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

2014-05-31 Thread 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_calcE_fit   E_diffPressure  Enthalpy
> # a.u.  Ry   RyRyGPa   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
>  10.511-301.02888-301.02883-0.5  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  > 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
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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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[Pw_forum] Convergence of doped supercell regarding

2014-05-31 Thread Suresh A 
999576160.7069763714
O0.4717440.4717440.7930152798
O0.74999576160.4717440.9569748844
K_POINTS automatic
  4 4 2   0 0 0

and my doubts are
1.)  Should  i do convergence test with respect to smearing
methods(gaussian M-V M-P) and with respect to smearing width for N-doped
supercell as well as for  pure supercell to compare them?

2) I did convergence test for anatase unitcell and took ecut and k-point
values to supercell exactly as anatase unitcell. Is it correct?

3)How to do convergence test for doped supercell because  one do
convergence test for unitcell and take converged values exactly as unitcell
to supercell, now third atom comes in the supercell but it is not in the
unitcell?.

4) Ti   47.86700  Ti.pw91-sp-van_ak.UPF
O   15.99940  O.pw91-van_ak.UPF
N   14.00600  N.pw91-van_ak.UPF
Is my way of choosing pseudopotential correct? Because Ti atom is produced
with scalar relativistic correction other twos or not. And sp semicore
states of Ti atom are in valence.

Any help will be appreciated. thank you in advance



  With Regards,
A.Suresh,
Project Fellow,
Madurai Kamaraj University,
Madurai.
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[Pw_forum] I-V

2014-05-31 Thread raha khalili 
Dear QE users

 I calculated transmission versus energy for a molecular system and want to
calculate current-voltage characteristics for it. Is there any way to do it
in QE?
Any help and suggestion is appreciated.

Very thanks
Raha

-- 
Khadije Khalili
Ph.D Student of Solid-State Physics
Department of Physics
University of Mazandaran
Babolsar, Iran
kh.khalili at stu.umz.ac.ir
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