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Tutorials of VASP

Friday, September 30, 2011. Http:/ abhiramn.blogspot.com/2010/06/latex-on-blogspot.html. Mathcal{E} mathrm{defect} = E mathrm{defect}- E mathrm{host} n mathrm{C} mu mathrm{C}-n mathrm{H} mu mathrm{H}, $. Wednesday, June 18, 2008. VASP是采用的Berry phase方法来计算半导体和绝缘体材料的Born有效电荷。这种方法的介绍可以参考VASP手册上提到的文献。如VASP手册上的介绍，在采用Berry phase方法来计算某个原子某个方向的Born有效电荷时，有两大步：. Bp (Berry phase项),. ISMEAR = 0; SIGMA = 0.002. 00 05 0.5. 05 00 0.5. 05 05 0.0. 0000 0.0000 0.0000. 0250 0.2500 0.2500. ISMEAR = 0; SIGMA = 0.002. 65288;注...

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Friday, September 30, 2011. Http:/ abhiramn.blogspot.com/2010/06/latex-on-blogspot.html. Mathcal{E} mathrm{defect} = E mathrm{defect}- E mathrm{host} n mathrm{C} mu mathrm{C}-n mathrm{H} mu mathrm{H}, $. Wednesday, June 18, 2008. VASP是采用的Berry phase方法来计算半导体和绝缘体材料的Born有效电荷。这种方法的介绍可以参考VASP手册上提到的文献。如VASP手册上的介绍，在采用Berry phase方法来计算某个原子某个方向的Born有效电荷时，有两大步：. Bp (Berry phase项),. ISMEAR = 0; SIGMA = 0.002. 00 05 0.5. 05 00 0.5. 05 05 0.0. 0000 0.0000 0.0000. 0250 0.2500 0.2500. ISMEAR = 0; SIGMA = 0.002. 65288;注...

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1 tutorials of vasp

2 math in blogspot

3 gamma$

4 posted by

5 valenhou

6 no comments

7 如何用vasp计算born有效电荷

8 最后从每一小步中的outcar文件中找出极化各个部分的贡献

9 ev 电子项

10 下面以计算alas的as原子的born有效电荷为例来介绍具体操作步骤

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tutorials of vasp,math in blogspot,gamma$,posted by,valenhou,no comments,如何用vasp计算born有效电荷,最后从每一小步中的outcar文件中找出极化各个部分的贡献,ev 电子项,下面以计算alas的as原子的born有效电荷为例来介绍具体操作步骤,1、计算alas平衡态时的极化：,i 自恰计算平衡态时的alas，主要的输入文件：,incar,system = alas,istart = 0,icharg = 2,kpoints

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Tutorials of VASP | vasptutorial.blogspot.com Reviews

https://vasptutorial.blogspot.com

Friday, September 30, 2011. Http:/ abhiramn.blogspot.com/2010/06/latex-on-blogspot.html. Mathcal{E} mathrm{defect} = E mathrm{defect}- E mathrm{host} n mathrm{C} mu mathrm{C}-n mathrm{H} mu mathrm{H}, $. Wednesday, June 18, 2008. VASP是采用的Berry phase方法来计算半导体和绝缘体材料的Born有效电荷。这种方法的介绍可以参考VASP手册上提到的文献。如VASP手册上的介绍，在采用Berry phase方法来计算某个原子某个方向的Born有效电荷时，有两大步：. Bp (Berry phase项),. ISMEAR = 0; SIGMA = 0.002. 00 05 0.5. 05 00 0.5. 05 05 0.0. 0000 0.0000 0.0000. 0250 0.2500 0.2500. ISMEAR = 0; SIGMA = 0.002. 65288;注...

