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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:
   5.0200000000000244E-003  -1.1868000000001544E-002   18.276206999999999     
   5.8464999999999989E-002   19.692364999999999       -1.2874000000000052E-002
  -11.370514999999999       -3.3572999999998743E-002  -3.1889999999989982E-003
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    18.276    19.692    11.371    90.339    90.032    90.075
In UNIT-cell, number of atoms:   76  140    8   32 total:   256
Inverse Matrix is:
  -1.5451518564932817E-005  -1.4994878485340577E-004  -8.7947541894305550E-002
   3.5816766924268704E-005   5.0781568989737458E-002   2.6112486823639560E-004
   5.4715975948401822E-002   3.3017157426059282E-005   2.4326474866784228E-005
In SUPER-cell, number of atoms:   76  140    8   32 total:  256
POSCAR_STRCT atoms = 256
Accepted radius = 11 with 256 atoms
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=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/1fd1bd3c-0313-40aa-a7cc-aaf0b9ffc58a/Mo76Ru140Ta8W32/Dir_lammps
['Mo', 'Ru', 'Ta', 'W']
elements: ['Mo', 'Ru', 'Ta', 'W']
counts: [76, 140, 8, 32]
solid atom IDs: 1:256
liquid atom IDs: 257:512
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 500/1, step_param=1000
Pressure trial 1: scale=1.0
ERROR: trajectory scheduler failed; stopping
Stopped: smallcoex_lammps failed (exit 2).