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

xsw841020

铜虫 (初入文坛)

应助: 0 (幼儿园)
金币: 202.5
帖子: 17
在线: 15.3小时
虫号: 1003574

[交流] 【求助】nband和occ 设置

ixc 7
nsppol 2
nbanddsto -1

# Crystalline aluminum : optimization of the lattice parameter
# at fixed number of k points and broadening.

#Definition of occupation numbers
occopt 2
nband 3 3 3 3 3 3 3 3
occ 1 1 0 1 1 0 1 1 0 1 1 0 1 0 0 1 0 0 1 0 0 1 0 0
tsmear 0.05

#Definition of the unit cell
acell 3*7.60          # This is equivalent to 7.60 7.60 7.60
rprim  0.0  0.5  0.5 # FCC primitive vectors (to be scaled by acell)
   0.5  0.0  0.5
   0.5  0.5  0.0

#Optimization of the lattice parameters
#optcell 1
#ionmov  3
ntime  10
dilatmx 1.05
#ecutsm  0.5

#Definition of the atom types
ntype 1          # There is only one type of atom
zatnum 13       # The keyword "zatnum" refers to the atomic number of the
               # possible type(s) of atom. The pseudopotential(s)
               # mentioned in the "files" file must correspond
               # to the type(s) of atom. Here, the only type is Aluminum


#Definition of the atoms
natom 1          # There is only one atom per cell
type 1          # This atom is of type 1, that is, Aluminum
xred             # This keyword indicate that the location of the atoms
               # will follow, one triplet of number for each atom
0.0  0.0  0.0    # Triplet giving the REDUCED coordinate of atom 1.

#Definition of the planewave basis set
ecut  6.0       # Maximal kinetic energy cut-off, in Hartree

#Definition of the k-point grid
kptopt 2       # Option for the automatic generation of k points, taking
               # into account the symmetry
ngkpt 2 2 2    # This is a 2x2x2 FCC grid, based on the primitive vectors
nshiftk 1       # of the reciprocal space. For a FCC real space lattice,
               # like the present one, it actually corresponds to the
               # so-called 4x4x4 Monkhorst-Pack grid, if the following shifts
               # are used :
shiftk 0.5 0.5 0.5
#    0.5 0.0 0.0
#    0.0 0.5 0.0
#    0.0 0.0 0.5

#Definition of the SCF procedure
nstep 10       # Maximal number of SCF cycles
toldfe 1.0d-6    # Will stop when, twice in a row, the difference
               # between two consecutive evaluations of total energy
               # differ by less than toldfe (in Hartree)
新手  我就想问下怎么得出 nband 和 occ 是这些呐  我看 tutorial 关于这怎么觉的不一样呐

回复此楼

» 猜你喜欢

博士延得我，科研能力直往上蹿已经有9人回复
遇见不省心的家人很难过已经有23人回复
天津大学招2026.09的博士生，欢迎大家推荐交流（博导是本人）已经有6人回复
AI 太可怕了，写基金时，提出想法，直接生成的文字比自己想得深远，还有科学性已经有6人回复
有院领导为了换新车，用横向课题经费买了俩车已经有9人回复
酰胺脱乙酰基已经有13人回复
同年申请2项不同项目，第1个项目里不写第2个项目的信息，可以吗已经有4人回复
有时候真觉得大城市人没有县城人甚至个体户幸福已经有10人回复

» 本主题相关价值贴推荐，对您同样有帮助:

» 抢金币啦！回帖就可以得到:

查看全部散金贴

1楼 2010-12-23 20:42:45

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

mazuju028

木虫 (正式写手)

★ ★
gzqdyouxia(金币+2):谢谢指点 2010-12-24 11:03:07

你这个例子中的nband,ocd的形式是由occopt=2决定的，当occopt=2时，表示可以标定每个k点对应的带数（nband）,还可以标定每个能级上电子占据数（occ）。
所以你的nband 3 3 3 3 3 3 3 3,表示的是4个K点，每个K点都有自旋向上和向下电子，且占据三个能级。
occ 1 1 0 1 1 0 1 1 0 1 1 0 1 0 0 1 0 0 1 0 0 1 0 0 表示4个K点上，自旋向上电子排布为1 1 0，自旋向下电子排布为1 0 0.