that’s because macroscopic polarization is a property of insulators ... SB
___ Stefano Baroni, Trieste -- http://stefano.baroni.me > On 16 Sep 2018, at 10:42, Sabike Ghasemi <[email protected]> wrote: > > thank you for reply, > but when ocupation = smearing then i face wiht an error: > Berry Phase/electric fields only for insulators! > > From: "Stefano Baroni" <[email protected]> > To: "Quantum Espresso users Forum" <[email protected]> > Sent: Saturday, urself September 15, 2018 12:10:26 PM > Subject: Re: [QE-users] electric field > > Not sure, but it seems to me that “occupations=‘fixed’” makes the code assume > that the system is an insulator, so that it does not search any Fermi energy. > That keyword is somewhat clashing with the “degauss” and “smearing” keywords. > Do not know exactly what the code does in this case, but there is something > you have to clean up in your input file and, possibly, in your understanding > of the code. Also, we usually love to see the name and affiliation of those > who post to this forum. Best wishes — Stefano B > > On 15 Sep 2018, at 01:21, Sabike Ghasemi <[email protected]> wrote: > > hello > i want to apply electric field to bilayer graphene. i am confused why do not > have my output fermi energy? > input is : > > &CONTROL > calculation = 'scf' , > restart_mode = 'from_scratch' , > wf_collect = .true. , > outdir = './out' , > wfcdir = './out' , > pseudo_dir = './' , > verbosity = 'high' , > etot_conv_thr = 1.0D-6 , > forc_conv_thr = 1.0D-2 , > tstress = .true. , > tprnfor = .true. , > lelfield=.true., > nberrycyc=3 , > gdir=3 , > nppstr=1 , > / > &SYSTEM > ibrav = 4, > celldm(1) = 4.511848446, > celldm(3) = 9.462870616, > nat = 4, > ntyp = 1, > ecutwfc = 30 , > ecutrho = 180 , > input_dft = 'vdW-DF' , > occupations = 'fixed' , > degauss = 0.02 , > smearing = 'methfessel-paxton' , > > / > &ELECTRONS > electron_maxstep = 200, > conv_thr = 1.0D-6 , > startingwfc = 'atomic+random' , > mixing_beta = 0.3 , > diagonalization = 'cg' , > efield_cart(1) = 0.d0, > efield_cart(2) = 0.d0, > efield_cart(3) = 0.019447d0, > / > > ATOMIC_SPECIES > C 12.00000 C.blyp-mt.UPF > ATOMIC_POSITIONS (crystal) > C 0.333333330 0.666666660 0.572649573 > C 1.000000000 0.000000000 0.572649573 > C 0.666666660 0.333333330 0.427350427 > C 1.000000000 0.000000000 0.427350427 > K_POINTS automatic > 12 12 1 0 0 0 > > please help me. > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > — > Stefano Baroni - Trieste — http://stefano.baroni.me > > > > > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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