XRAY_DIFFRACTION_SPECTRUM output problem

boulf... at googlemail.com boulf... at googlemail.com
Wed Sep 10 16:50:00 CEST 2008


Hi everybody,
I'm trying to get the XRD ".dat" file using the following input file,
but cp2k produces no XRD output, any help ?????
thanks in advance
salah
######################
&FORCE_EVAL
  &DFT
   &PRINT
      &XRAY_DIFFRACTION_SPECTRUM ON
        FILENAME ./xray
        Q_MAX [angstrom^-1] 10.0
      &END XRAY_DIFFRACTION_SPECTRUM
    &END PRINT
    &QS
      METHOD DFTB
      &DFTB
        SELF_CONSISTENT    F
        ORTHOGONAL_BASIS   F
        DO_EWALD           F
        &PARAMETER
          PARAM_FILE_PATH  ../../../../../param
          SK_FILE   P P   pp
        &END PARAMETER
      &END DFTB
    &END QS
    &SCF
      SCF_GUESS NONE
      MIXING 1.0
      MAX_SCF  100
    &END SCF
  &END DFT
  &SUBSYS
    &CELL
A     12.809999466        0.000000000         0.000000000
B     -0.000000434        9.930000305         0.000000000
C     2.347750664         -0.000000790        20.291030884
      UNIT ANGSTROM
    &END CELL
    &COORD
P      2.303326607         3.028650284         3.818771362
P      1.129451752         3.028650761         -6.326742411
P      2.303326607         -0.281349659        3.818771362
P      1.129451752         -0.281349182        -6.326742411
P      2.303326607         -3.591349602        3.818771362
P      1.129451752         -3.591349244        -6.326742411
P      -1.966672897        3.028650284         3.818771362
P      -3.140548229        3.028650761         -6.326742411
P      -1.966672421        -0.281349659        3.818771362
P      -3.140547752        -0.281349182        -6.326742411
P      -1.966672421        -3.591349602        3.818771362
P      -3.140547752        -3.591349244        -6.326742411
P      -6.236672878        3.028650284         3.818771362
P      -7.410548210        3.028650761         -6.326742411
P      -6.236672640        -0.281349659        3.818771362
P      -7.410548031        -0.281349182        -6.326742411
P      -6.236672640        -3.591349602        3.818771362
P      -7.410547912        -3.591349244        -6.326742411
P      6.236672401         3.591349602         6.326742172
P      5.062798500         3.591350555         -3.818771362
P      6.236672401         0.281350136         6.326742172
P      5.062798500         0.281350136         -3.818771362
P      6.236672401         -3.028649926        6.326742172
P      5.062798500         -3.028649569        -3.818771362
P      1.966672897         3.591349602         6.326742172
P      0.792798042         3.591350555         -3.818771362
P      1.966673851         0.281350136         6.326742172
P      0.792798042         0.281350136         -3.818771362
P      1.966673851         -3.028649926        6.326742172
P      0.792798042         -3.028649569        -3.818771362
P      -2.303326607        3.591349602         6.326742172
P      -3.477202415        3.591350555         -3.818771362
P      -2.303326607        0.281350136         6.326742172
P      -3.477201939        0.281350136         -3.818771362
P      -2.303326607        -3.028649926        6.326742172
P      -3.477201939        -3.028649569        -3.818771362
P      5.649735451         3.028650284         1.253985405
P      4.475859642         3.028650761         -8.891528010
P      5.649735451         -0.281349659        1.253985405
P      4.475859642         -0.281349182        -8.891528010
P      5.649735451         -3.591349602        1.253985405
P      4.475859642         -3.591349244        -8.891528010
P      1.379734993         3.028650284         1.253985405
P      0.205859184         3.028650761         -8.891528010
P      1.379734993         -0.281349659        1.253985405
P      0.205860138         -0.281349182        -8.891528010
P      1.379734993         -3.591349602        1.253985405
P      0.205860138         -3.591349244        -8.891528010
P      -2.890264511        3.028650284         1.253985405
P      -4.064140320        3.028650761         -8.891528010
P      -2.890264511        -0.281349659        1.253985405
P      -4.064139843        -0.281349182        -8.891528010
P      -2.890264511        -3.591349602        1.253985405
P      -4.064139843        -3.591349244        -8.891528010
P      2.890264511         3.591349602         8.891527176
P      1.716389656         3.591350555         -1.253985405
P      2.890264511         0.281349659         8.891527176
P      1.716389656         0.281350136         -1.253985405
P      2.890264511         -3.028650045        8.891527176
P      1.716389656         -3.028649688        -1.253985405
P      -1.379735470        3.591349602         8.891527176
P      -2.553610802        3.591350555         -1.253985405
P      -1.379734993        0.281349659         8.891527176
P      -2.553610325        0.281350136         -1.253985405
P      -1.379734993        -3.028650045        8.891527176
