24小时热门版块排行榜

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

zyqh

铁杆木虫 (著名写手)

应助: 33 (小学生)
金币: 6649.8
散金: 1454
红花: 22
帖子: 2365
在线: 593.4小时
虫号: 2762045
注册: 2013-10-29
性别: GG
专业: 凝聚态物性 II ：电子结构

[求助] HSE06做自洽时遇到了问题，求助各位大虾已有1人参与

按照手册上，先结构优化——DFT自洽——HSE自洽——能带计算
   前两部都没问题：HSE自洽时报错了

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.

于是我按要求把NPAR=4(我在长沙超算上用4 节点算的）
我的INCARSYSTEM = CH3NH3GeCl3
ISTART = 1
ICHARG = 2
EDIFF = 0.00001
EDIFFG = -0.001
ENCUT = 400
LREAL = .FALSE.
LWAVE = .TRUE.
LCHARG = .TRUE.
NELM = 200
NSW = 0
IBRION = -1
LMAXMIX = 4
ISMEAR = 0
SIGMA = 0.1
NSIM = 4
IALGO = 48
ISYM = 0
LHFCALC = .TRUE.
HFSCREEN = 0.2
ALGO = Damped
TIME = 0.4
PRECFOCK= L
AEXX = 0.25
POTIM =0.1
LREAL =Auto
NPAR=4
加上NPAR=4（节点），再运行，又有如下的错误：
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 !!!          |
|                                                                            |
|    For optimal performance we recommend that you set                   |
|       NPAR = 4 - approx SQRT( number of cores)                            |
|    (number of cores/NPAR must be integer)                               |
|    This setting will greatly improve the performance of VASP for DFT.    |
|    The default NPAR=number of cores might be grossly inefficient       |
|    on modern multi-core architectures or massively parallel machines.    |
|    Do your own testing.                                                 |
|    Unfortunately you need to use the default for hybrid, GW and RPA    |
|    calculations.
提示把 NPAR = 核数
但是当我设置为 = 核数时，运行后，又回到了第一个错误，提示设置为节点数

回复此楼