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mittko Offline OP
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I built a structure in RHDO without using the CRYS facility but rather an image transformation file in the form:

Code:
SCALE  @edge1  @edge2  @edge3

! Define adjacent IMAGE in x direction
IMAGE  X
TRANS  1.0  0.0  0.0

! Define adjacent IMAGE in the -x direction
IMAGE  A
TRANS -1.0  0.0  0.0

! Define adjacent IMAGE in y direction
IMAGE  Y
TRANS  0.0  1.0  0.0

! Define adjacent IMAGE in -y direction
IMAGE  B
TRANS  0.0 -1.0  0.0

! Define adjacent IMAGE in XYz direction
IMAGE  XYZ
TRANS  0.5  0.5  .70710678118654752440

! Define adjacent IMAGE in AYz direction
IMAGE  AYZ
TRANS  -0.5  0.5  .70710678118654752440

...............


because a wanted to obtain a well-oriented RHDO with a square cross section coinciding with XY plane.
However, the CPT DYNA requires CRYSTAL to be used:

Code:
      ***** LEVEL -3 WARNING FROM <PRSET> *****
      ***** CRYStal must be used for constant pressure simulations
      ******************************************
      BOMLEV ( -1) IS REACHED - TERMINATING. WRNLEV IS -5


My question is - is there a way to run CPT dynamics with my structure and images definition? If yes, how? smile

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rmv Online Content
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Structure yes, images no; use CRYSTAL. The pressure scaling uses the crystal shape matrix, so reading an image transformation file is not sufficient.

Last edited by rmv; 05/22/09 06:44 PM.

Rick Venable
computational chemist

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mittko Offline OP
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How can I use CRYSTAL to define my unit cell box in the desired orientation, i.e. square XY cross-section?

I did not want to use crystal, because the orientation of the RHDO was weird ... and I have not been able to find any details about how this particular orientation is obtained (box vectors, etc).

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rmv Online Content
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You'd have to change the source code. I also haven't seen an adequate description of the orientation, or *exactly* which dimension or edge the 'A' value corresponds to.


Moderated by  lennart, rmv 

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