Hi everyone,<br>
<br>
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:<br>
<br>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
     from init : error #         1<br>
      missing q-point(s)!<br>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
the two input files <br>
<br>
<br>
<a href="http://C.scf.in">C.scf.in</a>:<br>
--------------------------------------------------------------------<br>
 &control<br>
    calculation='scf'<br>
    restart_mode='from_scratch',<br>
    prefix='c_ph',<br>
    pseudo_dir = '/dsgpfs/jayan/celph',<br>
    outdir='/dsgpfs/jayan/scratch',<br>
    wf_collect=.true.<br>
 /<br>
 &system<br>
    ibrav=  0, celldm(1) =4.628,nat=2,ntyp= 1,<br>
    ecutwfc =30.0,<br>
    occupations='smearing', smearing='methfessel-paxton', degauss=0.02,<br>
 /<br>
 &electrons<br>
    conv_thr =  1.0d-10<br>
    mixing_beta = 0.7<br>
 /<br>
ATOMIC_SPECIES<br>
 C  12.0107  C_nc<br>
ATOMIC_POSITIONS (alat)<br>
C  0.0000000000    0.0000000000     0.0000000000<br>
C  0.5773502693    0.0000000000     0.0000000000<br>
K_POINTS {automatic}<br>
 12 12 1 0 0 0<br>
CELL_PARAMETERS {hexagonal}<br>
  0.866025404   -0.500000000    0.000000000<br>
  0.000000000    1.000000000    0.000000000<br>
  0.000000000    0.000000000    6.000000000<br>
<br>
<br>
<a href="http://C.elph.in">C.elph.in</a>:<br>
--------------------------------------------------------------------<br>
 &inputph<br>
  tr2_ph=1.0d-14,<br>
  prefix='c_ph',<br>
  amass(1)=12.0107,<br>
  outdir='/dsgpfs/jayan/scratch',<br>
  fildyn='c_ph.dyn',<br>
  ldisp=.true.,<br>
  nq1=4,nq2=4,nq3=1<br>
 /<br>
0.000 0.0000 0.00000<br>
--------------------------------------------------------------------<br>
<br>
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:<br>
--------------------------------------------------------------------------------------------------------------<br>
<br>
DCFT3 : 2538-2030<br>
The transform length (ARG NO. 9) is not an allowed value. The next higher<br>
allowed value is (2).<br>
<br>
--------------------------------------------------------------------------------------------------------------<br>
It seems that there are something wrong with the fft transform. Can
anybody here give me some help? Your help is greatly appreciated!<br>
<br>
Jia-An Yan<br>
<br>