24小时热门版块排行榜

返回列表

greatqi

木虫 (正式写手)

应助: 0 (幼儿园)
金币: 3009.3
帖子: 629
在线: 346.1小时
虫号: 137708
注册: 2005-12-17
性别: GG
专业: 理论和计算化学

[求助] 求助band计算。已有1人参与

计算Bi的能带出现以下问题：
maximum and minimum number of plane-waves per node :    314 294

maximum number of plane-waves:    314
maximal index in each direction:
IXMAX=  6 IYMAX=  4 IZMAX=  4
IXMIN= -4 IYMIN= -6 IZMIN= -6

WARNING: aliasing errors must be expected set NGX to  22 to avoid them
WARNING: aliasing errors must be expected set NGY to  22 to avoid them
WARNING: aliasing errors must be expected set NGZ to  22 to avoid them
aliasing errors are usually negligible using standard VASP settings
and one can safely disregard these warnings

serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)

total amount of memory used by VASP on root node  43466. kBytes
========================================================================

base    : 30000. kBytes
nonl-proj :    2295. kBytes
fftplans  :    800. kBytes
grid    :    1216. kBytes
one-center:    16. kBytes
wavefun :    9139. kBytes

initial charge density was supplied:

到这里就不计算了。我是在这之前提供了WAVECAR、CHGCAR，我搜索了其它一些相关帖子。还有就是改变NGX、NGY、NGZ，但是都无法改变。内存不够（但我的原子也比较少）。还请各位多多指导。

SYSTEM = Bi
ICHARG= 11 # charge read file
ISTART=1
ENCUT = 150
ISMEAR = 1
SIGMA = 0.2
LORBIT = 11
NGX=22
NGY=22
NGZ=22
LAECHG=.TRUE.

回复此楼