[QE-users] Relax with electric field cannot converge

[LEUNG Clarence]

Dear QE Users,

When I relax my structure with electric field, it cannot converge in one bfgs steps.
The estimated scf accuracy fluctuate up and down. between 0.005 and 0.038?
     estimated scf accuracy    <       0.00535597 Ry
     estimated scf accuracy    <       0.03831434 Ry
     estimated scf accuracy    <       0.00535575 Ry
     estimated scf accuracy    <       0.03831564 Ry
     estimated scf accuracy    <       0.00535627 Ry
     estimated scf accuracy    <       0.03831484 Ry
     estimated scf accuracy    <       0.00535594 Ry
     estimated scf accuracy    <       0.03831327 Ry
     estimated scf accuracy    <       0.00535587 Ry
     estimated scf accuracy    <       0.03831860 Ry
     estimated scf accuracy    <       0.00535521 Ry
     estimated scf accuracy    <       0.03831114 Ry
     estimated scf accuracy    <       0.00535634 Ry
     estimated scf accuracy    <       0.03831050 Ry
     estimated scf accuracy    <       0.00535565 Ry
     estimated scf accuracy    <       0.03831002 Ry
     estimated scf accuracy    <       0.00535630 Ry
     estimated scf accuracy    <       0.03831695 Ry
     estimated scf accuracy    <       0.00535513 Ry
     estimated scf accuracy    <       0.03830932 Ry
     estimated scf accuracy    <       0.00535498 Ry
     estimated scf accuracy    <       0.03830863 Ry
     estimated scf accuracy    <       0.00535613 Ry
     estimated scf accuracy    <       0.03830463 Ry
     estimated scf accuracy    <       0.00535583 Ry
     estimated scf accuracy    <       0.03830780 Ry
     estimated scf accuracy    <       0.00535519 Ry
     estimated scf accuracy    <       0.03831036 Ry
     estimated scf accuracy    <       0.00535546 Ry
     estimated scf accuracy    <       0.03830879 Ry

And the input file is
 &CONTROL
 etot_conv_thr = 1.0D-4 ,
 forc_conv_thr = 4.0D-3 ,
 lelfield = .TURE. ,
 nstep = 100 ,
 /
 &SYSTEM
 ibrav = 0,
 celldm(1) = 24.0704043093d0,
nat = 50,
ntyp = 4,
 ecutwfc = 35 ,
 ecutrho = 280 ,
 nosym = .true. ,
 nspin = 2 ,
  tot_magnetization = 0 ,
  vdw_corr = 'DFT-D',
  input_dft = 'pbe' ,
occupations = 'fixed' ,
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) = -0.01375 ,
 /
 &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

I am looking forward to your suggestions. Many thanks.

LIANG Xiongyi
CIty University of Hong Kong

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