Messages

106

General Questions and Answers / How to improve the accuracy of the results?

« on: February 20, 2009, 09:45 »

Hi ,everyone! I have a question about the accuracy of the results. I have calculate the transimission spectrum, but the coefficients are all zero. The results are 0.0000. If I want to the results are more accuracy as:0.000000000 etc, I want to know if it is possible. And what should I do in order to obtain more accuracy? Thanks in advance!

107

General Questions and Answers / Re: boundary conditions

« on: February 20, 2009, 07:45 »

Thanks very much, Anders blom. Now, I have another question, if I want to calcualate the DOS with applied voltage six. How should I set the voltage in the two electrodes.  0 left electrode and 6 right electrode; 6 left electrode and 0 right electrode; -3 left electrode and 3 right electrode; 3 left electrode and -3 right electrode. In my opinion, it should be work equally. Does the four methods have any difference ?

108

General Questions and Answers / Re: the transimission spectrum in a two probe system

« on: February 19, 2009, 03:53 »

Hi,Nordland, Attached is the liznoliclusterwur72(1V) script and results. I think this may be useful ! Is there something inappropriate ?
Thank you!

109

General Questions and Answers / Re: boundary conditions

« on: February 19, 2009, 02:51 »

    hi,Ander blom.I have performed I-V calculations of a li-znonanowire-li system and submitted a paper. The reviewer's technical questions are as follow:" Do the authors perform a self-consistent I-V calculation ? This should be stated in the manuscript. if yes, then what are the bondary conditions chosen when solving poisson equation?".
   what is the real mean of the reviewer? How should I answer the question? Thanks !

110

General Questions and Answers / Re: boundary conditions

« on: February 18, 2009, 14:17 »

hi,Anders Blom,thanks a lot. Prhhaps I not make myself to be undersand. The question is that " if I have performed a self-consistent  I-V calculations, what are the bondary conditions chosen when solving poisson equation?".
how should I answer the question? Does it equal to how I determined the distance between the electrodes and insert nanowires along z directions? Thanks in advance!

111

General Questions and Answers / Re: the transimission spectrum in a two probe system

« on: February 18, 2009, 12:45 »

Attached geometry structures have been optimized. Distance between the electrodes and zno nanowire was determined by calculating the total energy to min.

112

General Questions and Answers / boundary conditions

« on: February 18, 2009, 10:51 »

Hellow,everyone!
      Can anyone tell me How boundary conditions should be choosing when solving poisson equation to perform a self-consistent calculation in a two probe system?
      Thank you !

113

General Questions and Answers / the transimission spectrum in a two probe system

« on: February 18, 2009, 10:34 »

Hi, everyone!
     I want to calculate the transimission spectrum for a li-zno-li two probe system. But all of the coefficients are zero when I set 200 energies and the points from -12 to 12 !! when I set the energies 5000 and points from -100-200, some results is not zero appear in the area 150-200 points, but it was very small.
     The parameters for the method menu are as follows:szp,2x2x50 for brillouin zone,mesh cut off 100Ry,LDA.PZ, Tolerance 1e-004,100 points and 100Ry cut off for the two center integral. Is there anything wrong?
     Can anyone give me some suggestions on " how should I set the parameters in order to get the right transimission spectrum?".
       Thanks very much！