[Wien] total energy value too high

[Paula R. Alonso]

It means that you have to perform calculations for pure Si and pure C in the same structure. These values can not be derivated from the same calculations of the compound.
Then, for your SiC compound with 50at%C, you have Eformation = Total E (SiC) -  .5 Total E(Si) - .5 Total E(C) 
This is what you usually find in literature (for example C Colinet and A Pasturel, J Phase Equilibria vol 15 No 3 (1994)).
Paula.
  ----- Original Message ----- 
  From: Chandrika 
  To: A Mailing list for WIEN2k users 
  Sent: Tuesday, September 27, 2005 1:58 AM
  Subject: Re: [Wien] total energy value too high


  Dear Paula,
  Many thanks for the suggestion.
  Does this mean that I should do total energy derivations for (i) a structure containing only Si (ii) a structure containing only C and (iii) subtract from the total energy for SiC. 
  Or are these values available within the derivations for SiC itself?
  Thank you,
  Chandrika
    ----- Original Message ----- 
    From: Paula R. Alonso 
    To: A Mailing list for WIEN2k users 
    Sent: Monday, September 26, 2005 9:07 PM
    Subject: RE: [Wien] total energy value too high


    Free energy of formation is referred to the pure structures. You have to substrat from the total energy of the compound the total energy of the pure elements in the same structure, weighted by atomic fraction.
    You obtain total energy in Ry/cell. You must first convert it to Ry/at. Then, 1Ry/at = 13.13 x 10^5 Joule/ mole .
    Paula Alonso

    Departamento de Materiales - Centro Atómico Constituyentes
    Comisión Nacional de Energía Atómica
    Avda Gral Paz 1499, San Martín, Buenos Aires, CP B1650KNA
     Argentina.
      ----- Original Message ----- 
      From: Chandrika 
      To: Wien at zeus.theochem.tuwien.ac.at 
      Sent: Monday, September 26, 2005 3:40 AM
      Subject: [Wien] total energy value too high


      Hello Wien Users,
      I am trying to derive the total energy of SiC in order to later derive its standard free energy of formation. With all three options in Wien2k 05 (13, 14 and 5) I get values near -656 Ry. (i) I presumed that the value derived by Wien is Ry per unit cell. Is that correct?
      (i) Therefore to convert to kcal/mole, I used 1Ry = 13.13 x 10^5 Joule/ mole . Is this okay?
      (iii) The derived value of total energy of SiC is then -861300 KJoule/mole. This is several orders of magnitude higher than the free energy of formation of SiC which is -72.2 KJoule/mole.
      Could anyone suggest where I have gone wrong?
      I would particularly like to know about the conversion units.
      Thanks in advance.
      Chandrika
      -----------------------------------------------------------------------------------------
      Dr (Ms) Chandrika Varadachari
      Raman Centre for Applied and Interdisciplinary Sciences
      16A Jheel Road
      Calcutta 700075
      India
      Tel : 91-33-24830029
      Fax : 91-33-24180610
      web : www.rcais.org.in


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