Re: [Wien] Fw: The dielectric constant from spin polarirzed calculations has doubled values than that of the non-sp

Sorry, I mistyped it. Of course (6+6)/2 is still 6 !!?? : For a metal, the Plasma-frequencies (intraband transitions) for up and dn should be added, but then divided by sqrt(2), before using x kram. This is what the UG says. And obviously (6.19+6.19)/sqrt(2)=9.xx On 07/03/2017 02:06 PM,

Re: [Wien] Fw: The dielectric constant from spin polarirzed calculations has doubled values than that of the non-sp

Going back to the usersguide pages 172-173 and follow the instructions as stated, the outcome of w_p up/dn is identical (6.1929 eV). Thus the average is still the low!. Sent from Outlook From: Wien

Re: [Wien] Fw: The dielectric constant from spin polarirzed calculations has doubled values than that of the non-sp

The usersguide already says: (For a metal, the Plasma-frequencies (intraband transitions) for up and dn should be added, but then divided by 2, before using x kram.) I'll issue an additional hint in the outputjointup/dn file. On 07/03/2017 12:16 PM, Osama Yassin wrote: Another issue, after

Re: [Wien] Fwd: Re: error in vorb

Dear Gavin, There is a error file uporb.eror in which "error in vorb" is written. Also, I have done x orb -up/dn & not only x orb. Also, whenever I am removing the U from V and putting U only for Ni it is running smoothly. Should I send the struct file? with regards, On Sun, Jul 2,

Re: [Wien] Any additional phase factor for the complex spherical harmonics used on wien2k

NiO has inversion symmetry. Thus the wavefunction can be written purely as real function (no imaginary terms) and this is what wien2k utilizes (for performance reasons). Obviously, from a pure real wave function you get a pure real density matrix. Apparently, VASP does not use this, has an