Job b113ac71-500a-47d1-85c9-f0a168b67084

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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)
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*** Generate a supercell from the current unitcell ***
The supercell is:
  -13.191087999999999       -2.3318770000000000        5.7119129999999991     
  -3.2977719999999962       -9.3275079999999999       -11.423818000000001     
   5.7711010000000051       -11.659385000000000        7.1398879999999991     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.563    15.112    14.840    87.916    92.163    90.000
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
  -6.1259596829963042E-002  -1.5314911004869008E-002   2.4503848169887814E-002
  -1.2995119756101967E-002  -3.8985378732986395E-002  -5.1980490147082357E-002
   2.8294591759352242E-002  -5.1283947563825920E-002   3.5368239699190292E-002
In SUPER-cell, number of atoms:  198 total:  198
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/data/qhong7/qhong7/sluschi_auto/b113ac71-500a-47d1-85c9-f0a168b67084/Al/Dir_lammps
['Al']
elements: ['Al']
counts: [198]
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 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 25383.315500
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 5028.414244
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -12776.723410
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = -4141.632010
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 60246.699700
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 36043.032000
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 18120.506300
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 1467.909627
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 85585.439200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 62865.203100
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 43891.906000
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 26089.582350
New scale = 1.04
==============================
Iteration 5
Current scale = 1.04
Pressure = 12049.579460
New scale = 1.05
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 112434.426000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 88912.800100
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 68024.016000
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 49755.103400
New scale = 1.04
==============================
Iteration 5
Current scale = 1.04
Pressure = 34071.486820
New scale = 1.05
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8265.2576523980661
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 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 44383.353200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 22302.092700
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 4302.288977
Converged!
Now running full trajectory...
Completed!
==============================
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8265.2128897342682
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 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 54183.505500
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 32199.292300
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 13595.360700
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = -997.503782
Converged!
Now running full trajectory...
Completed!
==============================
=== running MPFit ===
Melting temperature and std error: 896.40593000000001 7556.3989641150056
500 1 0 1
750 1 0 1
875 1 0 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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
875, 875, 4
Adaptive temp step = 100
Start running job (temp, id) 875 1100 ...
==============================
Iteration 1
Current scale = 1.03
Pressure = -3798.675680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
==============================
Iteration 1
Current scale = 1.03
Pressure = -3474.171820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
==============================
Iteration 1
Current scale = 1.03
Pressure = -4862.385360
Converged!
Now running full trajectory...
1000, 1000, 4
Adaptive temp step = 100
Start running job (temp, id) 1000 1100 ...
==============================
Iteration 1
Current scale = 1.03
Pressure = 3554.850880
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
==============================
Iteration 1
Current scale = 1.03
Pressure = 5830.567020
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = -6826.721069
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = -1138.651858
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -2390.364613
Converged!
Now running full trajectory...
Completed!
==============================
=== running MPFit ===
Melting temperature and std error: 824.12772107831836 149.78831339097326
500 1 0 1
750 1 0 1
875 2 2 4
1000 0 4 4
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
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
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 ...
==============================
Iteration 1
Current scale = 1.02
Pressure = 5585.402210
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -9156.508390
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = -1984.397325
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -2472.509461
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -3080.421823
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
=== running MPFit ===
Melting temperature and std error: 875.20372467277650 38.640802958446137
500 1 0 1
750 4 0 4
875 2 2 4
1000 0 4 4
1500 0 1 1
2000 0 1 1
 current fit
           1   875.20372467277650        38.640802958446137     
 possibilities:
 current fit
           0   875.20372467277650        38.640802958446137     
 possibilities:
=== 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
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 937.50000000000000 K
next job: 8 MD duplicate(s) at 875.00000000000000 K
750, 750, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
937, 937, 4
Adaptive temp step = 100
Start running job (temp, id) 937 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 55811.369600
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 34103.710500
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 14275.902180
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = -279.614454
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 937 1100 ...
==============================
Iteration 1
Current scale = 1.03
Pressure = -966.301737
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 937 1200 ...
==============================
Iteration 1
Current scale = 1.03
Pressure = 2208.557670
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 937 1300 ...
==============================
Iteration 1
Current scale = 1.03
Pressure = -1262.089851
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 8
Adaptive temp step = 100
Start running job (temp, id) 875 1400 ...
==============================
Iteration 1
Current scale = 1.03
Pressure = -3772.680234
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1500 ...
==============================
Iteration 1
Current scale = 1.03
Pressure = -5426.488640
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 2281.870630
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1600 ...
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 4516.861510
Converged!
Now running full trajectory...

=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 875.2037246727765
STD_LMP = 38.64080295844614
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.62701221
  PBE_energy_eV_per_atom = -3.62483234
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.50708144
  PBE_energy_eV_per_atom = -3.50456620
DH_LMP_raw_PBE = 0.11993077 eV/atom
DH_LMP_PBE = 0.08883962 eV/atom
DH_PBE = 0.08917500 eV/atom
Cp_solid_PBE = 1.52339899e-04 eV/atom/K
Cp_liquid_PBE = 2.20753809e-04 eV/atom/K
Cp_avg_PBE = 1.86546854e-04 eV/atom/K
DeltaT_PBE = 166.67 K
DH_raw_PBE = 0.12026614 eV/atom
MT_PBE = 878.50769283 K

Al1
1.0
   2.4733290000000001    0.0000000000000000    1.4279770000000001
   0.8244429999999990    2.3318770000000000    1.4279770000000001
   0.0000000000000000    0.0000000000000000    2.8559549999999998
Al
1
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Al