Re: [Wien] Magnetic Moment calculation of TbFe2

2018-03-25 Thread Sherif Yehia 
 

 
Dear Tran 




   Thanks v. much for pointing the stupid mistake I did ( I am not able to 
figure  out how this two struct files mixed)

I   got the new struct from cif2struct  but still the magnetic moment in cell = 
19.8  I tried YFe2 (It work perfect)

Thanks again for your time and kind effort 


   On Saturday, March 24, 2018, 7:54:50 PM GMT+2, Sherif Yehia 
 wrote:  
 


Thanks   V. much 

And  hope to get  more    help  or any advice   regrading  the high value 
SPIN MAGNETIC MOMENT IN CELL =   19.82951  for   TbFe2   calculated by 
Wien2k
Thanks in  advance to all


 On Saturday, March 24, 2018, 2:59:23 PM GMT+2, Sherif Yehia 
 wrote:  
 
 
Hi,

your struct file is wrong (Tb2Fe instead of TbFe2!).FT
Dear Tran 
Thanks for your quick reply unfortunately I am not able to receive message just 
send message Well I am attaching the .cif file It declare TbFe2  I am confused 
I got it from the same sent siteI got .struct from  the beautiful  cif2struct 
program Please could you assure where I get the  right .cif for TbFe2  instead 
Thanks again  
 On Saturday, March 24, 2018, 1:38:23 PM GMT+2, Sherif Yehia 
 wrote:  
 
Dear wien users and experts
  I would like to calculate Magnetic moment for  TbFe2   I got nice   energy 
and charge  using   GGA convergence   in Spin polarization calculation 
ENERGY convergence:  1 0.01 .00195000
CHARGE convergence:  1 0.1 -.07 But the SPIN MAGNETIC MOMENT IN CELL
 =   19.82951  according to literature 
https://materialsproject.org/materials/mp-589/#corrections-eqn
Final Magnetic Moment   7.027 μB      so in Wien we hope to get 14    
two formula unit 


I am attaching the structure file  so I can get help to know my mistake 

 The  system is  Ferrimagnetic    I used 1 k point and RKmax 9.0 

Latest version of wien2k 

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Re: [Wien] Magnetic Moment calculation of TbFe2

2018-03-24 Thread tran 

The struct file that you attached in your first email is for Tb2Fe.
If this is really the one that you used for your calculation, then the
magnetic moment is for Tb2Fe and not TbFe2.


On Saturday 2018-03-24 18:54, Sherif Yehia wrote:


Date: Sat, 24 Mar 2018 18:54:50
From: Sherif Yehia <wien542...@yahoo.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: "wien@zeus.theochem.tuwien.ac.at" <wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] Magnetic Moment calculation of TbFe2



Thanks   V. much

And  hope to get  more    help  or any advice   regrading  the high value

SPIN MAGNETIC MOMENT IN CELL =   19.82951  for   TbFe2   calculated by 
Wien2k

Thanks in  advance to all



On Saturday, March 24, 2018, 2:59:23 PM GMT+2, Sherif Yehia 
<wien542...@yahoo.com> wrote:



Hi,

your struct file is wrong (Tb2Fe instead of TbFe2!).

FT

Dear Tran 

Thanks for your quick reply unfortunately I am not able to receive message just send message 


Well I am attaching the .cif file It declare TbFe2  I am confused I got it from 
the same sent site

I got .struct from  the beautiful  cif2struct program 

Please could you assure where I get the  right .cif for TbFe2  instead 

Thanks again 
On Saturday, March 24, 2018, 1:38:23 PM GMT+2, Sherif Yehia <wien542...@yahoo.com> wrote:



Dear wien users and experts

  I would like to calculate Magnetic moment for  TbFe2   I got nice   energy 
and charge  using   GGA
convergence   in Spin polarization calculation

ENERGY convergence:  1 0.01 .00195000
CHARGE convergence:  1 0.1 -.07
 But the SPIN MAGNETIC MOMENT IN CELL =   19.82951 
according to literature 
https://materialsproject.org/materials/mp-589/#corrections-eqn

 Final Magnetic Moment   7.027 μB      so in Wien we hope to get 14 
   two formula unit

 I am attaching the structure file  so I can get help to know my mistake 

 The  system is  Ferrimagnetic    I used 1 k point and RKmax 9.0

 Latest version of wien2k




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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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Re: [Wien] Magnetic Moment calculation of TbFe2

2018-03-24 Thread Sherif Yehia 


Thanks   V. much 

And  hope to get  more    help  or any advice   regrading  the high value 
SPIN MAGNETIC MOMENT IN CELL =   19.82951  for   TbFe2   calculated by 
Wien2k
Thanks in  advance to all


On Saturday, March 24, 2018, 2:59:23 PM GMT+2, Sherif Yehia 
 wrote:  
 
  
Hi,

your struct file is wrong (Tb2Fe instead of TbFe2!).FT
Dear Tran 
Thanks for your quick reply unfortunately I am not able to receive message just 
send message Well I am attaching the .cif file It declare TbFe2  I am confused 
I got it from the same sent siteI got .struct from  the beautiful  cif2struct 
program Please could you assure where I get the  right .cif for TbFe2  instead 
Thanks again  
On Saturday, March 24, 2018, 1:38:23 PM GMT+2, Sherif Yehia 
 wrote:  
 
 Dear wien users and experts
  I would like to calculate Magnetic moment for  TbFe2   I got nice   energy 
and charge  using   GGA convergence   in Spin polarization calculation 
ENERGY convergence:  1 0.01 .00195000
CHARGE convergence:  1 0.1 -.07 But the SPIN MAGNETIC MOMENT IN CELL
 =   19.82951  according to literature 
https://materialsproject.org/materials/mp-589/#corrections-eqn
Final Magnetic Moment   7.027 μB      so in Wien we hope to get 14    
two formula unit 


I am attaching the structure file  so I can get help to know my mistake 

 The  system is  Ferrimagnetic    I used 1 k point and RKmax 9.0 

Latest version of wien2k 





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Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Magnetic Moment calculation of TbFe2

2018-03-24 Thread tran 

The cif file is ok since cif2struct generates a correct struct file
for TbFe2.


