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

[Peram sreenivasa reddy]

Dear Sanjeev,

Thank you very much for your clarification.


On Sun, Jun 1, 2014 at 9:14 AM, Sanjeev Gupta <physics.skgupta at gmail.com>
wrote:

> 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
>>>
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>>
>>
>>
>> --
>> *P.V.SREENIVASA REDDY*
>>
>> *Research ScholarDepartment of Physics *
>>
>>
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>>
>
>
>
> --
> With Best Regards,
>
> ------------------------------------
> Dr. Sanjeev Kumar Gupta
> Fulbright Post-Doctoral Scholar
> Dept. of Physics
> Michigan Technological University
> 1400 Townsend Drive, Houghton
> MI 49931, USA
> ------------------------------------
>
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>



-- 
*P.V.SREENIVASA REDDY*

*Research Scholar Department of Physics *
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