thank you. how ever, what do i set for occupation?
From: "Stefano Baroni" <bar...@sissa.it> To: "Quantum Espresso users Forum" <users@lists.quantum-espresso.org> Sent: Sunday, September 16, 2018 4:40:16 PM Subject: Re: [QE-users] electric field that’s because macroscopic polarization is a property of insulators ... SB ___ Stefano Baroni, Trieste -- [ http://stefano.baroni.me/ | http://stefano.baroni.me ] On 16 Sep 2018, at 10:42, Sabike Ghasemi < [ mailto:s.ghas...@du.ac.ir | s.ghas...@du.ac.ir ] > 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" < [ mailto:bar...@sissa.it | bar...@sissa.it ] > To: "Quantum Espresso users Forum" < [ mailto:users@lists.quantum-espresso.org | users@lists.quantum-espresso.org ] > 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 BQ_BEGIN On 15 Sep 2018, at 01:21, Sabike Ghasemi < [ mailto:s.ghas...@du.ac.ir | s.ghas...@du.ac.ir ] > 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 [ mailto:users@lists.quantum-espresso.org | users@lists.quantum-espresso.org ] [ https://lists.quantum-espresso.org/mailman/listinfo/users | https://lists.quantum-espresso.org/mailman/listinfo/users ] — Stefano Baroni - Trieste — [ http://stefano.baroni.me/ | http://stefano.baroni.me ] _______________________________________________ users mailing list [ mailto:users@lists.quantum-espresso.org | users@lists.quantum-espresso.org ] [ https://lists.quantum-espresso.org/mailman/listinfo/users | https://lists.quantum-espresso.org/mailman/listinfo/users ] BQ_END BQ_BEGIN _______________________________________________ users mailing list [ mailto:users@lists.quantum-espresso.org | users@lists.quantum-espresso.org ] [ https://lists.quantum-espresso.org/mailman/listinfo/users | https://lists.quantum-espresso.org/mailman/listinfo/users ] BQ_END _______________________________________________ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
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