[QE-users] Electric field in PW.in

[LEUNG Clarence]

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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