[Pw_forum] saw-like field

Jaret Qi jaretqi at yahoo.com
Thu Jan 28 19:23:48 CET 2016


Hello QE users,I am trying to apply saw-like electric field on a structure (input is given below), but it reached 500 step without converging, I do not know if something wrong with the input file, please take a look on the input:---------------------------------------------------------------------
     total energy              =   -3007.64456350 Ry
     Harris-Foulkes estimate   =   -3007.64456538 Ry
     estimated scf accuracy    <       0.00002171 Ry

     total magnetization       =     0.39 Bohr mag/cell
     absolute magnetization    =     3.46 Bohr mag/cell

     End of self-consistent calculation

     convergence NOT achieved after 500 iterations: stopping
---------------------------------------------------------------------
 &control
    calculation  = 'relax'
    restart_mode = 'from_scratch'
    pseudo_dir   = './'
    outdir       = './'
    nstep = 100 ,
    tefield = .true.
    dipfield = .true.
 /
 &system
    ibrav=0
    celldm(1)=7.540006694
    nat=40
    ntyp=7
    ecutwfc = 30 ,
    ecutrho=300
    occupations='smearing'
    degauss=0.02
    nspin=2
    starting_magnetization(2) = 1 
    lda_plus_u = .true.
    Hubbard_U(2)= 2
    Hubbard_J0(2)=0.7
    edir = 3
    eamp = 0.00
    emaxpos = 0.7
    eopreg = 0.1
 /
 &electrons
    mixing_beta=0.3,
    electron_maxstep=500
/
&IONS
/

ATOMIC_SPECIES
-------------------------------
ATOMIC_POSITIONS (alat)
La       0.001181668   0.001181668   6.050060401
Mn       0.469738707   0.469738707   6.565742621
O        0.469473688   0.469473688   6.085964317
O        0.468843692   0.000348383   6.538606525
O        0.000348383   0.468843692   6.538606525
Sr       0.001039864   0.001039864   7.064792061
Mn       0.469676094   0.469676094   7.557901982
O        0.469624727   0.469624727   7.056571078
O        0.468925802   0.000293611   7.575881614
O        0.000293611   0.468925802   7.575881614
La       0.000993325   0.000993325   8.089910079
Mn       0.469504247   0.469504247   8.593701257
O        0.469318550   0.469318550   8.039436909
O        0.469234084   0.000344639   8.527412698
O        0.000344639   0.469234084   8.527412698
Pb      -0.014392827  -0.014392827   0.254329743    1   1   0
Ti       0.449335594   0.449335594   0.744524878    1   1   0
O        0.445630194   0.445630194   0.292667664    1   1   0
O        0.446866894  -0.020789811   0.782939868    1   1   0
O       -0.020789811   0.446866894   0.782939868    1   1   0
Pb      -0.016727738  -0.016727738   1.262175978
Ti       0.450604754   0.450604754   1.820354388
O        0.447848259   0.447848259   1.358571068
O        0.447194479  -0.020103191   1.926302938
O       -0.020103191   0.447194479   1.926302938
Pb      -0.006882381  -0.006882381   2.371864847
O        0.446926722   0.446926722   2.551971810
O        0.468151164  -0.002813857   3.241466866
O       -0.002813857   0.468151164   3.241466866
Pb      -0.004895228  -0.004895228   3.694395477
Ti       0.469851616   0.469851616   4.313940138
O        0.470070311   0.470070311   3.861981065
O        0.469479771   0.000630908   4.426237872
O        0.000630908   0.469479771   4.426237872
Pb       0.002684401   0.002684401   4.871067455
Ti       0.470100084   0.470100084   5.489734431
O        0.469191796   0.469191796   5.033815628
O        0.469294913   0.000554244   5.600299218
O        0.000554244   0.469294913   5.600299218
Zr       0.464031631   0.464031631   3.060505444
K_POINTS {automatic}
  6 6 1 0 0 0

CELL_PARAMETERS alat
   0.937980317  -0.000009219   -0.000131497
  -0.000009219   0.937980317   -0.000131497
  -0.001221078  -0.001221078   15.641997242


--------------------------thank youJaret, QiASU
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160128/0685cae1/attachment.html>


More information about the users mailing list