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QE 赝势产生

已有 2011 次阅读 2016-6-28 10:26 |个人分类:QE|系统分类:科研笔记| pseudo, quantum-espresso

We can obtain the Pseudo-potential from QE homepage, of course, we can DIY

INPUT file  pp.in


&input

  title='C',

  zed=6,

  rel=1,

  config='[He] 2s2 2p2 3d-2',

  iswitch=3,

  dft='PBE'

/

&inputp

  lpaw=.true.,

  pseudotype=3,

  file_pseudopw='C.pbe-n-kjpaw_psl.0.1.UPF',

  author='Lorenzo Paulatto',

  lloc=2,

  which_augfun ='BESSEL',

  rmatch_augfun=1.1,

  nlcc=.true.,

  new_core_ps=.true.,

  rcore=0.8,

  tm=.true.

  lgipaw_reconstruction=.true.

  use_paw_as_gipaw=.true.

/

5

2S  1  0  2.00  0.00  1.00  1.30  0.0

2S  1  0  0.00  0.05  1.00  1.30  0.0

2P  2  1  2.00  0.00  1.00  1.45  0.0

2P  2  1  0.00  0.05  1.00  1.45  0.0

3D  3  2 -2.00  0.10  1.10  1.10  0.0



ld1.x < pp.in




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