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[求助]反铁磁计算问题请教！
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我做一个铁磁计算 INCAR： FM设置 ISPIN=2 MAGMOM=16*1 30*1 1*1 1*1 AFM设置 ISPIN=2 MAGMOM=16*1 30*1 1*1 1*-1 其中磁性原子被标记了正负号，其他原子没有标记正负号 可是AFM设置算出来的磁矩和FM设置相同 请问哪里有错误？ 我的可能没有磁性超晶胞设置，因为两个铁磁原子位置没有对称性相连。有人做过类似计算没有？ [ Last edited by wuli8 on 2009-6-21 at 22:30 ] |
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3楼2008-09-23 10:56:49
mermaid1128
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