Dear PWSCF users,
I am doing a scf calculation on si(100) slab surface.
I have tested two pseudo potentials fo silicon to see
which performs better.
I am wondering why using
the Si.pbe-n-van.UPF and Si.pw91-n-van.UPF pseudoes
in the first case I can reach quite easily ( after 400
iterations)
Hi Francesca,
> /
> &system
> ibrav = 8, celldm(1) = 29.02243, celldm(2) =1.0, celldm(3)= 0.89771,
> nat=56, ntyp=2, ecutwfc=18.0,
> /
>...
> ATOMIC_SPECIES
> Si 28.086 Si.pw91-n-van.UPF
> H 1 H.pw91-van_ak.UPF
since you are using ultrasoft pseudopotentials (USPP), besides e
Dear Francesca,
400 iterations for reaching scf are very many there is something
wrong in your setup...
Are you sure that your coordinates are correct ?
By visualizing your input with xcrysden I see that there are gaps in x
and y directions (in addition to the probably desited one along z
Thanx!
Francesca
On Wed, 23 Jan 2008, Stefano de Gironcoli wrote:
> Dear Francesca,
>
> 400 iterations for reaching scf are very many there is something
> wrong in your setup...
> Are you sure that your coordinates are correct ?
> By visualizing your input with xcrysden I see that there are g
os.it/pipermail/pw_forum/attachments/20080123/96f8d5d1/attachment.htm
Dear all users,
I am trying to do some test calculation of Fe, actually, bct Fe, with
pwscf 3.2.3. However, with the input file attached, I got a nonmagnetic
state --- the total magnetic moments is ZERO.
However, the input file works for bcc Fe and FePt, at least I could get
Ferromagnetic states
Hi,
Your input file is controversional.
First you specify ibrav=7 (bct), but then you require
that there are two atoms in the unit cell.
> ATOMIC_POSITIONS
> Fe 0.0 0.0 0.0
> Fe 0.5 0.5 0.5
That is not correct, with ibrav=7 you should specify
only one Fe atom, (0,0,0).
The atomic positions
