[Pw_forum] Electron-phonon interaction ...

[Amit Kumar]

 Respected Sir,

 I think the error is not so simple.
 Because I did all what you think a student is supposed to
 do before posting a problem.

 Here is my input ------>

  cat > hexagonal_2D_sample.scf.fit.in << EOF
 &control
    calculation='scf'
    restart_mode='from_scratch',
    prefix='hexa',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
    tstress = .true.
    tprnfor = .true.
/
 &system
    ibrav = 4,
    celldm(1) = 4.16,
    celldm(3) = 16.0,
    nat = 2,
    ntyp = 1,
    ecutwfc =40.0,
    ecutrho = 240.0,
    occupations='smearing',
    smearing='methfessel-paxton',
    degauss=0.01,
    la2F = .true.,
 /
 &electrons
    conv_thr =  1.0d-8
    mixing_beta = 0.7

ATOMIC_POSITIONS (angstrom)
 A       0.000000000   0.001189495   0.000000000
 A       0.000000000   1.418810505   0.000000000

 K_POINTS {automatic}
 32 32 4

 ****************************************************************************
 Same input file for SCF calculation only with out  la2F flag and
 with

 K_POINTS {automatic}
 8 8 1
*****************************************************************************
cat > hexagonal_2D_sample.elph.in << EOF
Electron-phonon coefficients for  2D hexagoanl sample
 &inputph
  tr2_ph=1.0d-10,
  prefix='hexa',
  fildvscf='hexadv',
  amass(1)=58.9332,
  outdir='$TMP_DIR/',
  fildyn='hexa.dyn',
  elph=.true.,
  trans=.true.,
  ldisp=.true.
  nq1=4, nq2=4, nq3=1
 /
EOF
$ECHO "  running the el-ph calculation...\c"

*******************************************************************************************************

 I have checked for several combinations of  K_POINTS and nq1, nq2 and nq3
also.
 But I' still getting the same error.

 Looking forward to your kind help.


 Regards,
 Amit


As for the answer to the question below and similar ones
  (e.g. when the error is followed by a message from the code)
  I can advice the first debugging/input_check step:

  -- goto the code and find sobroutine which gives the error
     or grep the error message in the source by making for instance
     grep -i "cannot remap grid on k-point list" ./*/*.f90 (or PH/*.f
90)
  -- if you find that place, you may see "a hint"

   -- You think what are "k1,k2,k3" in the code. You find that you sh
ould
      specify these numbers as zero in the input (otherwise there
      are problems with the symmetry... because somebody -- read Gosi
a
      in this case -- was lazy to solve it).
   -- You change your input, and if it still doesn't work.... you sen
d us
      your input..
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