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how are some basic quanlity definated by Abinit?


Chronological Thread 
  • From: hygrogen@hotmail.com
  • To: forum@abinit.org
  • Subject: how are some basic quanlity definated by Abinit?
  • Date: Thu, 4 Dec 2003 15:47:10 +0100

Abinitiors:
hi, I am a new beginner of Abinit.
I feel confused in some basic definations as following:
1) etotal is definated as the ration of energy to a reduced cell, or a single
atom, or cell volume? If it is the first, how to calculate the single atom
energy in a cell consisting of A kind and B kind atoms?
2) about K- point sampling:
when I set up a supercell in a fcc Al, the basic vectors of supercell are
1/2[1 0 -1] 1/2[0 1 -1] [1 1 1]
in fact this crystal structure is the same as f.c.c., but the etotal by
this slab is different from the result by f.c.c at the 0.0x Ha!
my ecut is 6.0 as the tutorial 4.3,
what cause this difference? how to solve this question?

thank you

ps. I suggest the Tutorial should give a defination list which will ease the
beginner's learning. however, wish high level users can guide me a bit!



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