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cj4566

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[求助] 氧化锌吸附染料的pwscf计算

我在对氧化锌吸附体系（8*8*6超晶格吸附染料）进行relax计算的时候，输出文件卡在开头一直没变，大家看看是什么问题啊，谢谢了。
输出文件结尾：不知道charge为什么会是负的。
   number of k points=    1
                     cart. coord. in units 2pi/alat
      k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000

   Dense  grid: 17475363 G-vectors    FFT dimensions: ( 250, 250, 640)

   Smooth grid:  4421473 G-vectors    FFT dimensions: ( 160, 160, 400)

   Largest allocated arrays    est. size (Mb)    dimensions
      Kohn-Sham Wavefunctions    706.11 Mb    ( 8648, 5351)
      NL pseudopotentials       2054.32 Mb    ( 8648,15568)
      Each V/rho on FFT grid       9.54 Mb    ( 625000)
      Each G-vector array          2.08 Mb    ( 273054)
      G-vector shells                0.96 Mb    ( 125618)
   Largest temporary arrays    est. size (Mb)    dimensions
      Auxiliary wavefunctions    2824.43 Mb    ( 8648,21404)
      Each subspace H/S matrix    279.52 Mb    (4280,4280)
      Each matrix 1271.12 Mb    (  15568, 5351)
      Arrays for rho mixing       76.29 Mb    ( 625000, 8)

   Initial potential from superposition of free atoms
   Check: negative starting charge= -0.562288

   starting charge **********, renormalised to **********

   negative rho (up, down):  0.562E+00 0.000E+00
   Starting wfc are 6080 randomized atomic wfcs

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