Band structure problem
Posted: Thu Mar 15, 2007 1:52 pm
I am calculating band structure for CNT structure. I order to do this, I relaxed the structutre and sel-consistently obtained the charge density successfully. In an attempt to caculate the band energies using this optimized charge density along the tube axis with greater mesh, the following warning shows up. "stress and forces are not correct". I am using Vasp 4.6
Can any one help. my INCAR and KPOINTS are:
Symmetry line k-points
ymmetry line k-points
15
Line-mode
Cartessian
0 0.5 0 ! X
0 0 0 ! Gamma
0 0 0 ! Gamma
0 0.5 0 ! X
SYSTEM = CNT13-10 ATOMS
NWRITE = 2;
ISTART = 0;
LCHARG = .FALSE;
ICHARG = 11;
PREC = HIGH; NGX = 110; NGY = 30; NGZ = 110;
LREAL = AUTO
LSCALAPACK = T;
ALGO = V;
! IONIC RELAXATION
NSW = 0;
EDIFFG = -0.005;
IBRION = -1;
ISMEAR = 0; SIGMA = 0.1;
!ELECTRONIC RELAXATION
EDIFF = 0.00001;
Can any one help. my INCAR and KPOINTS are:
Symmetry line k-points
ymmetry line k-points
15
Line-mode
Cartessian
0 0.5 0 ! X
0 0 0 ! Gamma
0 0 0 ! Gamma
0 0.5 0 ! X
SYSTEM = CNT13-10 ATOMS
NWRITE = 2;
ISTART = 0;
LCHARG = .FALSE;
ICHARG = 11;
PREC = HIGH; NGX = 110; NGY = 30; NGZ = 110;
LREAL = AUTO
LSCALAPACK = T;
ALGO = V;
! IONIC RELAXATION
NSW = 0;
EDIFFG = -0.005;
IBRION = -1;
ISMEAR = 0; SIGMA = 0.1;
!ELECTRONIC RELAXATION
EDIFF = 0.00001;