Re: [Wien] Wien Digest, Vol 147, Issue 4

2018-02-24 Thread Víctor Luaña Cabal 
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 (( 2.8*2)*2+(-0.31749*2)+( -0.98948))

can be used in "ANY" scripting language. In this case I had a window
in gnuplot close to my window for email. It could be bash, erl, python, ...

Best regards from coldy (today) northern Spain,
   Víctor Luaña
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Re: [Wien] Wien Digest, Vol 147, Issue 4

2018-02-24 Thread William Lafargue-dit-Hauret 
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.

Best regards,
William

> Le 25 févr. 2018 à 08:04, Badis Bennecer <b_benna...@hotmail.com> a écrit :
> 
> Dear Victor,
> I must confess,  that when I wrote the answer I did not even think about 
> using a correct fortran language, i mean using correct fortran statements. 
> 
> Thank you very much for correcting me.
> 
> All the best and have a nice day
> 
> Badis
> 
> 
> 
> 
> 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 4
>  
> 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 lisp? The odd number of parenthesis:
> open 5, close 4, were my main trouble. I had to add an extra ")".  Of
> course,  minus signs obtained from web pages may cause awful errors so
> it is important to prevent that.
> 
> Best regards,
>   Víctor Luaña
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Re: [Wien] Wien Digest, Vol 147, Issue 4

2018-02-24 Thread Víctor Luaña Cabal 
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 lisp? The odd number of parenthesis:
open 5, close 4, were my main trouble. I had to add an extra ")".  Of
course,  minus signs obtained from web pages may cause awful errors so
it is important to prevent that.

Best regards,
  Víctor Luaña
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Re: [Wien] Wien Digest, Vol 147, Issue 4

2018-02-24 Thread Gavin Abo 

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 places after the decimal point that is likely due to a bit of 
rounding error)



On 2/24/2018 4:27 PM, Víctor Luaña Cabal wrote:

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 don't even recognize the computer languaje in which your
answer is written.

Can you clarify that point for me?
Is the "--" a misprint? Same thing for the odd number of parenthesis?

Best regards,
  Víctor Luaña
--
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/ `' \   doing what is right."
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|  \'`'`/  | term you like"
|  |'`'`|  |  --Largo Caballero (socialist, spanish president in the exile,
  \/`'`'`'\/   shortly before dying)
==(((==)))===+===
! Dr.Víctor Luaña, in silico chemist & prof. !
! Departamento de Química Física y Analítica !
! Universidad de Oviedo, 33006-Oviedo, Spain !
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Re: [Wien] Wien Digest, Vol 147, Issue 4

2018-02-24 Thread Víctor Luaña Cabal 
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 don't even recognize the computer languaje in which your
answer is written.

Can you clarify that point for me?
Is the "--" a misprint? Same thing for the odd number of parenthesis?

Best regards,
 Víctor Luaña
--
.  ."Never let your sense of morals prevent you from
   / `' \   doing what is right." 
  /(o)(o)\  -- Salvor Hardin, "Foundation"
 /`. \/ .'\  
/   '`'`   \ "Freedom!, freedom!, freedom! After that put whatever
|  \'`'`/  | term you like"
|  |'`'`|  |  --Largo Caballero (socialist, spanish president in the exile,
 \/`'`'`'\/   shortly before dying)
==(((==)))===+===
! Dr.Víctor Luaña, in silico chemist & prof. !
! Departamento de Química Física y Analítica !
! Universidad de Oviedo, 33006-Oviedo, Spain !
! e-mail:    !
! phone: +34-984080927fax: +34-985103125 !
++
 GroupPage: 
 Articles:  
 git-hub:   
 ORCID: -0003-4585-4627; RID: H-2045-2015
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Re: [Wien] Wien Digest, Vol 147, Issue 4

2018-02-24 Thread Sherif Yehia 
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    =    2.8
:MMTOT:  SPIN MAGNETIC MOMENT IN CELL =    6.82028
Can I ask is the  MMTOT  per formula unit 

Thank you

  
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