On Saturday 2018-03-24 13:59, Sherif Yehia wrote:


Date: Sat, 24 Mar 2018 13:59:23
From: Sherif Yehia <wien542...@yahoo.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: "wien@zeus.theochem.tuwien.ac.at" <wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] Magnetic Moment calculation of TbFe2


Hi,

your struct file is wrong (Tb2Fe instead of TbFe2!).

FT

Dear Tran 

Thanks for your quick reply unfortunately I am not able to receive message just send message 


Well I am attaching the .cif file It declare TbFe2  I am confused I got it from 
the same sent site

I got .struct from  the beautiful  cif2struct program 

Please could you assure where I get the  right .cif for TbFe2  instead 

Thanks again 
On Saturday, March 24, 2018, 1:38:23 PM GMT+2, Sherif Yehia <wien542...@yahoo.com> wrote:



Dear wien users and experts

  I would like to calculate Magnetic moment for  TbFe2   I got nice   energy 
and charge  using   GGA
convergence   in Spin polarization calculation

ENERGY convergence:  1 0.01 .00195000
CHARGE convergence:  1 0.1 -.07
 But the SPIN MAGNETIC MOMENT IN CELL =   19.82951 
according to literature 
https://materialsproject.org/materials/mp-589/#corrections-eqn

 Final Magnetic Moment   7.027 μB      so in Wien we hope to get 14 
   two formula unit

 I am attaching the structure file  so I can get help to know my mistake 

 The  system is  Ferrimagnetic    I used 1 k point and RKmax 9.0

 Latest version of wien2k




___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Magnetic Moment calculation of TbFe2

2018-03-24 Thread Sherif Yehia 
 
Hi,

your struct file is wrong (Tb2Fe instead of TbFe2!).FT
Dear Tran 
Thanks for your quick reply unfortunately I am not able to receive message just 
send message Well I am attaching the .cif file It declare TbFe2  I am confused 
I got it from the same sent siteI got .struct from  the beautiful  cif2struct 
program Please could you assure where I get the  right .cif for TbFe2  instead 
Thanks again  
On Saturday, March 24, 2018, 1:38:23 PM GMT+2, Sherif Yehia 
 wrote:  
 
 Dear wien users and experts
  I would like to calculate Magnetic moment for  TbFe2   I got nice   energy 
and charge  using   GGA convergence   in Spin polarization calculation 
ENERGY convergence:  1 0.01 .00195000
CHARGE convergence:  1 0.1 -.07 But the SPIN MAGNETIC MOMENT IN CELL
 =   19.82951  according to literature 
https://materialsproject.org/materials/mp-589/#corrections-eqn
Final Magnetic Moment   7.027 μB      so in Wien we hope to get 14    
two formula unit 


I am attaching the structure file  so I can get help to know my mistake 

 The  system is  Ferrimagnetic    I used 1 k point and RKmax 9.0 

Latest version of wien2k 





  

TbFe2 (copy).cif
Description: application/vnd.multiad.creator.cif
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http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Magnetic Moment calculation of TbFe2

2018-03-24 Thread tran 

Hi,

your struct file is wrong (Tb2Fe instead of TbFe2!).

FT

On Saturday 2018-03-24 12:38, Sherif Yehia wrote:


Date: Sat, 24 Mar 2018 12:38:23
From: Sherif Yehia <wien542...@yahoo.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: "wien@zeus.theochem.tuwien.ac.at" <wien@zeus.theochem.tuwien.ac.at>
Subject: [Wien] Magnetic Moment calculation of TbFe2

Dear wien users and experts

  I would like to calculate Magnetic moment for  TbFe2   I got nice   energy 
and charge  using   GGA
convergence   in Spin polarization calculation

ENERGY convergence:  1 0.01 .00195000
CHARGE convergence:  1 0.1 -.07
 But the SPIN MAGNETIC MOMENT IN CELL =   19.82951 
according to literature 
https://materialsproject.org/materials/mp-589/#corrections-eqn

 Final Magnetic Moment   7.027 μB      so in Wien we hope to get 14 
   two formula unit

 I am attaching the structure file  so I can get help to know my mistake 

 The  system is  Ferrimagnetic    I used 1 k point and RKmax 9.0

 Latest version of wien2k




___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] Magnetic Moment calculation of TbFe2

2018-03-24 Thread Sherif Yehia 
Dear wien users and experts
  I would like to calculate Magnetic moment for  TbFe2   I got nice   energy 
and charge  using   GGA convergence   in Spin polarization calculation 
ENERGY convergence:  1 0.01 .00195000
CHARGE convergence:  1 0.1 -.07 But the SPIN MAGNETIC MOMENT IN CELL
 =   19.82951  according to literature 
https://materialsproject.org/materials/mp-589/#corrections-eqn
Final Magnetic Moment   7.027 μB      so in Wien we hope to get 14    
two formula unit 


I am attaching the structure file  so I can get help to know my mistake 

 The  system is  Ferrimagnetic    I used 1 k point and RKmax 9.0 

Latest version of wien2k 







TbFe2.struct
Description: Binary data
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