Hello Ruslan Zhachuk,
Your answer helps a lot! Thank you very much!
Best wishes!
Leila
发件人: Руслан Жачук [mailto:zhac...@gmail.com]
发送时间: 2009年12月17日 13:41
收件人: siesta-l@uam.es
主题: Re: [SIESTA-L] 2 questions about Meshcutoff
2)
I learned from Eur. Phys. J. B 40, 371-377(2004)
>
> 2)
>
> I learned from Eur. Phys. J. B 40, 371-377(2004) that: Hamiltonian matrix
> elements are partly computed on a real space grid, whose fineness Δx is
> controlled by a grid cutoff, Ec=(p/Δx)2/2.
>
> Does it mean that the charge density is represented on a regular real space
> grid ofΔx? I
Hi everybody,
I have a simple question. When I use MP scheme(from 25 meV to 1000 meV every
25 meV incensement) with 9*9*9 (I made a test with 18*18*18 K while nothing
changed) Kpoints, I can't obtain convergence in SCF steps (mixing value
0.04, 0.06 or 0.1). It is not the question of the amount
Dear SIESTA users
Hello
I am trying to run a test calculation for VDW XC functional in siesta-trunk but
I am getting the following error:
1610022975: DEALLOCATE: memory at 0x41b7530629f23c7d not allocated
for usinf VDW I only changed these lines:
XC.functional VDW
XC.authors
Hi Javad,
Your error message says that you are trying to deallocate a variable that has
not been dynamically allocated.
I would recommend compiling in debug mode to see the *specific line and
routine* where the deallocate command is called.
Then you should be able to get into the offending
Dear SIESTA users
Hello
I am trying to run a test calculation for VDW XC functional in
siesta-trunk but I am getting the following error:
1610022975: DEALLOCATE: memory at 0x41b7530629f23c7d not allocated
for usinf VDW I only changed these lines:
XC.functional VDW
XC.authors
