Dear QE users, We want optimize our configuration in infinite electric filed (about -1 V/Ang to 1 V/Ang). The input file is attached.
However, error we faced is Error in routine iosys (1): Berry Phase/electric fields only for insulators! Thanks for your suggestion. LIANG Xiongyi City University of Hong Kong &CONTROL calculation = 'relax' , max_seconds = 340000 , prefix = '-1' , verbosity = 'low' , etot_conv_thr = 1.0D-5 , forc_conv_thr = 4.0D-4 , lelfield = .TURE. , nstep = 100 , tstress = .false. , tprnfor = .true. , / &SYSTEM ibrav = 0, celldm(1) = 24.0704043093d0, nat = 50, ntyp = 4, ecutwfc = 35 , ecutrho = 280 , nosym = .true. , nspin = 2 , starting_magnetization(1) = 0.5 , vdw_corr = 'DFT-D', input_dft = 'pbe' , occupations = 'smearing' , degauss = 0.002d0 , smearing = 'gaussian' , / &ELECTRONS electron_maxstep = 1000, conv_thr = 1d-06 , mixing_mode = 'local-TF' , mixing_beta = 0.3d0 , diagonalization = 'david' , efield_cart(1) = 0 , efield_cart(2) = 0 , efield_cart(3) = -0.003 , / &IONS ion_dynamics = 'bfgs' , upscale = 100.D0 , bfgs_ndim = 3 , / ATOMIC_SPECIES Mo 95.94000 Mo.pbe-spn-rrkjus_psl.0.2.UPF O 15.99940 O.pbe-n-kjpaw_psl.0.1.UPF S 32.06500 S_pbe_v1.2.uspp.F.UPF Ti 47.86700 ti_pbe_v1.4.uspp.F.UPF ATOMIC_POSITIONS crystal Mo 0.829382851 0.171713813 0.231964969 S 0.911735038 0.088413196 0.176130250 S 0.913132063 0.087235944 0.286354733 Mo 0.830331931 0.423496367 0.231299767 S 0.912424729 0.338419648 0.176657292 S 0.912783054 0.339280278 0.286768969 Mo 0.834039423 0.674421901 0.227947436 S 0.916980881 0.587380416 0.175297083 S 0.912036656 0.590038303 0.286986646 Mo 0.830260586 0.920430015 0.230879796 S 0.915374518 0.842495587 0.174176944 S 0.911288204 0.835483231 0.285396336 Mo 0.079557011 0.171485426 0.230886961 S 0.163174705 0.088262053 0.175559974 S 0.163192106 0.088431111 0.286112831 Mo 0.079769709 0.421908139 0.231633265 S 0.161290484 0.338370959 0.175605973 S 0.163957593 0.338234359 0.285990094 Mo 0.081730991 0.672651797 0.231947021 S 0.165879845 0.589766995 0.176923985 S 0.164845926 0.588097536 0.287120817 Mo 0.080517518 0.921968695 0.230659013 S 0.165434103 0.837983610 0.176425985 S 0.163724904 0.839712344 0.286794260 Mo 0.329754932 0.171702596 0.230758747 S 0.414905152 0.087460505 0.176754626 S 0.412141141 0.088590132 0.286945915 Mo 0.329941844 0.420914577 0.230076395 S 0.408799035 0.335227773 0.173436248 S 0.414819304 0.341868651 0.285383693 Mo 0.332454329 0.670926379 0.232384440 S 0.417171353 0.590591885 0.175998598 S 0.417088912 0.583711804 0.286596543 Mo 0.331054169 0.921176593 0.232212803 S 0.414955173 0.837535458 0.177349369 S 0.414370922 0.837176787 0.287805517 Mo 0.579491137 0.171781957 0.232363925 S 0.661751199 0.086695570 0.177362175 S 0.663422485 0.087496723 0.287464117 Mo 0.573380292 0.420917035 0.227464920 S 0.663909205 0.337100904 0.175873990 S 0.661385971 0.344442409 0.287298634 Mo 0.581388937 0.663739468 0.231491586 S 0.665002610 0.588301434 0.174473340 Ti 0.703330984 0.551703694 0.307737204 Mo 0.580633371 0.919482118 0.232572323 S 0.661164854 0.833763485 0.176769587 S 0.664733203 0.831013781 0.286273140 O 0.621416304 0.599559846 0.346819253 O 0.733902941 0.619085555 0.367081093 K_POINTS automatic 6 6 1 0 0 0 CELL_PARAMETERS alat 0.499999930 -0.866025444 -0.000000002 0.499998016 0.866024339 0.000000002 0.000000024 0.000000019 2.230098748
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