KKRGEOMETRY Program

@# KKRcodes: VORONOI KKRhost KKRimp @# KKRtags: geometry initialization input-output potential

• Program description and small help.
• This is a utility of the tb-kkr and impurity programs. The
• purpose to construct the potential files possibly shape
• functions and visualize the lattice using an external ray-tracer
• this version is using povray.
• As input the tb-kkr "inputcard" is used with some extra parameters
• In case of impurity calculations an extra file with the atomic
• positions is neaded.
• I describe some of the problems the program handles: *
• If you have no potentials just set the parameters you want
• and leave blanc space as potential file * *
• 1. ASA potentials for some lattice, start from potentials
• in the GENERAL MESH or start from scratch *
• i. Define the lattice in the inputcard
• ii. Put old potential as input and use ASA parameters in the
• inputcard
• The program calculates asa spheres, etc and produces the potential
• in the correct format to start the tb-kkr *
• 1. I nead FP for some lattice *
• i Define lattice and give parameters for full potential
• ii. Use some old potential or start from scratch
• iii. Define the "muffin-tin-ization" in case of shifting
• the atoms later. This must be given in a.u. for each atom
• The program calculates the first neighbours for each atom, makes
• a Voronoi construction (posible weights) and then constructs the
• shape functions. It sets the shape functions to the given mt-radius
• and continues by constructing the potentials in the obtrained
• radial mesh. *
• 1. Potentials for impurity calculation
• i. prepare "inputcard" for all parameters, and use the option
• "IMPURITY" make a file with the impurity atomic positions
• filename: "impurity.atoms"
• in the format given in subroutine 'readimpatoms_kkrflex' ! *
• The program creates two files : lattice.pov and voronoi.pov
• you nead to put the file "povray.ini" in your path and run
• povray with : povray +I lattice.pov
• Rasmol with connectivity info also avaliable 3.3.2002, protein
• database format
• visualize file: lattice.pdb *
• the camera positions etc are in the end of the files.
• help on povray : http://www.povray.org
• ver. 10.2000 *
• parameters due to change to do different things:
• bbox : data statement changes the bounding box
• for drawing atoms with povray all atoms
• in the box are written out in file lattive.pov
• npoi : data number of points for the shape function
• usualy set to 125 and can be changed
• dlt = 0.05 controls the accuracy of angular integration
• for producing the shape functions can be also changed
• nrad : number of points for the muffin-tinizing
• used in sub mtmesh
• planed : smeared shapes *
• KNOWN PROBLEM : Sometimes the voronoi construction fails.
• This usualy means that the coordinates are not accurate enought
• Try to change the weights by 0.001 or so and run again

@# KKRcodes: VORONOI KKRhost KKRimp @# KKRtags: geometry initialization input-output potential

• Program description and small help.
• This is a utility of the tb-kkr and impurity programs. The
• purpose to construct the potential files possibly shape
• functions and visualize the lattice using an external ray-tracer
• this version is using povray.
• As input the tb-kkr "inputcard" is used with some extra parameters
• In case of impurity calculations an extra file with the atomic
• positions is neaded.
• I describe some of the problems the program handles: *
• If you have no potentials just set the parameters you want
• and leave blanc space as potential file * *
• 1. ASA potentials for some lattice, start from potentials
• in the GENERAL MESH or start from scratch *
• i. Define the lattice in the inputcard
• ii. Put old potential as input and use ASA parameters in the
• inputcard
• The program calculates asa spheres, etc and produces the potential
• in the correct format to start the tb-kkr *
• 1. I nead FP for some lattice *
• i Define lattice and give parameters for full potential
• ii. Use some old potential or start from scratch
• iii. Define the "muffin-tin-ization" in case of shifting
• the atoms later. This must be given in a.u. for each atom
• The program calculates the first neighbours for each atom, makes
• a Voronoi construction (posible weights) and then constructs the
• shape functions. It sets the shape functions to the given mt-radius
• and continues by constructing the potentials in the obtrained
• radial mesh. *
• 1. Potentials for impurity calculation
• i. prepare "inputcard" for all parameters, and use the option
• "IMPURITY" make a file with the impurity atomic positions
• filename: "impurity.atoms"
• in the format given in subroutine 'readimpatoms_kkrflex' ! *
• The program creates two files : lattice.pov and voronoi.pov
• you nead to put the file "povray.ini" in your path and run
• povray with : povray +I lattice.pov
• Rasmol with connectivity info also avaliable 3.3.2002, protein
• database format
• visualize file: lattice.pdb *
• the camera positions etc are in the end of the files.
• help on povray : http://www.povray.org
• ver. 10.2000 *
• parameters due to change to do different things:
• bbox : data statement changes the bounding box
• for drawing atoms with povray all atoms
• in the box are written out in file lattive.pov
• npoi : data number of points for the shape function
• usualy set to 125 and can be changed
• dlt = 0.05 controls the accuracy of angular integration
• for producing the shape functions can be also changed
• nrad : number of points for the muffin-tinizing
• used in sub mtmesh
• planed : smeared shapes *
• KNOWN PROBLEM : Sometimes the voronoi construction fails.
• This usualy means that the coordinates are not accurate enought
• Try to change the weights by 0.001 or so and run again

