Oh, sorry, Stefano. my mistake.It is Ry I used here.Thank you for your kind reply! bestxiao From: [email protected] Date: Mon, 20 Apr 2015 19:09:34 +0200 To: [email protected] Subject: Re: [Pw_forum] ev.x fitting problem
Energy in eV are wrong stefano (sent from my phone) On 20 Apr 2015, at 18:31, Xiao <[email protected]> wrote: Dear sir/madam, As I am using the ev.x to fitting EOS on Pd. I got the wrong bulk modulus. Here is my procedure. Please help me check what’s wrong with my fitting? input data in Å and ev. 3.7351 -1.4555130983.8129 -1.50418463.8907 -1.5271849093.9685 -1.5303347154.0463 -1.518198834.1241 -1.4945274 Lattice parameter or Volume are in (au, Ang) > Ang Assuming Angstrom Enter type of bravais lattice (fcc, bcc, sc, noncubic) > fcc Enter type of equation of state : 1=birch1, 2=birch2, 3=keane, 4=murnaghan > 2then I get the output file like below: # equation of state: birch 3rd order. chisq = 0.3034D-10# a0 = 7.4514 a.u., k0 = 6726 kbar, dk0 = 5.51 d2k0 = -0.001 emin = -1.53118# a0 = 3.94309 Ang, k0 = 672.7 GPa, V0 = 103.430 (a.u.)^3, V0 = 15.327 A^3 ########################################################################## Lat.Par E_calc E_fit E_diff Pressure Enthalpy# Ang Ry Ry Ry GPa Ry######################################################################### 3.73510 -1.45551 -1.45551 0.00000 170.75 -0.43510 3.81290 -1.50418 -1.50418 -0.00000 89.34 -0.93621 3.89070 -1.52718 -1.52719 0.00001 30.14 -1.32358 3.96850 -1.53033 -1.53033 -0.00001 -12.29 -1.61843 4.04630 -1.51820 -1.51820 0.00001 -42.10 -1.83804 4.12410 -1.49453 -1.49453 -0.00000 -62.42 -1.99662~ The k0 here is 672.7GPa, it should be 180GPa more or less. And I fitted same data with another software, it gives me 167GPa. So Please Help Me What’s Wrong With My Fitting? Thank you!!! bestxiao _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
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