Topics

1

Installation and License Questions / Failed to run VNL

« on: May 12, 2010, 08:50 »

hi,
I have a x86_64 version archlinux installed,and I have downloaded the x86_64 version of VNL. After extract the package,and run using "./vnl" in the bin directory. It gives me "No such file or directory"! What's wrong?

2

General Questions and Answers / Very werid problem!

« on: May 10, 2010, 08:40 »

Hi all. I encountered the problem when I was doing some calculations on two probe system of graphene.Then to be simple,I take an experiment on Lih2Li system.Below is the description of the problem:
There are two scripts in the attachment which are copyed from the ATK manual , the ONLY difference between them is in the "unit_cell"(I reverse the order of A and B vertor). Since  it's symmetrical between A and B,I don't think it'll make any difference. But the results differs by a mile!
For lih2li-setup-1.py : the current is 1.57e-05
For lih2li-setup-2.py : the current is 1.69e-12
Well ,How to explain ?

bwt: ATK 2008.02.0 Linux-i686 build 13600 2008-03-03

3

General Questions and Answers / What does this error mean?

« on: March 15, 2010, 14:25 »

Hello,
I got some lines of this error:"# Pulay mixing inversion failed. Using only last step.",when I was calculating the bias of a two probe system with one electrode C and the other Li.
What does it mean? Then does the result I got reliable?
Thanks!