Messages

1

General Questions and Answers / Re: Charge-missing problem, plz help(structure pre-optimized with VASP)

« on: July 11, 2012, 15:51 »

Er, not yet. We have a newer version of ATK on the server, but someone else is using it... So I have to wait, or solve the problem within ATK 2008.

2

General Questions and Answers / Re: Charge-missing problem, plz help(structure pre-optimized with VASP)

« on: July 11, 2012, 03:28 »

   Thanks for the help. I run the calculation with parameters changed as you said. EquivalenBulk run leads to unconvergence in EquivalentBulk Calulation step(in about 200 steps ), and increasing diagonal mixing parameter and history steps doesn't improve the calculation. In the central region I have 3 surface layers of the electrodes, but they are relaxed. I'll try insert some "bulk" Platinum layers between the surface layer and electrode layer.

3

General Questions and Answers / Re: Charge-missing problem, plz help(structure pre-optimized with VASP)

« on: July 10, 2012, 05:15 »

    I'll try the latest version of ATK, and thanks for sharing these useful posts. I've read them before, they show that the cause of the problem seems to be very complicated...and maybe no effective solution. However, in postnikov's post he said he solved this problem by shift the atomic coordinates. I guess I should have a try, but I don't quite understand why it works and how to shift those coordinates. I knew ATK2008 is very old version, but I believe there is a way to solve this problem within it, and can help us to work with ATK better.

4

General Questions and Answers / Charge-missing problem, plz help(structure pre-optimized with VASP)

« on: July 10, 2012, 03:49 »

 I have a capacitor test calculation using the ATK 2008, and the charge-missing problem keeps happening in the first few steps of the TwoProbe Calculation, no matter how I tune the parameters. So I wonder maybe the structure itself is not well tuned, although it's well-converged in the VASP code. So I come here to look for help...and I have attached my files below.