XRAY_DIFFRACTION_SPECTRUM output problem
boulf... at googlemail.com
boulf... at googlemail.com
Wed Sep 10 14:50:00 UTC 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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