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 >>> >>> _______________________________________________ >>> 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 > ------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- *P.V.SREENIVASA REDDY* *Research Scholar Department of Physics * -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140601/ae2b1ae1/attachment.html
