration 5
Current scale = 1.0100000000000002
Pressure = 21009.139880
Step reduced to 0.0025
New scale = 1.0125000000000002
Now running full trajectory...
Completed!
==============================
=== running MPFit ===
Melting temperature and std error: 2033.0298329999998 6236.4747197315410
500 1 0 1
800 1 0 1
1100 1 0 1
1400 1 0 1
1700 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
=== running MPFit ===
Melting temperature and std error: 2851.7830784999996 9417.8484337721093
500 1 0 1
800 1 0 1
1100 1 0 1
1400 1 0 1
1700 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
=== running MPFit ===
Melting temperature and std error: 2876.4398394639998 14158.716534950405
500 1 0 1
800 1 0 1
1100 1 0 1
1400 1 0 1
1700 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
=== running MPFit ===
Melting temperature and std error: 2859.2859580800000 13696.429380228605
500 1 0 1
800 1 0 1
1100 1 0 1
1400 1 0 1
1700 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
=== running MPFit ===
Melting temperature and std error: 2998.0286024666898 106.62177496061122
500 1 0 1
800 1 0 1
1100 1 0 1
1400 1 0 1
1700 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 4 4
3600 0 1 1
 current fit
           1   2998.0286024666898        106.62177496061122     
 possibilities:
 current fit
           0   2998.0286024666898        106.62177496061122     
 possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 8 MD duplicate(s) at 2800.0000000000000 K
=== running MPFit ===
Melting temperature and std error: 3042.0432654916817 51.871499693827829
500 1 0 1
800 1 0 1
1100 1 0 1
1400 1 0 1
1700 1 0 1
2000 1 0 1
2800 8 0 8
3000 3 1 4
3200 0 4 4
3600 0 1 1
 current fit
           1   3042.0432654916817        51.871499693827829     
 possibilities:
 current fit
           0   3042.0432654916817        51.871499693827829     
 possibilities:
MP accuracy achieved. Stopping code...

=== PBE correction ===
N rows with PBE energy = 15
MT_LMP = 3042.0432654916817
STD_LMP = 51.87149969382783
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -12.44646985
  PBE_energy_eV_per_atom = -12.51454597
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -12.12242685
  PBE_energy_eV_per_atom = -12.18821980
DH_LMP_raw_PBE = 0.32404300 eV/atom
DH_LMP_PBE = 0.23692945 eV/atom
DH_PBE = 0.23921262 eV/atom
Cp_solid_PBE = 1.96563918e-04 eV/atom/K
Cp_liquid_PBE = 5.39597089e-04 eV/atom/K
Cp_avg_PBE = 2.94845877e-04 eV/atom/K
DeltaT_PBE = 295.45 K
DH_raw_PBE = 0.32632617 eV/atom
MT_PBE = 3071.35786780 K
Submitted POSCAR 
W2
1.0
   3.1703155601071078    0.0000000000000000    0.0000000000000002
  -0.0000000000000002    3.1703155601071078    0.0000000000000002
   0.0000000000000000    0.0000000000000000    3.1703155601071078
W
2
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 W0+
   0.5000000000000000    0.5000000000000000    0.5000000000000000 W0+

Returned Output Files

No output files have been received yet.