[Pw_forum] electron-phonon interaction error.

[Y. L. Li]

Dear all,

I calculate el-ph interaction using espresso-5.0.1 package. My input file is Ok, which is confirmed by Xcrysden code. I got a2fq2r.* file at each q point selected. I noticed that large dynamical matrix elements were obtained, while all elements are zero at some point.  I think this is unnormal. 

For example, at G point, It is

  5.000000000000000E-003  0.762532099281104        6.62981783474504
           1

     Dynamical  Matrix in cartesian axes

     q = (    0.000000000   0.000000000   0.000000000 )

    1    1
137.60553244  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000  137.79644417  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000    0.00000000  0.00000000  137.58884974  0.00000000
    1    2
137.54385366  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000  137.31507421  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000    0.00000000  0.00000000  137.52874532  0.00000000
    1    3
137.50539357  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000  137.54339987  0.00000000    0.02295830  0.00000000
  0.00000000  0.00000000    0.01311991  0.00000000  137.55061180  0.00000000
    1    4
137.58193625  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000  137.55989359  0.00000000    0.02824413  0.00000000
  0.00000000  0.00000000    0.01505453  0.00000000  137.55171888  0.00000000
    1    5
137.50539357  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000  137.54339987  0.00000000   -0.02295830  0.00000000
  0.00000000  0.00000000   -0.01311991  0.00000000  137.55061180  0.00000000
................
...............

At second point calculated, it is
  5.000000000000000E-003  0.762532099268857        6.62981783246344
           2

     Dynamical  Matrix in cartesian axes

     q = (    0.000000000   0.000000000   0.258285840 )

    1    1
  0.00000000  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
    1    2
  0.00000000  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
    1    3
  0.00000000  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
    1    4
  0.00000000  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
    1    5
  0.00000000  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
.........................
.........................

DO you meet this case? Could you tell me the reason or how to correct it? 

Part parameters in fit.in file are
&system
ibrav= 0, celldm(1)=9.37471363, nat= 6, ntyp= 2,nbnd = 36,
ecutwfc =50.0, ecutrho = 500, occupations='smearing',smearing='mp',
degauss=0.04, la2F=.true.
/
&electrons
conv_thr = 1.0d-11
mixing_beta = 0.4
/ 
................
part parameters in ph.in file:

.Electron-phonon coefficients for src2
 &inputph
  tr2_ph=1.0d-14,
  prefix='lll',
  alpha_mix(1)=0.4,
  fildvscf='**dv',
  outdir='./tmp/',
  fildyn='111.dyn',
  electron_phonon='interpolated',
  trans=.true.,
  ldisp=.true.
  nq1=4, nq2=4, nq3=4
 /


Many thanks 

Yanling

Institute of solid state physics, P.R. China. 


------
ISSP


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