If the number of elections per cell is odd, the system is metallic and its dielectric constant is infinite. SB
-- Stefano Baroni, Trieste -- swift message written and sent on the go > On 7 Jul 2019, at 16:08, LEUNG Clarence <[email protected]> wrote: > > Dear QE users, > > Recently, I want to calculate Raman spectra by ph.x. However, the Electric > Fields Calculation doesn't converge in 100 step. > > The input file as follows , > > &INPUTPH > > tr2_ph = 1.0d-16 , > ldisp = .true. , > lraman = .true. , > fildyn = '2-3.dyn' , > fildrho = '2-3.drho' , > epsil=.false., > trans=.true., > asr=.true. > nq1 = 1 , > nq2 = 1 , > nq3 = 1 , > recover = .false., > / > > In addition, it is found that occupations in scf must be set as fixed. > However, there is an error in scf when the number of electron of one system > is odd. So how to solve it? > > Many thanks. > LIANG Xiongyi > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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