Messages

46

General Questions and Answers / Calculation Time

« on: April 6, 2017, 12:12 »

Hi. Nanosheet with 96 atoms has 48 reduced k points. Nanosheet with 72 atoms has 64 k points. Which one's dft calculation finishes early?

47

Future Releases / Random Function

« on: March 24, 2017, 11:38 »

Hi. I think a function deleting, rotating, doping, changing, replacing atoms randomly will be useful.

48

General Questions and Answers / MGGA and DFT-U

« on: March 24, 2017, 09:50 »

Hi, why does not DFT-U include MGGA (MGGA-U)?

49

General Questions and Answers / Hubbard-U Term, Spin Polarization and Geometry Optimization

« on: March 23, 2017, 13:30 »

Hi.
If we use Hubbard-U parameter (LDA-U, GGA-U) for dft calculation, should dft for  geometry optimization include Hubbard-U parameter?
Similar as above,  if we use spin polarization for dft calculation, should dft for  geometry optimization include  spin polarization?

50

General Questions and Answers / Interatomic potantials

« on: March 20, 2017, 09:13 »

Interatomic potentials can be used 2D and 1D structures?

51

General Questions and Answers / Re: Sabalcore Problem

« on: March 14, 2017, 20:24 »

I thank you to all QuantumWise and Sabalcore service members. My problem is solved.

52

General Questions and Answers / Re: Sabalcore Problem

« on: March 4, 2017, 08:58 »

Dear Bloom  I thank you for reply. But, I am asking if there is anyone who did not connect to Sabalcore.

53

General Questions and Answers / Sabalcore Problem

« on: March 3, 2017, 10:25 »

I enjoy quantumwise because it is a timesaver program. But I do not use this program more efficiently because of Sabalcore remote job manager error. Is there anyone who did not connect to remote job manager?

54

General Questions and Answers / Re: Potential for interface

« on: December 19, 2016, 11:24 »

I wrote pages full before than nothing. If I don't want help, why do I spend my time here! I think my question is quite understandable. Because there is only one place using potential (Tersoff, ReaxFF, Pedone). But my question is in long form:
I want to create ZnO(10-10)-Au(111) surface.  "calculate distance using potential" doesn't active in shift-surface which is a part of the  interface widget,

55

General Questions and Answers / Potential for interface

« on: December 19, 2016, 00:41 »

If there was not any potential for interface what should be done?

56

General Questions and Answers / Second Interface

« on: December 18, 2016, 22:46 »

How can I add second interface?