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lascqy

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[交流] hybrid functional calculations 能计算PDOS么？

请教一下有用杂化泛函计算PDOS的么？
我在计算时遇到这样一个问题
如果不设置NPARA，则会得到

-----------------------------------------------------------------------------
|                                                                            |
|          W W AA RRRRR N N  II  N N GGGG !!!          |
|          W W A  A R R  NN N  II  NN N  G G  !!!          |
|          W W  A A  R R  N N  N  II  N N  N  G    !!!          |
|          W WW W  AAAAAA  RRRRR N  N N  II  N  N N  G  GGG !          |
|          WW  WW  A A  R R N NN  II  N NN  G G             |
|          W W  A A  R R  N N  II  N N GGGG !!!          |
|                                                                            |
|    The partial DOS and the PROCAR file are not evaluated for NPAR/=1    |
|    please rerun with NPAR=1                                              |
|                                                                            |
-----------------------------------------------------------------------------
如果设置NPARA=1，则得到
-----------------------------------------------------------------------------
|                                                                            |
|    EEEEEEE  RRRRRR RRRRRR OOOOOOO  RRRRRR    ###    ###    ###    |
|    E       R    R  R    R  O    O  R    R    ###    ###    ###    |
|    E       R    R  R    R  O    O  R    R    ###    ###    ###    |
|    EEEEE RRRRRR RRRRRR O    O  RRRRRR    #    #    #    |
|    E       R R R R O    O  R R                            |
|    E       R R R R O    O  R R    ###    ###    ###    |
|    EEEEEEE  R    R  R    R  OOOOOOO  R    R    ###    ###    ###    |
|                                                                            |
|    HF is only implemented for NPAR=number of nodes.                      |
|    Otherwise communication between nodes would be required during the    |
|    calculation of the exchange potential, which would be utterly slow. |
|                                                                            |
|    ---->  I REFUSE TO CONTINUE WITH THIS SICK JOB ..., BYE!!! <----    |
|                                                                            |
-----------------------------------------------------------------------------
如此看来杂化泛函是不能计算PDOS的么。。。

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