Topics

1

General Questions and Answers / fundamental question

« on: December 16, 2009, 10:03 »

Hi,everyone
I have three questions:
the difference of the first Transmission and the second,and the two value of the wavevector
these are seven datas corresponding to above six,what is the meaning of other.
I want to draw the relation of Transmission coefficient and Number of k-points,which datas I should chose?
thank you.

# Transmission Spectrum:: Conductance: 0.226882 uS
# K-Point Resolved spectra
# Energy (eV)     Transmission   DOS     PDOS    Transmission Eigenvalues
# ----------------------------------------------------------------
# WaveVector : -0.550648 -0.550648 0 1/Bohr
# Spin       : Up
# ----------------------------------------------------------------
   0.00000    0.000002      61.782      61.782    0.000002 6.32e-16 7.63e-20
# ----------------------------------------------------------------
# WaveVector : -0.492685 -0.550648 0 1/Bohr
# Spin       : Up
# ----------------------------------------------------------------
   0.00000    0.000007      97.426      97.426    0.000007 7.99e-16 8.79e-21
# ----------------------------------------------------------------
# WaveVector : -0.434722 -0.550648 0 1/Bohr
# Spin       : Up
# ----------------------------------------------------------------
   0.00000    0.000016      109.92      109.92    0.000016 2.58e-15 2.44e-21
# ----------------------------------------------------------------
# WaveVector : -0.376759 -0.550648 0 1/Bohr
# Spin       : Up
# ----------------------------------------------------------------
   0.00000    0.000030      129.67      129.67    0.000030 3.82e-13 1.06e-20
# ----------------------------------------------------------------
...........

2

General Questions and Answers / the meaning of li4h2

« on: December 9, 2009, 08:28 »

hi,everyone.
when estimateing the Li-H bond length,they do this by relaxing a Li4h2 cluster in the manual.
is it a universal method?what is the meaning?
thanks.

3

Installation and License Questions / the problem of installing atk

« on: November 20, 2009, 10:13 »

hi, everyone.
I want to install atk and vnl,but I don't know how to find the licenses after reading the installation instructions.
 
thanks for your help.

p.s:in the following situation, i don't know what to do:
setting environment for using ATK 2008.10.0
c:\program files\quantumwise\atk 2008.10\bin>