[Pw_forum] Reg: To calculate EOS using Quantum espresso.

[Sanjeev Gupta]

yes, it is bulk modulus.


On Sat, May 31, 2014 at 8:33 PM, Peram sreenivasa reddy <
peramsreenivas at gmail.com> wrote:

> Dear Paolo Giannozz Sir,
>
> Thank you very much for your replay.
>
> I gone thorough the the ev.f90 file.
>
> My system is cubic. I created the input file according to the ev.f90.
> i got out file like this bellow
>
>
> # equation of state: birch 1st order.  chisq = 0.9801D-07
> # a0 = 11.11 a.u., k0 = 1829 kbar, dk0 =  3.70 d2k0 =  0.000 emin =
> -301.09409
> # a0 =  5.880 Ang,* k0 = 182.9 GPa*,  V0 = 343.058 (a.u.)^3,  V0 = 50.836
> A^3
>
> #########################################################################
> # Lat.Par     E_calc        E_fit       E_diff    Pressure      Enthalpy
> # a.u.          Ry           Ry            Ry        GPa           Ry
> #########################################################################
>  11.096    -301.09469    -301.09405    -0.00064       0.80     -301.07622
>  11.022    -301.09296    -301.09279    -0.00017       4.69     -300.98618
>  10.947    -301.08950    -301.08963     0.00014       8.98     -300.88943
>  10.870    -301.08408    -301.08439     0.00031      13.68     -300.78540
>  10.792    -301.07652    -301.07685     0.00033      18.86     -300.67353
>  10.714    -301.06650    -301.06679     0.00029      24.57     -300.55307
>  10.511    -301.02888    -301.02883    -0.00005      41.52     -300.20946
>  10.301    -300.96888    -300.96853    -0.00034      63.26     -299.79377
>  10.082    -300.87934    -300.87948     0.00014      91.37     -299.28816
>
>
> I just want to know one thing. In this file *k0 = 182.9 GPa*  is bulk
> modulus value or something else ?.
>
> Thank you very much in advance.
>
>
>
> On Fri, May 30, 2014 at 4:43 PM, Paolo Giannozzi <paolo.giannozzi at uniud.it
> > wrote:
>
>> On Thu, 2014-05-29 at 12:41 +0530, Peram sreenivasa reddy wrote:
>>
>> >    I want to calculate the equation of state by using Quamtum
>> > Espresso.
>>
>> see code PW/tools/ev.f90
>>
>> P.
>>
>> --
>>  Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>  Phone +39-0432-558216, fax +39-0432-558222
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> *P.V.SREENIVASA REDDY*
>
> *Research ScholarDepartment of Physics *
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With Best Regards,

------------------------------------
Dr. Sanjeev Kumar Gupta
Fulbright Post-Doctoral Scholar
Dept. of Physics
Michigan Technological University
1400 Townsend Drive, Houghton
MI 49931, USA
------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140531/8f175c88/attachment.html>