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黑暗游侠

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专业: 凝聚态物性 II ：电子结构

[求助] HSE06杂化泛函计算，NPAR设置，无论怎么设置都报错已有3人参与

报错如下：
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.

看了网上说设置成N的平方根，比如用16个核，我设置NPAR=4，可是还是报错。最后索性就设置成核数16，内存又不足。请问到底该怎样设置？

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1楼 2014-08-30 12:27:26

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天罡寒星

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错误提示：-----------------------------------------------------------------------------
|                                                                            |
|    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    ###    ###    ###    |
|                                                                            |
|    ENCUTFOCK is no longer supported!                                     |
|  Use PRECFOCK to select the mode for HF type calculations                |
|    PRECFOCK= L low    (coarse grid for HF, normal augmentation charge) |
|    PRECFOCK= M medium  (normal grid for HF, normal augmentation charge) |
|    PRECFOCK= F fast (coarse grid for HF, soft augmentation charge)    |
|    PRECFOCK= N normal  (PREC=N grid for HF, soft augmentation charge)    |
|    PRECFOCK= A accurate (PREC=A grid for HF, soft augmentation charge) |
|                                                                            |
| L  is equivalent to ENCUTFOCK=0 in vasp.5.2.2                            |
| M  is equivalent to vasp.5.2.2 if ENCUTFOCK is not set                   |
| M&L cause significant noise in the forces and are no longer recommended    |
|                                                                            |
| N  is recommended for routine calculations, little noise to be expected    |
| A  accurate is now recommended for very accurate calculations             |
| F  fast is now recommended for quick calculations (even phonons often ok) |
| (speedup between 2 and 4)                                              |
|                                                                            |
|    ---->  I REFUSE TO CONTINUE WITH THIS SICK JOB ..., BYE!!! <----    |
|                                                                            |
-----------------------------------------------------------------------------
楼主能帮我看一下这是什么错误吗？怎么解决？谢谢了