P      -2.553610325        -3.028649688        -1.253985405
P      -5.649735212        3.591349602         8.891527176
P      -6.823610544        3.591350555         -1.253985405
P      -5.649734974        0.281349659         8.891527176
P      -6.823610425        0.281350136         -1.253985405
P      -5.649734974        -3.028650045        8.891527176
P      -6.823610306        -3.028649688        -1.253985405
P      3.788248062         4.683650017         3.617890358
P      2.614373207         4.683650017         -6.527622938
P      3.788248062         1.373650074         3.617890358
P      2.614373207         1.373650551         -6.527622938
P      3.788248062         -1.936349869        3.617890358
P      2.614373207         -1.936349392        -6.527622938
P      -0.481751442        4.683650017         3.617890358
P      -1.655627251        4.683650017         -6.527622938
P      -0.481751442        1.373650074         3.617890358
P      -1.655626297        1.373650551         -6.527622938
P      -0.481751442        -1.936349869        3.617890358
P      -1.655626297        -1.936349392        -6.527622938
P      -4.751751423        4.683650017         3.617890358
P      -5.925626755        4.683650017         -6.527622938
P      -4.751751423        1.373650074         3.617890358
P      -5.925626755        1.373650551         -6.527622938
P      -4.751751184        -1.936349869        3.617890358
P      -5.925626516        -1.936349392        -6.527622938
P      4.751751900         1.936349869         6.527624130
P      3.577877045         1.936350346         -3.617889881
P      4.751751900         -1.373650074        6.527624130
P      3.577877045         -1.373649597        -3.617889881
P      4.751751900         -4.683649838        6.527624130
P      3.577877045         -4.683649451        -3.617889881
P      0.481751442         1.936349869         6.527624130
P      -0.692123413        1.936350346         -3.617889881
P      0.481752396         -1.373650074        6.527624130
P      -0.692122936        -1.373649597        -3.617889881
P      0.481752396         -4.683649838        6.527624130
P      -0.692122936        -4.683649451        -3.617889881
P      -3.788248062        1.936349869         6.527624130
P      -4.962123156        1.936350346         -3.617889881
P      -3.788247585        -1.373650074        6.527624130
P      -4.962123156        -1.373649597        -3.617889881
P      -3.788247585        -4.683649838        6.527624130
P      -4.962122917        -4.683649451        -3.617889881
P      4.164813995         4.683650017         1.454866409
P      2.990939140         4.683650970         -8.690646768
P      4.164813995         1.373650551         1.454866409
P      2.990939140         1.373650551         -8.690646768
P      4.164813995         -1.936349630        1.454866409
P      2.990939140         -1.936349154        -8.690646768
P      -0.105185509        4.683650017         1.454866409
P      -1.279061317        4.683650970         -8.690646768
P      -0.105185509        1.373650551         1.454866409
P      -1.279060841        1.373650551         -8.690646768
P      -0.105185509        -1.936349630        1.454866409
P      -1.279060841        -1.936349154        -8.690646768
P      -4.375185728        4.683650017         1.454866409
P      -5.549061060        4.683650970         -8.690646768
P      -4.375185490        1.373650551         1.454866409
P      -5.549061060        1.373650551         -8.690646768
P      -4.375185490        -1.936349630        1.454866409
P      -5.549060822        -1.936349154        -8.690646768
P      4.375185966         1.936349869         8.690647125
P      3.201311111         1.936350346         -1.454866409
P      4.375185966         -1.373650074        8.690647125
P      3.201311111         -1.373649597        -1.454866409
P      4.375185966         -4.683649927        8.690647125
P      3.201311111         -4.683649540        -1.454866409
P      0.105185509         1.936349869         8.690647125
P      -1.068689346        1.936350346         -1.454866409
P      0.105186462         -1.373650074        8.690647125
P      -1.068688869        -1.373649597        -1.454866409
P      0.105186462         -4.683649927        8.690647125
P      -1.068688869        -4.683649540        -1.454866409
P      -4.164813995        1.936349869         8.690647125
P      -5.338689089        1.936350346         -1.454866409
P      -4.164813519        -1.373650074        8.690647125
P      -5.338689089        -1.373649597        -1.454866409
P      -4.164813519        -4.683649927        8.690647125
P      -5.338688850        -4.683649540        -1.454866409
    &END COORD
  &END SUBSYS
STRESS_TENSOR DIAGONAL_NUMERICAL
&END FORCE_EVAL
&GLOBAL
  PROJECT xP2
  RUN_TYPE ENERGY
  PRINT_LEVEL LOW
&END GLOBAL


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