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://pwscf.org/pipermail/pw_forum/attachments/20140531/8f175c88/attachment.html
