输入文件如下
occopt 1
nsppol 2
spinat
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 1.5
0.0 0.0 1.5
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
toldfe 1.0d-10
iscf 5
diemac 8.0
prtdos 2
acell 5.4858 5.4858 7.7518 Angstroms
angdeg 90 90 90
spgroup 83
natrd 9
brvltt -1
ntypat 4
znucl
natom 20
typat 1 2 2 3 3 4 4 4 4
xred
0.00000 0.50000 0.25000
0.00000 0.00000 0.00000
0.50000 0.50000 0.50000
0.50000 0.50000 0.00000
0.00000 0.00000 0.50000
0.00000 0.00000 0.25040
0.25700 0.24290 0.00000
0.24290 0.25700 0.50000
0.50000 0.50000 0.24960
nband 60
ecut 72
ecutsm 0.5
kptopt 1
ngkpt 6 6 4
nshiftk 1
shiftk 0.5 0.5 0.5
nstep 400
然而得到的结果
Total charge density [el/Bohr^3]
, Maximum= 9.9364E-01 at reduced coord. 0.3125 0.8125 0.5250
, Minimum= 8.8712E-06 at reduced coord. 0.5000 0.0000 0.2500
Spin up density [el/Bohr^3]
, Maximum= 5.2799E-01 at reduced coord. 0.4875 0.5625 0.9667
, Minimum= 4.4354E-06 at reduced coord. 0.5000 0.0000 0.2500
Spin down density [el/Bohr^3]
, Maximum= 5.2799E-01 at reduced coord. 0.9375 0.9875 0.5333
, Minimum= 4.4358E-06 at reduced coord. 0.5000 0.0000 0.2500
Magnetization (spin up - spin down) [el/Bohr^3]
, Maximum= 5.1055E-01 at reduced coord. 0.4875 0.5625 0.9667
, Minimum= -5.1055E-01 at reduced coord. 0.0625 0.0125 0.4667
Relative magnetization (=zeta, between -1 and 1)
, Maximum= 9.3606E-01 at reduced coord. 0.4875 0.5625 0.9667
, Minimum= -9.3606E-01 at reduced coord. 0.0625 0.0125 0.4667
体系的DOS自旋上和自旋下的电子密度基本一样
用的是FHI的GGA赝势,IXC=11
请问这是为什么呢?很奇怪呀,之前用LDA赝势abinit计算磁性把绝缘体计算成金属
还想问一下,ABINIT的PAW方法能否计算介电极化呢?
谢谢 |