Dear QE developers,
comparing vc-relax calculations between BFGS(4.2.1) and the latest BFGS(from
CVS) I faced with a following problem:
the newest QE calculates one extra point after achieving convergence
criteria (etot_conv_thr,force_conv_thr,press_conv_thr),
which leads to slightly higher total
The latest BFGS has a curvature trap which can change the behavior
particularly if you have too few k-points. Can you please do
grep -e "!tot" -e bfgs WHATEVER.out
(where WHATEVER is relevant) and send it to me, perhaps at my private
email (or the full .out file). I am not an expert with QE,
Dear Prof. Marks,
I've sent the whole output file to your private e-mail as you suggested.
Here I just put the result of grep command:
CVS version:
!total energy =-242.65271405 Ry
number of bfgs steps= 0
!total energy =-242.66331605 Ry
num
On Apr 18, 2011, at 15:58 , ?? ? wrote:
> comparing vc-relax calculations between BFGS(4.2.1)
> and the latest BFGS(from CVS) I faced with a following problem
there is no problem, or at least, not in your output. There are
two differences wrt the previous version:
1) the first optimiza
Dear Dr. Giannozzi,
thank you for the answer! I could find it myself looking in the output file
a bit more carefully...
One thing, which is somehow contrary to my expectations, is that the final
scf energy is higher
than the last one from vc-relax. Could you, please, elaborate a bit on the
matter?
dear Max Popov
have you bothered looking at the output ? has the bfgs procedure
converged ?
Notice that in recent versions of vcrelax one additional scf
calculation is performed at the final configuration reinitializing
reciprocal lattice vectors .
this has nothing to do with
Dear Stefano de Gironcoli,
2011/4/19 Stefano de Gironcoli
> have you bothered looking at the output ? has the bfgs procedure
> converged ?
>
Yes, I have looked. If you look carefully at one of the previous posts,
you'll see
that bfgs procedure converged.
> Notice that in recent vers
>Dear Dr. Giannozzi,
>thank you for the answer! I could find it myself looking in the output file
a bit >more carefully...
>One thing, which is somehow contrary to my expectations, is that the final
scf >energy is higher
>than the last one from vc-relax. Could you, please, elaborate a bit on the
>m
Dear Eduardo,
thank you very much for expanded answer and sharing the practical tricks.
I've done some computational experiments on bulk Si (cubic conventional
cell) vc-relaxation.
Here is the result (V is volume of initial unit cell, and V0 is equilibrium
volume):
1) starting from V > V0, i.e.
reenviado --
From: "?? ?"
To: PWSCF Forum
Date: Wed, 20 Apr 2011 11:25:46 +0200
Subject: Re: [Pw_forum] new bfgs: strange behavior doing vc-relax
Dear Eduardo,
thank you very much for expanded answer and sharing the practical tricks.
I've done some computational experim
On Apr 20, 2011, at 16:02 , Eduardo Ariel Menendez Proupin wrote:
> I am not sure if the calculation is still variational with
> ultrasoft pseudopotentials
it should be
> or even if the Hohenberg-Kohn lemma is valid with non local
> pseudopotentials
there is some old work by Gilbert on thi
On 04/20/2011 05:46 PM, Paolo Giannozzi wrote:
> On Apr 20, 2011, at 16:02 , Eduardo Ariel Menendez Proupin wrote:
>
>> I am not sure if the calculation is still variational with
>> ultrasoft pseudopotentials
> it should be
>
>> or even if the Hohenberg-Kohn lemma is valid with non local
>> pseudop
On Apr 20, 2011, at 10:21 PM, Stefano de Gironcoli wrote:
>>> With QE I have always seen the energy to decrease when the cutoffs are
>>> increased, but with VASP, I always see an oscillation in the total
>>> energy
>>> when the cutoff is incremented.
>> just guessing: it might be a consequence of
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