>start with 'random' or 'atomic+random' initial wavefunctions
>(startingwfc='...'). I didn't find anything wrong with very
>high cutoffs. Occasionally you can end up in the wrong ground
>state, though, especially in highly symmetric cases like the
>Si example you sent.
Hi Paolo. I tried startingwf
I would be surprised if roundoff errors in FFT should be blamed for the
reported behavior
SB
On Jan 25, 2010, at 11:34 AM, O. Baris Malcioglu wrote:
> Dear Brad,
>
> Apart from what is already mentioned, another contribution to error
> you are mentioning might be due to computational/numeric is
Dear Brad,
Apart from what is already mentioned, another contribution to error
you are mentioning might be due to computational/numeric issues.
Run-of-the-mill FFT algorithms has an error upperbound that goes like
O(sqrt(N)). Even in the best case (least performing) scenarios the
error upper bou
Brad Malone wrote:
> The results I posted are from espresso-4.0.5, although
> I originally saw this problem with espresso-4.1.1 in a
> different system (AlAs on a 2x2x2 shifted grid).
start with 'random' or 'atomic+random' initial wavefunctions
(startingwfc='...'). I didn't find anything wrong
Lorenzo: your (ir-)rationale may be more or less justified for separable
potentials, but it is certainly wrong for good ol' semilocal ones. SB
On Jan 24, 2010, at 9:05 PM, Lorenzo Paulatto wrote:
> I'm reposting here a message that I mistakenly sent privately to Brad:
>
> have a look at the tot
I'm reposting here a message that I mistakenly sent privately to Brad:
have a look at the total-energy components: if the one-electron
contributions increases at the expenses of the other terms (mostly
the hartree term) than you have found a ghost in the pseudopotential.
As far as I know, a
On Jan 23, 2010, at 5:16 , Brad Malone wrote:
> So besides the using of a 2000 Ry cutoff for silicon, what else is
> wrong here?
are you using the latest cvs version? apparently there is a problem
with the new symmetrization algorithm that will be fixed ASAP.
By the way, fcc Si with k=0 is an
>are you using the latest cvs version? apparently there is a problem
>with the new symmetrization algorithm that will be fixed ASAP.
The results I posted are from espresso-4.0.5, although I originally saw this
problem with espresso-4.1.1 in a different system (AlAs on a 2x2x2 shifted
grid).
As fo
Hi Brad,
probably the calculation is not converged.
Try a few things:
1) is the total energy at 2000Ry lower than at 200 Ry ? At
self-consistency, it should be, even
infinitesimally, due to the variaitonal principle.
2) try different recipes: cg vs davidson, and different initalizations
(at
I happened to stumble upon something today that I thought was unusual. The
problem is illustrated in a simple example: if you take the following basic
cubic Si input file and, say, the Si.pz-vbc.UPF pseudopotential from the QE
website and do a test for convergence with respect to ectutwfc.
If we
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