[Pw_forum] problems in the el-ph/phonon calculations

[Jia-An Yan]

Hi everyone,

I am performing an el-phonon/phonon calculation on a 2d hexagonal lattice. I
use ibrav=0 to specify the structure. However, it seems that there are
something wrong with the calculations. In the el-phonn/phonon output file,
the q point list always misss some points. Although it is ok with the
calculations, the next q2r part complains the following error message:

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from init : error #         1
      missing q-point(s)!
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

the two input files


C.scf.in:
--------------------------------------------------------------------
 &control
    calculation='scf'
    restart_mode='from_scratch',
    prefix='c_ph',
    pseudo_dir = '/dsgpfs/jayan/celph',
    outdir='/dsgpfs/jayan/scratch',
    wf_collect=.true.
 /
 &system
    ibrav=  0, celldm(1) =4.628,nat=2,ntyp= 1,
    ecutwfc =30.0,
    occupations='smearing', smearing='methfessel-paxton', degauss=0.02,
 /
 &electrons
    conv_thr =  1.0d-10
    mixing_beta = 0.7
 /
ATOMIC_SPECIES
 C  12.0107  C_nc
ATOMIC_POSITIONS (alat)
C  0.0000000000    0.0000000000     0.0000000000
C  0.5773502693    0.0000000000     0.0000000000
K_POINTS {automatic}
 12 12 1 0 0 0
CELL_PARAMETERS {hexagonal}
  0.866025404   -0.500000000    0.000000000
  0.000000000    1.000000000    0.000000000
  0.000000000    0.000000000    6.000000000


C.elph.in:
--------------------------------------------------------------------
 &inputph
  tr2_ph=1.0d-14,
  prefix='c_ph',
  amass(1)=12.0107,
  outdir='/dsgpfs/jayan/scratch',
  fildyn='c_ph.dyn',
  ldisp=.true.,
  nq1=4,nq2=4,nq3=1
 /
0.000 0.0000 0.00000
--------------------------------------------------------------------

The code is ok with example07. In addition, I also run nscf calculation
separately for each q-point and generate the needed dyn files,  when running
the q2r.x, I got  the following error:
--------------------------------------------------------------------------------------------------------------

DCFT3 : 2538-2030
The transform length (ARG NO. 9) is not an allowed value. The next higher
allowed value is (2).

--------------------------------------------------------------------------------------------------------------
It seems that there are something wrong with the fft transform. Can anybody
here give me some help? Your help is greatly appreciated!

Jia-An Yan
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