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computing band structure


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  • From: effortbin@yahoo.com.cn
  • To: forum@abinit.org
  • Subject: computing band structure
  • Date: Thu, 22 Jun 2006 04:46:39 +0200

Hello,
I am trying to calculate the band structure, but I obtained some warning
messages:
vtowfk: WARNING - Wavefunctions not converged for nnsclo,ikpt= 200 1
max resid= 1.69665E-11

scprqt: WARNING -
nstep= 200 was not enough non-SCF iterations to converge;
maximum residual= 1.697E-11 exceeds tolwfr= 1.000E-18
I have checked documentation and FAQ for this problem, but I do not solve
this problem yet. In addition I have done the convergence in ecut, I would
like to know if can change the value of ecut when I am computing the band
structure.
Here is my input files:
ndtset 2
kptopt1 1
nshiftk1 1
shiftk1 0.0 0.0 0.5
ngkpt1 4 4 4
prtden1 1
toldfe1 1.0d-10
iscf2 -2
getden2 -1
kptopt2 -8
nband2 50 #40
ndivk2 16 20 16 12 16 16 20 #16 12 18 18 18 10
kptbounds2 0.0 0.0 0.0 #0.0 0.0 0.5 #0.5 0.25 0.75 #W
0.0 0.0 0.5 #0.0 0.0 0.0 #0.5 0.0 0.0 # L point
-0.333 0.667 0.5 #0.5 0.0 0.0
-0.333 0.667 0.0 #0.5 0.25 0.75 #0.0 0.0 0.0 # Gamma
point
0.0 0.0 0.0 #0.5 0.5 0.0 #0.0 0.5 0.5 # X point
0.0 0.5 0.0 #0.5 0.5 0.5 #0.5 0.25 0.75 #W
0.0 0.5 0.5 #0.0 0.0 0.0 #0.0 0.0 0.0 # Gamma
point in another cell.
-0.333 0.667 0.5
tolwfr2 1.0d-18
enunit2 1
prteig2 1
ecut 36.0
pawecutdg 52.0
acell 14.440 14.440 8.393
angdeg 90.000 90.000 120.000
znucl 57 17
natom 8
ntypat 2
typat 1 1 2 2 2 2 2 2
xred 1/3 2/3 1/4
-1/3 -2/3 -1/4
0.39104 0.30586 0.25
-0.39104 -0.30586 -0.25
-0.30586 0.08518 0.25
0.30586 -0.08518 -0.25
-0.08518 -0.39104 0.25
0.08518 0.39104 -0.25
nstep 300
diemac 2.0
Your kind help and suggestions are greatly appreciated!
bin





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