subject:"\[SIESTA\-L\] About Atomic Forces."

Re: [SIESTA-L] About Atomic Forces.

2006-11-21 Thread Andrei Postnikov

On Tue, 21 Nov 2006, SuiYang wrote: | Dear SIESTA users: | I have used SIESTA to study the property of FePt systems.Here I have a question about the atomic forces SIESTA calculated: | When I am calculating the FePt unit cell(including 4 atoms) with its lattice constant around 4 ang.The

Re: [SIESTA-L] About Atomic Forces.

2006-11-21 Thread Riccardo Rurali

Dear SuiYang, I have used SIESTA to study the property of FePt systems.Here I have a question about the atomic forces SIESTA calculated: When I am calculating the FePt unit cell(including 4 atoms) with its lattice constant around 4 ang.The corresponding atomic forces are around 0.02

[SIESTA-L] About Atomic Forces.

2006-11-21 Thread SuiYang

Dear SIESTA users: I have used SIESTA to study the property of FePt systems.Here I have a question about the atomic forces SIESTA calculated: When I am calculating the FePt unit cell(including 4 atoms) with its lattice constant around 4 ang.The corresponding atomic forces are around 0.02