XRAY_DIFFRACTION_SPECTRUM output problem
Matthias
matthia... at psi.ch
Wed Sep 10 15:01:34 UTC 2008
Hi Salah,
the property XRD is not implemented for the method DFTB.
Matthias
On 10 Sep., 16:50, "boulf... at googlemail.com"
<boulf... at googlemail.com> wrote:
> 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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