Hi,
It is not a feature, this issue has already been discussed, see the archives
(12.01.2007, by Marcos Verissimo Alves):
I have just received a reply from Alberto Garcia on the subject. It is
indeed a bug, and I will be testing the fix. As soon as I have it tested
(by the end of the day I might have done it), I'll let him know and
probably the fix will be released (if it has not been released already on
the issues website).
I can't find any follow-ups to this message regarding the fix...
2007/5/17, Andrei Postnikov <[EMAIL PROTECTED]>:
Dear Siesta developpers:
I realized that the k-mesh, which I explicitly wanted to be UNSHIFTED,
and it was so in the 0th relaxation step,
spontaneously changes to SHIFTED from the next step on:
(...)
siesta: k-grid: Number of k-points = 4400
siesta: k-grid: Cutoff (effective) = 25.527 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 20 0 0 0.000
siesta: k-grid: 0 20 0 0.000
siesta: k-grid: 0 0 20 0.000
Naive supercell factors: 9 9 9
(...)
siesta: ==============================
Begin CG move = 0
==============================
(...)
siesta: ==============================
Begin CG move = 1
==============================
siesta: k-grid: Number of k-points = 4000
siesta: k-grid: Cutoff (effective) = 25.803 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 20 0 0 0.500
siesta: k-grid: 0 20 0 0.500
siesta: k-grid: 0 0 20 0.500
Naive supercell factors: 9 9 9
I understand that Siesta estimates the k-cutoff from the divisions
given, and then goes ahead just with the cutoff,
whereby the shift is added by default.
- Is it a bug or a feature?
- Is there a way to switch this behaviour off?
(Yes I know one can make at the end one more step unshifted.
I'm just wondering).
Thanks,
Andrei
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| Paul Verlaine University - Institute de Physique Electronique et
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