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Quantum-espresso 入门 [1]

已有 12110 次阅读 2018-3-22 11:31 |个人分类:科研笔记|系统分类:科研笔记

  • Quantum-espresso类似于vasp,计算材料性质同样可以分为以下几步:

    (1)优化(relax和vc-relax)-获得能量最低构型;

    (2)自洽(scf)-获得体系基态电荷密度+波函数+构型能量;

    (3)非自洽(nscf)-固定K点及利用基态电荷密度,获得DOS;

    (4)性质计算;

  The format of namelist and input_card as input files under PWscf calculations:

   There are three mandatory namelist in PWscf. 

          &CONTROL &SYSTEM &ELECTRONS;

    There are additional naelists in PWscf that must be specified under certain circumstances.  

      (1) &IONS: needed when Atoms move! (relax and MD)

      (2) &CELL:needed when CELL move! (vc-relax and vc-MD)

    There are three mandatory input_cards in PWscf:

       ATOMIC_SPECIES: ATOMIC_POSITIONS: K_POINTS;

    there are additional input_cards in PWscf that must be specifed only under certain circumstances.

      (1) CELL_PARAMETERS  (only for ibrav=0 in &SYSTEM)

      (2) OCCUPATIONS      (only for occupations='fixed' &ELECTRONS)

      (3) CLIMBING_IMAGES  (only for NEB calculations)

      (4) CONSTRAINTS      (only for constrained dynamics)

      (5) COUECTVE_VARS    (only for metadynamics)



https://blog.sciencenet.cn/blog-3365932-1105155.html

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