Mercurial > repos > muon-spectroscopy-computational-project > pm_muairss_write

view test-data/Si.cell @ 0:0679aeb7cefc draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_write commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
author muon-spectroscopy-computational-project
date Thu, 25 Aug 2022 16:19:08 +0000
parents
children
line wrap: on
line source

# CELL file written 11:14:42 (GMT-0.0) 17th February 2021 from run Si

%BLOCK lattice_cart
   ANG
       5.47538171155659       0.530767321973160E-35  -0.131324260787022E-34
      0.530767321973160E-35    5.47538171155659       0.313104997179767E-35
     -0.131324260787022E-34   0.313104997179767E-35    5.47538171155659    
%ENDBLOCK lattice_cart

%BLOCK cell_constraints
      1   1   1
      0   0   0
%ENDBLOCK cell_constraints

%BLOCK positions_frac
   Si             0.000000000000000       0.000000000000000       0.000000000000000
   Si             0.000000000000000       0.500000000000000       0.500000000000000
   Si             0.250000000000000       0.250000000000000       0.250000000000000
   Si             0.500000000000000       0.000000000000000       0.500000000000000
   Si             0.250000000000000       0.750000000000000       0.750000000000000
   Si             0.750000000000000       0.250000000000000       0.750000000000000
   Si             0.750000000000000       0.750000000000000       0.250000000000000
   Si             0.500000000000000       0.500000000000000       0.000000000000000
%ENDBLOCK positions_frac

FIX_COM : true

%BLOCK species_pot
   Si      3|1.8|5|6|7|30:31:32
%ENDBLOCK species_pot

SYMMETRY_TOL :     0.001000

%BLOCK symmetry_ops
# Symm. op. 1       E
          1.000000000000000       0.000000000000000       0.000000000000000
          0.000000000000000       1.000000000000000       0.000000000000000
          0.000000000000000       0.000000000000000       1.000000000000000
          0.000000000000000       0.000000000000000       0.000000000000000
%ENDBLOCK symmetry_ops

kpoint_mp_grid :    2   2   2