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lxjuan

金虫 (小有名气)

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[交流] 【求助】VASP计算得到的极化率输出文件，怎样得到总的极化率

最近在对多铁性磁电材料进行计算，在平衡几何下得到G1,G2和G3如下：
G1
Expectation value term: ev
= (    0.00000,    0.00000,    0.00000 ) electrons Angst
Berry-Phase term: bp
= (    0.00000,    0.00000,    0.00000 ) electrons Angst
ionic term: ion
= ( -20.30054, -20.30054, -74.14378 ) electrons Angst
Expectation value term: ev
= (    0.00000,    0.00000,    0.00000 ) electrons Angst
Berry-Phase term: bp
= (    0.00000,    0.00000,    0.00000 ) electrons Angst
ionic term: ion
= ( -20.30054, -20.30054, -74.14378 ) electrons Angst
G2
Expectation value term: ev
= (    0.00000,    0.00000,    0.00000 ) electrons Angst
Berry-Phase term: bp
= (    0.00000,    0.00000,    0.00000 ) electrons Angst
ionic term: ion
= (    0.00000,    0.00000, 139.01958 ) electrons Angst
Expectation value term: ev
= (    0.00000,    0.00000,    0.00000 ) electrons Angst
Berry-Phase term: bp
= (    0.00000,    0.00000,    0.00000 ) electrons Angst
ionic term: ion
= (    0.00000,    0.00000, 139.01958 ) electrons Angst
G3
Expectation value term: ev
= (    0.00000,    0.00000,    0.00000 ) electrons Angst
Berry-Phase term: bp
= (    0.00000,    0.00000,    0.00001 ) electrons Angst
ionic term: ion
= (    0.00000,    0.00000, 139.01958 ) electrons Angst
Expectation value term: ev
= (    0.00000,    0.00000,    0.00000 ) electrons Angst
Berry-Phase term: bp
= (    0.00000,    0.00000, -0.00001 ) electrons Angst
ionic term: ion
= (    0.00000,    0.00000, 139.01958 ) electrons Angst

然后在一个方向上施加一个external strain, 几何驰豫后，比如得到G1,G2,G3
G1
Expectation value term: ev
= (    0.00000,    0.00000,    0.00000 ) electrons Angst
Berry-Phase term: bp
= (    0.00000,    0.00000,    0.00000 ) electrons Angst
ionic term: ion
= (    0.00000,    0.00000, 84.95641 ) electrons Angst
Expectation value term: ev
= (    0.00000,    0.00000,    0.00000 ) electrons Angst
Berry-Phase term: bp
= (    0.00000,    0.00000,    0.00000 ) electrons Angst
ionic term: ion
= (    0.00000,    0.00000, 84.95641 ) electrons Angst
G2
Expectation value term: ev
= (    0.00000,    0.00000,    0.00000 ) electrons Angst
Berry-Phase term: bp
= (    0.00000,    0.00000,    0.00000 ) electrons Angst
ionic term: ion
= (    0.00000,    0.00000, 84.95641 ) electrons Angst
Expectation value term: ev
= (    0.00000,    0.00000,    0.00000 ) electrons Angst
Berry-Phase term: bp
= (    0.00000,    0.00000,    0.00001 ) electrons Angst
ionic term: ion
= (    0.00000,    0.00000, 84.95641 ) electrons Angst
G3
Expectation value term: ev
= (    0.00000,    0.00000,    0.00000 ) electrons Angst
Berry-Phase term: bp
= (    0.00000,    0.00000,    0.00000 ) electrons Angst
ionic term: ion
= (    0.00000,    0.00000, 84.95641 ) electrons Angst
Expectation value term: ev
= (    0.00000,    0.00000,    0.00000 ) electrons Angst
Berry-Phase term: bp
= (    0.00000,    0.00000,    0.00001 ) electrons Angst
ionic term: ion
= (    0.00000,    0.00000, 84.95641 ) electrons Angst
我的问题是在两种情况下，怎样得到极化率的绝对值？希望大家提供宝贵意见。

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