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天罡寒星

木虫 (著名写手)

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注册: 2012-10-25
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[交流] HSE06自洽计算出错，求指点已有2人参与

在超算中心计算，采用HSE06进行静态自洽计算，提示服务器拒绝此任务，求问题所在及解决办法，谢谢。INCAR和KPOINTS设置如下：
SYSTEM  = perovskite
ENCUT = 500
ISTART  = 1
ICHARG  = 2
IBRION  = -1
NSW  = 0
LHFCALC = .TRUE.
HFSCREEN = 0.2
ALGO = D
TIME = 0.4
ENCUTFOCK = 0
PRECFOCK = L
AEXX = 0.25
LUSE_VDW = .TRUE.
AGGAC = 0.000
GGA = RE
ISPIN = 2
ISMEAR  = 0
SIGMA = 0.05
EDIFF = 1E-5
EDIFFG  = 1E-4
PREC = A
NPAR = 10

Automatic generation
0
G
4    4 4
0.0  0.0  0.0

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!!! <----    |
|                                                                            |
-----------------------------------------------------------------------------

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