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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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Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
  -8.7128000259000000        0.0000000000000000       -8.9377002716000007     
  -8.7128000259000000        0.0000000000000000        8.9377002716000007     
   0.0000000000000000        12.721799850500000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.482    12.482    12.722    90.000    90.000    91.460
In UNIT-cell, number of atoms:    4   20   56 total:    80
Inverse Matrix is:
  -5.7386832994408346E-002  -5.7386832994408346E-002   0.0000000000000000     
   0.0000000000000000        0.0000000000000000        7.8605229743549013E-002
  -5.5942802377114340E-002   5.5942802377114340E-002   0.0000000000000000     
In SUPER-cell, number of atoms:    8   40  112 total:  160
POSCAR_STRCT atoms = 160
Accepted radius = 11 with 160 atoms
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/data/qhong7/qhong7/sluschi_auto/747b3460-7a21-464f-8539-7db44b8854c0/Y4P20O56/Dir_lammps
['Y', 'P', 'O']
elements: ['Y', 'P', 'O']
counts: [8, 40, 112]
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 = 26767.523400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 1906.062240
Converged!
Now running full trajectory...
Completed!
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1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 10491.157980
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = -9759.219446
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 3
Current scale = 1.0150000000000001
Pressure = -774.843329
Converged!
Now running full trajectory...
Completed!
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1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 12784.624740
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -7332.192228
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = 456.094766
Converged!
Now running full trajectory...
Completed!
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2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 28883.337400
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 20754.849700
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = 4851.628610
Converged!
Now running full trajectory...