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Tutorials of VASP: 如何用vasp计算Born有效电荷

http://vasptutorial.blogspot.com/2008/06/vaspborn.html

Wednesday, June 18, 2008. VASP是采用的Berry phase方法来计算半导体和绝缘体材料的Born有效电荷。这种方法的介绍可以参考VASP手册上提到的文献。如VASP手册上的介绍，在采用Berry phase方法来计算某个原子某个方向的Born有效电荷时，有两大步：. 1)计算离子未移动时(即平衡状态时)的极化(polarization); 2)手动移动所要计算的原子的位置，计算由原子偏离平衡态时的极化。每一大步中有包括了四个小步骤: i)自恰计算体系以得到收敛的电荷密度(CHG, CHGCAR文件)和波函数(WAVECAR); ii)计算G1方向上的电子极化; iii)计算G2方向上的电子极化; iv)计算G3方向上的电子极化。 Bp (Berry phase项),. Ion (离子项)，进行简单的数值加减计算，按差分方法计算得到Born有效电荷。对每类原子的各个方向按同样的步骤进行计算处理，在计算时可根据晶体的对称性，只需要计算Born有效电荷张量的某些分量即可。 ISMEAR = 0; SIGMA = 0.002. 00 05 0.5. 05 00 0.5.

2

Tutorials of VASP: September 2011

http://vasptutorial.blogspot.com/2011_09_01_archive.html

Friday, September 30, 2011. Http:/ abhiramn.blogspot.com/2010/06/latex-on-blogspot.html. Mathcal{E} mathrm{defect} = E mathrm{defect}- E mathrm{host} n mathrm{C} mu mathrm{C}-n mathrm{H} mu mathrm{H}, $. Subscribe to: Posts (Atom). View my complete profile. Ethereal template. Powered by Blogger.

3

Tutorials of VASP: June 2008

http://vasptutorial.blogspot.com/2008_06_01_archive.html

Wednesday, June 18, 2008. VASP是采用的Berry phase方法来计算半导体和绝缘体材料的Born有效电荷。这种方法的介绍可以参考VASP手册上提到的文献。如VASP手册上的介绍，在采用Berry phase方法来计算某个原子某个方向的Born有效电荷时，有两大步：. 1)计算离子未移动时(即平衡状态时)的极化(polarization); 2)手动移动所要计算的原子的位置，计算由原子偏离平衡态时的极化。每一大步中有包括了四个小步骤: i)自恰计算体系以得到收敛的电荷密度(CHG, CHGCAR文件)和波函数(WAVECAR); ii)计算G1方向上的电子极化; iii)计算G2方向上的电子极化; iv)计算G3方向上的电子极化。 Bp (Berry phase项),. Ion (离子项)，进行简单的数值加减计算，按差分方法计算得到Born有效电荷。对每类原子的各个方向按同样的步骤进行计算处理，在计算时可根据晶体的对称性，只需要计算Born有效电荷张量的某些分量即可。 ISMEAR = 0; SIGMA = 0.002. 00 05 0.5. 05 00 0.5.

4

Tutorials of VASP: Math in blogspot

http://vasptutorial.blogspot.com/2011/09/test.html

Friday, September 30, 2011. Http:/ abhiramn.blogspot.com/2010/06/latex-on-blogspot.html. Mathcal{E} mathrm{defect} = E mathrm{defect}- E mathrm{host} n mathrm{C} mu mathrm{C}-n mathrm{H} mu mathrm{H}, $. Subscribe to: Post Comments (Atom). View my complete profile. Ethereal template. Powered by Blogger.

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Tutorials of VASP

Friday, September 30, 2011. Http:/ abhiramn.blogspot.com/2010/06/latex-on-blogspot.html. Mathcal{E} mathrm{defect} = E mathrm{defect}- E mathrm{host} n mathrm{C} mu mathrm{C}-n mathrm{H} mu mathrm{H}, $. Wednesday, June 18, 2008. VASP是采用的Berry phase方法来计算半导体和绝缘体材料的Born有效电荷。这种方法的介绍可以参考VASP手册上提到的文献。如VASP手册上的介绍，在采用Berry phase方法来计算某个原子某个方向的Born有效电荷时，有两大步：. Bp (Berry phase项),. ISMEAR = 0; SIGMA = 0.002. 00 05 0.5. 05 00 0.5. 05 05 0.0. 0000 0.0000 0.0000. 0250 0.2500 0.2500. ISMEAR = 0; SIGMA = 0.002. 65288;注...

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