Ta2O5-2x2xz-552.in 5.68 KB
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 &CONTROL
                  calculation = 'scf' ,
                 restart_mode = 'from_scratch' ,
                       outdir = './save/' ,
                   pseudo_dir = './',
                       prefix = 'ta2o5' ,
                      !disk_io = 'default' ,
                    !verbosity = 'high' ,
                 !forc_conv_thr = 1.0D-3
  /
  &SYSTEM
                        ibrav = 8,
                    celldm(1) = 26.9474,
                    celldm(2) =  0.8457223,
                    celldm(3) =  1.1,
                        nosym = .true.
                          nat = 96,
                         ntyp = 2,
                      ecutwfc = 130 ,
occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05
 /
 &ELECTRONS
                conv_thr        = 1.0d-8 ,
mixing_beta=0.5D0,
maxiter=200
 /


 ATOMIC_SPECIES
    Ta   180.95  Ta.pbe-mt_fhi.UPF
     O   15.999  O.pbe-mt_fhi.UPF


ATOMIC_POSITIONS {bohr}
 Ta       0.000000000  11.395009900   0.000000000
 Ta       3.368425000  16.591131527   0.000000000
 Ta      10.105275001  17.536917899   0.000000000
 Ta      6.736849999  11.395009900   0.000000000
 Ta       3.368425000   5.196124321  0.000000000
 Ta       0.000000000   0.000000000   0.000000000
 Ta       6.736849999   0.000000000   0.000000000
 Ta      10.105275001   6.141910692   0.000000000
 Ta      13.473700000  11.395009900   0.000000000
 Ta      16.842125000  16.591131527   0.000000000
 Ta    20.210549999  11.395009900   0.000000000
 Ta     16.842125000   5.196124321   0.000000000
 Ta    13.473700000   0.000000000   0.000000000
 Ta    20.210549999   0.000000000   0.000000000
 Ta    23.578975001   6.141910692   0.000000000
 Ta    23.578975001  17.536917899   0.000000000
 Ta      6.736849999   0.000000000   7.218723406
 Ta      13.473700000  0.000000000   7.218723406
 Ta      20.210549999  0.000000000   7.218723406
 Ta      26.947400000   0.000000000  7.218723406
 Ta      3.368425000   5.196124321   7.218723406
 Ta      0.000000000  11.395009900   7.218723406
 Ta      6.736849999  11.395009900   7.218723406
 Ta      10.105275001   6.141910692  7.218723406
 Ta      16.842125000   5.196124321   7.218723406
 Ta      13.473700000  11.395009900   7.218723406
 Ta      20.210549999  11.395009900   7.218723406
 Ta      23.578975001  6.141910692   7.218723406
 Ta      23.578975001  17.536917899   7.218723406
  Ta     16.842125000  16.591131527   7.218723406
 Ta      10.105275001  17.536917899   7.218723406
 Ta      3.368425000  16.591131527   7.218723406
 O         0.000000000  11.292453485   3.609364398
 O         0.794948301   7.737210245   0.000000000
 O         3.381898699   1.333217226   0.000000000
 O         3.368425000   4.888457771   3.609364398
 O         5.982322799   7.737210245   0.000000000
 O         7.599166801   3.509661712   0.000000000
 O        10.105275001   6.335624772   3.609364398
 O        12.651804300   3.509661712   0.000000000
 O        16.855598699   1.333217226   0.000000000
 O        16.842125000   4.888457771   3.609364398
 O        21.072866801   3.509661712   0.000000000
 O        23.578975001   6.335624772   3.609364398
 O        26.125504300   3.509661712   0.000000000
 O        19.456022800   7.737210245   0.000000000
 O        23.592448701   9.936446845   0.000000000
 O        20.210549999  11.292453485   3.609364398
 O        14.268648299   7.737210245   0.000000000
 O        13.473700000  11.292453485   3.609364398
 O        10.118748700   9.936446845   0.000000000
 O         6.736849999  11.292453485   3.609364398
 O         3.381898699  12.728224432   0.000000000
 O         7.599166801  14.904671615   0.000000000
 O        12.651804300  14.904671615   0.000000000
 O        16.855598699  12.728224432   0.000000000
 O        21.072866801  14.904671615   0.000000000
 O        26.125504300  14.904671615   0.000000000
 O        23.578975001  17.730631978   3.609364398
 O        23.592448701  21.331456745   0.000000000
 O        19.456022800  19.132220148   0.000000000
 O        16.842125000  16.283467671   3.609364398
 O        14.268648299  19.132220148   0.000000000
 O        10.105275001  17.730631978   3.609364398
 O        10.118748700  21.331456745   0.000000000
 O        5.982322799  19.132220148   0.000000000
 O        3.368425000  16.283467671   3.609364398
 O        0.794948301  19.132220148   0.000000000
 O        0.000000000  22.687460693   3.609364398
 O        6.736849999  22.687460693   3.609364398
 O        13.473700000  22.687460693   3.609364398
 O        20.210549999  22.687460693   3.609364398
 O         3.381898699   1.333217226   7.218723406
 O         7.599166801   3.509661712   7.218723406
 O        12.651804300   3.509661712   7.218723406
 O        16.855598699   1.333217226   7.218723406
 O        21.072866801   3.509661712   7.218723406
 O        26.125504300   3.509661712   7.218723406
 O        19.456022800   7.737210245   7.218723406
 O        14.268648299   7.737210245   7.218723406
 O        10.118748700   9.936446845   7.218723406
 O         5.982322799   7.737210245   7.218723406
 O         0.794948301   7.737210245   7.218723406
 O         3.381898699  12.728224432   7.218723406
 O         7.599166801  14.904671615   7.218723406
 O        12.651804300  14.904671615   7.218723406
 O        16.855598699  12.728224432   7.218723406
 O        21.072866801  14.904671615   7.218723406
 O        23.592448701  9.936446845   7.218723406
 O        26.125504300  14.904671615   7.218723406
 O        23.592448701  21.331456745   7.218723406
 O        19.456022800  19.132220148   7.218723406
 O        14.268648299  19.132220148   7.218723406
 O        10.118748700  21.331456745   7.218723406
  O         5.982322799  19.132220148   7.218723406
  O         0.794948301  19.132220148   7.218723406



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