Dear all,
I try to calculate the work function of CNT. I follow all steps in the?work
function example and no error in the calculation steps. I compare my result
with?some papers and I see my results is smaller?and the?dependence of work
function?in diameter is inverted. My results is 4.2, 3.8, 3.6 eV for (4,4),
(5,5) and (6,6) tube. It looks strange.
?
This?is my?input file:
input_pw
&CONTROL
????? calculation = 'scf',
????? prefix='CNT0404',
????? restart_mode = 'restart',
????? pseudo_dir ='./',
????? outdir='./'
????? tstress = .true. ,
????? tprnfor = .true. ,
????? nstep =? 100? ,
????? etot_conv_thr = 1.0E-4 ,
????? forc_conv_thr = 1.0D-3 ,
????? dt = 20 ,
/
&SYSTEM
????? ibrav= 0,? celldm(1) = 47.259, nat = 16, ntyp = 1, nspin=1,
????? ecutwfc =35, ecutrho = 210, occupations='smearing', degauss=0.0001,
????? starting_magnetization(1) = 0.0,
????? starting_magnetization(2) = 0.3,
????? starting_magnetization(3) = 0.5???
/
&ELECTRONS
??? startingwfc = 'atomic'
??? mixing_mode = 'plain'
??? mixing_beta = 0.6
??? conv_thr = 1.0e-6
??? electron_maxstep= 150
/
&IONS
??? upscale = 15
/
&CELL
?? cell_dynamics = 'bfgs' ,
?? press = 0.00 ,
?? wmass =? 0.00150000? ,
/
ATOMIC_SPECIES
?C? 12.011? C.pbe-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
C??? 6.553412225?? 2.494247153?? 0.724930481
C??? 6.384209537?? 3.189335516?? 1.955034374
C??? 4.921037485?? 4.725404700?? 0.724938769
C??? 5.532498571?? 4.353613294?? 1.955042803
C??? 1.264191320?? 3.317569203?? 0.724981489
C??? 3.495616015?? 4.948134701?? 0.724939100
C??? 2.800526187?? 4.779818582?? 1.955052266
C??? 1.043153150?? 1.891599899?? 0.724952105
C??? 1.212815843?? 1.196984732?? 1.955055225
C??? 1.636733754?? 3.927573140?? 1.955082857
C??? 2.673787862? -0.341212987?? 0.724950680
C??? 2.063329729?? 0.030888435?? 1.955053025
C??? 6.331514885?? 1.068488114?? 0.724935334
C??? 4.099852762? -0.563295810?? 0.724948544
C??? 4.794456495? -0.394248320?? 1.955057038
C??? 5.959864180?? 0.457099648?? 1.955045909
K_POINTS {automatic}
1 1 9 0 0 0
CELL_PARAMETERS
?1.0?? 0.0?? 0.0
?0.0?? 1.0?? 0.0
?0.0?? 0.0?? 0.09838
input_pp
&inputPP
?prefix='CNT0404'
? outdir='./'
? plot_num= 1
? filplot='CNT0404'
/
&plot
? iflag=3,
? output_format=3
? fileout='CNT0404.total.potential.xsf'
/
input_average
1??????
CNT0404
1?
500?
1?
2
Could you please give me some sugestions to adjust the calculations?
What?factors should I change??
I great appreciate for your help.
Best regards,-----------------------------------------------
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746, Korea
Email: mambom1902 at yahoo.com
