WIEN2k-FAQ: How to set a good RKmax value?
http://www.wien2k.at/reg_user/faq/rkmax.html
On 6/9/2015 8:23 AM, Pascal Boulet wrote:
Hello,
Why do you set rkmax to such a small value (3)? My little experience
tells me that the larger rkmax the better the accuracy of the
calculation. The default value of 7 is most of the time a good choice…
Pascal
Le 9 juin 2015 à 14:25, Farshad Nejadsattari <fneja...@uottawa.ca
<mailto:fneja...@uottawa.ca>> a écrit :
Thank you professor Blaha for your guidance,
I think the problem was with the number of k-points that I used, I
reduced the number and now the SCF cycles are being completed with
less cpu time consumed.
with regards,
Farshad Nejadsattari
On Mon, Jun 8, 2015 at 2:14 PM, Peter Blaha
<pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>>
wrote:
Clearly, 1000 k-points (at least in a first scf cycle) are much
too much.
In any case, do:
top does it show a running lapw1 ? Is it using (near 100%)
cpu time. ?
Is there enough memory on this computer ?
and check case.output1(up ?)
It lists every k-point (matrix size and cpu-time. So even from a
partial output1 file you
should see how long one k-point takes and can estimate how long
all should last.
Am 08.06.2015 um 18:40 schrieb Farshad Nejadsattari:
Dear Professor Blaha and wien2k community,
I am working on a structure composed of Fe, Se, O, H and
Li atoms, the initialization steps for the SCF calculations
proceeded without any problem, though after almost
a week of running the calculations nonstop, the first
iteration of the SCF cycle has not yet been completed, it is
still at the lapw1 stage.
I have worked on other compounds of rather higher
complexity and never have faced this type of problem, I would
truly appreciate your assistance in resolving this issue.
I have attached my case.struct file below and in the
initialization procedure I have used a separation energy of
-6 Ry, 1000 k- points and an rkmax of 3 because of the
existence of hydrogen (I have also tried rkmax 5).
with regards,
Farshad Nejadsattari
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--
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
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Fax: +43-1-5880115698 <tel:%2B43-1-5880115698>
email: pbl...@theochem.tuwien.ac.at
<mailto:pbl...@theochem.tuwien.ac.at>
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--
Pascal Boulet /- MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE/
Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie
Niemen - 13013 Marseille
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Site : http://allos.up.univ-mrs.fr/pascal - Email :
pascal.bou...@univ-amu.fr <mailto:pascal.bou...@univ-amu.fr>
/Afin de respecter l'environnement, merci de n'imprimer cet email que
si nécessaire./
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