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
+-- Dr. Andrei Postnikov ---- Tel. +33-387315873 ----- mobile +33-666784053 ---+
| Paul Verlaine University - Institute de Physique Electronique et Chimie, |
| Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz, France |
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