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

[Peram sreenivasa reddy]

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
>
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>



-- 
*P.V.SREENIVASA REDDY*

*Research ScholarDepartment of Physics *
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