[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