Dear CPMD community,
I'm a beginner of CPMD and trying to do a geometry optimization of
an armchair-type carbon nanotube with chiral vector of (5,5).
But the results were bizarre: 20-atom armchair ring in the unit cell
had broken into two parts. When I set TESR = 8, the bond angles of
armchir were `optimized' to around 100 degrees rather than the normal angle
of 120 degrees. Obviously, these results are all wrong.
Any useful suggestions would be greatly appreciated. I've included the
input file that I'm using below, in case I'm making a stupid mistake......
Best wishes,
Hiroshi Amawashi
------------------INPUT FILE
&CPMD
OPTIMIZE GEOMETRY XYZ
ODIIS
4
TSDC
SPLINE RANGE
5.0
BFGS
STRUCTURE BONDS ANGLES
MIRROR
HESSIAN UNIT
&END
&SYSTEM
SYMMETRY
6
ANGSTROM
CELL
10.0 1.0 0.2494153 0.0 0.0 0.0
CUTOFF
80.
TESR
8
POINT GROUP
AUTO
&END
&ATOMS
Carbon
C_MT_GIA_BLYP KLEIMANN-BYLANDER
LMAX=P LOC=P
20
3.4377467708 0.0000000000 0.0000000000
3.1405379470 1.3982575813 0.0000000000
2.7811955599 2.0206568530 1.2470765814
1.7188733854 2.9771760353 1.2470765814
1.0623221745 3.2694914677 -0.0000000000
-0.3593423871 3.4189144343 -0.0000000000
-1.0623221745 3.2694914677 1.2470765814
-2.3003015812 2.5547437240 1.2470765814
-2.7811955599 2.0206568530 -0.0000000000
-3.3626237558 0.7147477437 -0.0000000000
-3.4377467708 0.0000000000 1.2470765814
-3.1405379470 -1.3982575813 1.2470765814
-2.7811955599 -2.0206568530 -0.0000000000
-1.7188733854 -2.9771760353 -0.0000000000
-1.0623221745 -3.2694914677 1.2470765814
0.3593423871 -3.4189144343 1.2470765814
1.0623221745 -3.2694914677 -0.0000000000
2.3003015812 -2.5547437240 -0.0000000000
2.7811955599 -2.0206568530 1.2470765814
3.3626237558 -0.7147477437 1.2470765814
&END
&DFT
FUNCTIONAL BLYP
&END
---------------------End of INPUT FILE
----------------------------------------------------------------
Hiroshi Amawashi
University of Gifu
1-1 , yanagido , Gifu City, Gifu, Japan
E-mail: k3135005 at guedu.cc.gifu-u.ac.jp
----------------------------------------------------------------
----
Hiroshi Amawashi k3135005 at guedu.cc.gifu-u.ac.jp