[SIESTA-L] semicore state meaning

2009-07-13 Thread daijianhong001
Dear all, Some pseudopotential includes semicore state.I wonder what is the meaning of semicore state and which element includes semicore state? Best wishes! Dai

[SIESTA-L] The meaning of semicore state

2009-07-13 Thread shihitwh
Dear all, Some pseudopotential includes semicore state.I wonder what is the meaning of semicore state and which element includes semicore state? Best wishes! Shi 2009.7.13 200万种商品,最低价格,疯狂诱惑你 200万种商品,最低价格,疯狂诱惑你

Re: [SIESTA-L] semicore state meaning

2009-07-13 Thread Scott Beckman
There is a tutorial at the Opium pseudopotential generation project, see link below. Although you might not want to take the time to fiddle with the software, the tutorial does a good job explaining the different modifications that can be made to norm-conserving pseudopotentials.

[SIESTA-L] Crystalline phonon Calculations

2009-07-13 Thread John Appleton
Dear Users, Can someone kindly explain the physical reason why in phonon calculations for crystals only a single atom is displaced and only the displacement along a single coordinate direction is considered (e.g. +x and -x only)? Thank you.