[Pw_forum] q2r.x error

[yelena]

here are my inputs:

SCF:  (and scf.fit)
&CONTROL
     prefix='gradat',
     calculation='scf',
     restart_mode='from_scratch',
     outdir = '/home/ipb167/Desktop/qegpup/RAD/adat' ,
     pseudo_dir = '/home/ipb167/Desktop/qegpup/pseudo' ,
     wf_collect=.true. ,
     (for scf fit: la2F = .true.,)
  /
  &SYSTEM
     ibrav= 4, celldm(1) = 8.88547, celldm(3)= 6.05,nat=7, ntyp= 2,
     ecutwfc = 65.0,
     ecutrho = 500,
     occupations='smearing',
     smearing='methfessel-paxton',
     degauss=0.02,
/
  &ELECTRONS
     conv_thr=1.D-12,
     diagonalization='david',
     mixing_mode='plain'
  /
ATOMIC_SPECIES
  C  12.0107  C.pz-rrkjus.UPF
Li  6.941    Li.pz-n-vbc.UPF

ATOMIC_POSITIONS (alat)
C       -0.000287941  -0.000498058   0.013098688
C        0.333533920  -0.000483797   0.013105745
C        0.500429204   0.288584179   0.013105588
C        0.333530274   0.577691141   0.013095976
C       -0.000293501   0.577676045   0.013105588
C       -0.167186538   0.288606830   0.013105745
Li       0.166628654   0.288609600   0.337907351


K_POINTS automatic
12 12 1 0 0 0   (for scf.fit  24 24 1 0 0 0)

ELPH input:
Electron-phonon coefficients for gradat
  &inputph
recover=.true. ,
   tr2_ph=1.0d-14,
   prefix='gradat',
   fildvscf='gradatelfon',
   amass(1)= 12.0107,
   amass(2)= 6.941,
   outdir = '/home/ipb167/Desktop/qegpup/RAD/adat' ,
   fildyn='gradatelph.dyn',
   electron_phonon='interpolated',
   trans=.true.,
   ldisp=.true.
   nq1=8, nq2=8, nq3=1
  /
And DYN:
Dynamical matrix file

   2    7  4  8.8854700  0.0000000  6.0500000  0.0000000  0.0000000  
0.0000000
            1  'C   '    10947.0833589781
            2  'Li  '    6326.33448464010
     1    1     -0.0002879410     -0.0004980580      0.0130986880
     2    1      0.3335339200     -0.0004837970      0.0131057450
     3    1      0.5004292040      0.2885841790      0.0131055880
     4    1      0.3335302740      0.5776911410      0.0130959760
     5    1     -0.0002935010      0.5776760450      0.0131055880
     6    1     -0.1671865380      0.2886068300      0.0131057450
     7    2      0.1666286540      0.2886096000      0.3379073510


Best,
J.

On 27 Oct 2013 13:01, Lorenzo Paulatto wrote:
> On 10/27/2013 11:14 AM, yelena wrote:
>> Thank you very much for the answer!
>> So will using larger q grid fix this problem in next calculation?
>
> It may just be a problem with the dynamical matrix files that you
> provided. Did you compute the grid by hand? Did you provide the list 
> of
> files by hand?
>
> best
>
>> Is there anyway to bypass this issue in existing results? and 
>> calculate
>> lambda and Tc?
>
> Send the input files you are using and the header of the dyn files to
> this list for more accurate answers.
>
> best regards