The problem about charge being zero in the central region has been solved.

[postnikov]

Sorry, I did not get your input script file.

Hi, Zhu feng, the script has been sent to you.
Many thanks for your help!

[postnikov]

  After the coordinates have been shifted, all of atoms are placed in unit cell.
Everything is OK. The error should be come from the atk coordinate-shifting.

 Zhufeng and Blom, many thanks for your help!

[jjhskang]

Hi!

I tried many possible combinations of (N_k points, mesh cut_off, LDA/GGA, Temperature, Integral lower bound), al of which fail to avoid the disappearance of charge. As I describe before, only constrained SCF calculation for the real space density gives nonzero chage! You'd better tryo to fix this problem.

[Anders Blom]

The post above refers to http://quantumwise.com/forum/index.php?topic=354.msg2037#msg2037 I suppose. We'll have a look at the Au 111 wire system and see if we can find a working parameter set.