[Pw_forum] Eyvaz Isaev
I wish to express my sadness from Prof. Eyvaz Isaev departure. At the beginning I was reluctant to use the forum byte allowance to express my private condolence and thought that the obituary by Paolo was enough. Although I did not have much interaction with him, I appreciated him as one of the most helpful and kind guys of this community. He belonged plenty to this community of persons that sacrifice a non-neglgible amount of time and productivity to help the fellows and make science a delightful activity. -- Eduardo Menendez Proupin Departamento de Qu?mica Fisica Aplicada Facultad de Ciencias Universidad Aut?noma de Madrid 28049 Madrid, Spain Phone: +34 91 497 6706 "...man never knows for who he suffers and waits. He suffers and waits and works for peoples he will never meet, and who at the same time will suffer and wait and work for others who will also not be happy, as man always desires a happiness that is beyond the lot that he is given. But the greatness of man is precisely in wanting to improve what he is. In assigning himself Tasks. In the Kingdom of Heaven there is no greatness to conquer, for everything there is an established hierarchy, the unknown is unobscured, existence is without end, sacrifice, rest, and delight are impossibilities. Therefore, overwhelmed with hardships and Tasks, beautiful within his misery, capable of loving in the middle of calamity, man can only find his greatness, his full self-realization, in the Kingdom of this World." - Alejo Carpentier- The kingdom of this world -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120305/94552c0b/attachment.htm
[Pw_forum] about the pwcond.x calculation
Hi, I am new to transport calculation. I am calculating the the quantum conductance of wires. There is one tag "iofspin" whose default value is one. I would like to know that if I do not give the iofspin tag then will it be a non spin polarized calculation of it will calculate the transmission for up spin and setting iofspin=2 will calculate the down spin. Waiting for your reply. Thanks and regards. Pankaj. -- Pankaj Kumar DST Project Fellow(Ph.D.) Department of Physics The LNM IIT Jaipur Mob. No. +91 9736694726 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120305/8132fcf7/attachment.htm
[Pw_forum] about the pwcond.x calculation
Dear Pankaj. All depends on scf calculation which you perform first before pwcond. If it was non spin-polarized - you should specify iofspin = 1 or nothing (iofspin = 2 will probably crash ...), if it was spin-polarized you specify 1 (2) for up (down) spin as you have said. regards, Alexander Le 5 mars 2012 06:46, pankaj sahota a ?crit : > Hi, > > I am new to transport calculation. I am calculating the the quantum > conductance of wires. There is one tag "iofspin" whose default value is > one. I would like to know that if I do not give the iofspin tag then will > it be a non spin polarized calculation of it will calculate the > transmission for up spin and setting iofspin=2 will calculate the down spin. > > Waiting for your reply. > Thanks and regards. > Pankaj. > > -- > Pankaj Kumar > DST Project Fellow(Ph.D.) > Department of Physics > The LNM IIT Jaipur > Mob. No. +91 9736694726 > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120305/4b431326/attachment.htm
[Pw_forum] About k-points
On Mon, 05 Mar 2012 00:13:14 +0100, Giovani Faccin
wrote:
> Dear QE-Users,
>
> Could:
>
> K_POINTS{gamma}
>
> be somehow made equivalent to:
>
> K_POINTS {automatic}
> nk1 nk2 nk3 sk1 sk2 sk3
>
> ? If so, how should one set the nk and sk values above to have the
> calculation performed at gamma only (or if not possible, at least
> including gamma), while using the second syntax?
The followng syntax performs a calculation with Gamma point sampling:
K_POINTS automatic
1 1 1 0 0 0
it is however not equivalent to
K_POINTS gamma
The latter uses the fact that wavefunctions at Gamma are (can be set) real
to save a lot of memory and cpu time. In order to do so it uses several
tricks that are not compatible with all the post-processing and additional
codes. Notably, the phonon code does not work with the gamma-only sampling
tricks.
bests
P.S. note that all the curly braces are not necessary, they also do not
hurt
--
Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www.impmc.upmc.fr/~paulatto/
mail: 23-24/4?14 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