@# KKRcodes: VORONOI KKRhost KKRimp @# KKRtags: geometry initialization input-output potential

• Program description and small help.
• This is a utility of the tb-kkr and impurity programs. The
• purpose to construct the potential files possibly shape
• functions and visualize the lattice using an external ray-tracer
• this version is using povray.
• As input the tb-kkr "inputcard" is used with some extra parameters
• In case of impurity calculations an extra file with the atomic
• positions is neaded.
• I describe some of the problems the program handles: *
• If you have no potentials just set the parameters you want
• and leave blanc space as potential file * *
• 1. ASA potentials for some lattice, start from potentials
• in the GENERAL MESH or start from scratch *
• i. Define the lattice in the inputcard
• ii. Put old potential as input and use ASA parameters in the
• inputcard
• The program calculates asa spheres, etc and produces the potential
• in the correct format to start the tb-kkr *
• 1. I nead FP for some lattice *
• i Define lattice and give parameters for full potential
• ii. Use some old potential or start from scratch
• iii. Define the "muffin-tin-ization" in case of shifting
• the atoms later. This must be given in a.u. for each atom
• The program calculates the first neighbours for each atom, makes
• a Voronoi construction (posible weights) and then constructs the
• shape functions. It sets the shape functions to the given mt-radius
• and continues by constructing the potentials in the obtrained
• radial mesh. *
• 1. Potentials for impurity calculation
• i. prepare "inputcard" for all parameters, and use the option
• "IMPURITY" make a file with the impurity atomic positions
• filename: "impurity.atoms"
• in the format given in subroutine 'readimpatoms_kkrflex' ! *
• The program creates two files : lattice.pov and voronoi.pov
• you nead to put the file "povray.ini" in your path and run
• povray with : povray +I lattice.pov
• Rasmol with connectivity info also avaliable 3.3.2002, protein
• database format
• visualize file: lattice.pdb *
• the camera positions etc are in the end of the files.
• help on povray : http://www.povray.org
• ver. 10.2000 *
• parameters due to change to do different things:
• bbox : data statement changes the bounding box
• for drawing atoms with povray all atoms
• in the box are written out in file lattive.pov
• npoi : data number of points for the shape function
• usualy set to 125 and can be changed
• dlt = 0.05 controls the accuracy of angular integration
• for producing the shape functions can be also changed
• nrad : number of points for the muffin-tinizing
• used in sub mtmesh
• planed : smeared shapes *
• KNOWN PROBLEM : Sometimes the voronoi construction fails.
• This usualy means that the coordinates are not accurate enought
• Try to change the weights by 0.001 or so and run again

@# KKRcodes: VORONOI KKRhost KKRimp @# KKRtags: geometry initialization input-output potential

• Program description and small help.
• This is a utility of the tb-kkr and impurity programs. The
• purpose to construct the potential files possibly shape
• functions and visualize the lattice using an external ray-tracer
• this version is using povray.
• As input the tb-kkr "inputcard" is used with some extra parameters
• In case of impurity calculations an extra file with the atomic
• positions is neaded.
• I describe some of the problems the program handles: *
• If you have no potentials just set the parameters you want
• and leave blanc space as potential file * *
• 1. ASA potentials for some lattice, start from potentials
• in the GENERAL MESH or start from scratch *
• i. Define the lattice in the inputcard
• ii. Put old potential as input and use ASA parameters in the
• inputcard
• The program calculates asa spheres, etc and produces the potential
• in the correct format to start the tb-kkr *
• 1. I nead FP for some lattice *
• i Define lattice and give parameters for full potential
• ii. Use some old potential or start from scratch
• iii. Define the "muffin-tin-ization" in case of shifting
• the atoms later. This must be given in a.u. for each atom
• The program calculates the first neighbours for each atom, makes
• a Voronoi construction (posible weights) and then constructs the
• shape functions. It sets the shape functions to the given mt-radius
• and continues by constructing the potentials in the obtrained
• radial mesh. *
• 1. Potentials for impurity calculation
• i. prepare "inputcard" for all parameters, and use the option
• "IMPURITY" make a file with the impurity atomic positions
• filename: "impurity.atoms"
• in the format given in subroutine 'readimpatoms_kkrflex' ! *
• The program creates two files : lattice.pov and voronoi.pov
• you nead to put the file "povray.ini" in your path and run
• povray with : povray +I lattice.pov
• Rasmol with connectivity info also avaliable 3.3.2002, protein
• database format
• visualize file: lattice.pdb *
• the camera positions etc are in the end of the files.
• help on povray : http://www.povray.org
• ver. 10.2000 *
• parameters due to change to do different things:
• bbox : data statement changes the bounding box
• for drawing atoms with povray all atoms
• in the box are written out in file lattive.pov
• npoi : data number of points for the shape function
• usualy set to 125 and can be changed
• dlt = 0.05 controls the accuracy of angular integration
• for producing the shape functions can be also changed
• nrad : number of points for the muffin-tinizing
• used in sub mtmesh
• planed : smeared shapes *
• KNOWN PROBLEM : Sometimes the voronoi construction fails.
• This usualy means that the coordinates are not accurate enought
• Try to change the weights by 0.001 or so and run again