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msg-byu / enumlib

Derivative structure enumeration library
MIT License
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Allow large cells in POSCARs from makeStr.f90 #60

Closed afonari closed 6 years ago

afonari commented 6 years ago

This allows lattice vectors to be printed with spaces (which allows/simplifies parsing) for large unit cells. Attaching example struct_enum.out.log - rename to struct_enum.out. With the fix, POSCAR output looks like:

disordered str #: 1                                                             
1.00
  0.00000000 236.83340000   0.00000000
  0.00000000   0.00000000 236.83340000
236.83340000   0.00000000   0.00000000
  1   5
D
  0.42171227   0.37376751   0.30011329
  0.43256770   0.43875817   0.28519812
  0.41722624   0.50399374   0.29374493
  0.37091132   0.55288958   0.29905702
  0.36872232   0.55812968   0.23173809
  0.31546906   0.58678827   0.20162384