On Sun, Feb 25, 2018 at 08:17:55AM +0100, William Lafargue-dit-Hauret wrote:
> Dear Victor,
> If you remove the space between « print » and the first parenthesis, you can
> do it in python 3 ; this is the print function.
Before we enter in an interminable war of languages my
print ((
t; From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Víctor
> Luaña Cabal <vic...@fluor.quimica.uniovi.es>
> Sent: Sunday, February 25, 2018 5:39 AM
> To: A Mailing list for WIEN2k users
> Cc: Victor Luaña
> Subject: Re: [Wien] Wien Digest, Vol 147, Issue
On Sun, Feb 25, 2018 at 06:06:39AM +, Badis Bennecer wrote:
> Dear Victor,
>
>
> It is minus signs
Badis,
Sorry, but my main question was the language (computer language).
Otherwise
print (( 2.8*2)*2+(-0.31749*2)+( -0.98948))
the result is 6.82026
Maybe you were using some form of
Maybe they are saying that by using the MULTI values given in case.struct:
:MMTOT = :MMI002*MULTI_Fe + :MMI001*MULTI_Y + :MMINT [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16320.html ]
:MMTOT = 2.8*4 + (-0.31749*2) + (-0.98948) = 6.82026 (same as MMTOT
but to 4
On Sat, Feb 24, 2018 at 11:46:06PM +, Badis Bennecer wrote:
> Hi
>
> It looks like the total magnetic moment in the cell, with Z=2 (unit cell
> defined in your case.structure)
>
> (( 2.8*2)*2+(-0.31749*2)+( -0.98948)= 8,4472-0,63498--0.98948=6,82274
> (unity)
Dear Badis,
Sorry, but I
Dear Users
In calculating YFe2 I got this result for the moment as follows
SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.98948
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = -0.31749
:MMI002: MAGNETIC MOMENT IN SPHERE 2 =
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