Dear researchers,
I have defined blockbandline for my system as follow: BandLinesScale ReciprocalLatticeVectors %block BandLines 1 0.5 0.0 0.0 X 20 0.0 0.0 0.0 \Gamma 20 0.0 0.5 0.0 Y 1 0.5 0.5 0.0 L 25 0.0 0.0 0.0 \Gamma 20 0.0 0.0 0.5 Z 1 0.5 0.0 0.5 N 25 0.0 0.0 0.0 \Gamma 25 0.0 0.5 0.5 M 1 0.5 0.5 0.5 R 30 0.0 0.0 0.0 \Gamma %endblock BandLines WriteKbands true WriteBands true Its triclinic crystal parameters are: a=17.70 b=26.5 c=44 alpha=90 beta=90 gamma=122 Unitcell vectors will be changed during relaxation. I will be appreciate if let me know your opinion about its correctness. Best regards, Mina ________________________________ From: Mina Sedighi Sent: March 30, 2019 6:08:45 PM To: siesta-l@uam.es Subject: Re: Defining block for band structure Dear all, Could you please guide me how I can define "%block BandPoints" for a crystalline system with the following parameters: a=17.70 b=26.5 c=44 alpha=78.72 beta=101.79 gamma=122.33 Thank you for any help in advance. Best regards, Mina ________________________________ From: siesta-l-requ...@uam.es <siesta-l-requ...@uam.es> on behalf of Mina Sedighi <msedi...@uwaterloo.ca> Sent: March 28, 2019 8:54:48 PM To: siesta-l@uam.es Subject: [SIESTA-L] Defining block for band structure Dear all, I want to calculate band structure of my system after running simulation. I have not defined %block BandLines and %block BandPoints flags. I have just defined both WriteKbands and WriteBands "true". The program is still running and I do not have symbollabel.band file in my outputs. Does it need to %block BandLines and %block BandPoints be defined or .band file will be written after finishing the simulation like .EIG file? If it is required, How can I write it? My system is a combination of a crystal and a liquid with large number of atoms. Any advice will be appreciated. Regards, Mina
