[QE-users] 'q not allowed' error in phonon dispersioncalculations

[jibiaoli]

Dear Fabrizio Cossu,


I followed your suggestion and specified q points in the input 2, but I got another error
     Parallel version (MPI), running on     1 processors
     MPI processes distributed on     1 nodes
     reading grid info from file C_hc.disp.dyn0    
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine q2r (1):
      nr1 wrong or missing
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...
Do you have any idea to make everything right?


Best


Jibiao Li
Yangtze Normal University, China


input 1: C_hc.vc.inp
 &CONTROL
                 calculation = 'vc-relax' ,
                restart_mode = 'from_scratch' ,
                      outdir = './' ,
                  pseudo_dir = '/home/jibiaoli/pseudo/' ,
                      prefix = 'C_hc' ,
                     disk_io = 'high' ,
 /
 &SYSTEM
                       ibrav = 4,
                   celldm(1) = 4.7126,
                   celldm(3) = 8.41,
                         nat = 2,
                        ntyp = 1,
                     ecutwfc = 41 ,
                     ecutrho = 410 ,
                 occupations = 'smearing' ,
                     degauss = 0.05D0 ,
                    smearing = 'methfessel-paxton' ,
                    vdw_corr = 'grimme-d2' ,
             assume_isolated = '2D',
 /
 &ELECTRONS
                 mixing_beta = 0.3D0 ,
             diagonalization = 'david' ,
 /
 &IONS
                ion_dynamics = 'bfgs' ,
 /
 &CELL
               cell_dynamics = 'bfgs' ,
                 cell_dofree = '2Dxy' ,
 /
ATOMIC_SPECIES
   C   12.01  C.pbe-n-kjpaw_psl.1.0.0.UPF 
ATOMIC_POSITIONS angstrom 
   C      1.246899765    0.719897900    0.000000000        
   C      0.000000000    0.000000000    0.000000000    0  0  0 
K_POINTS automatic 
  9 9 1   0 0 0 



input 2: C_hc.ph.disp.inp
Phonon dispersions for graphene
 &inputph
  tr2_ph=1.0d-14,
  prefix='C_hc',
  outdir='./',
  alpha_mix(1)=0.15,
  fildyn='C_hc.disp.dyn',
  ldisp=.true.,
 ! nq1=8, nq2=8, nq3=1,
 /
12

        0.0000000   0.0000000   0.0000000   1
        0.0000000   0.1283001   0.0000000   2
        0.0000000   0.2566001   0.0000000   3
        0.0000000   0.3849002   0.0000000   4
        0.0000000   0.5132002   0.0000000   5
        0.1111111   0.1924501   0.0000000   6
        0.1111111   0.3207501   0.0000000   7
        0.1111111   0.4490502   0.0000000   8
        0.1111111   0.5773503   0.0000000   9
        0.2222222   0.3849002   0.0000000   10
        0.2222222   0.5132002   0.0000000   11
        0.3333333   0.5773503   0.0000000   12




input 3: q2r.in
 &input
  zasr='simple',  fildyn='C_hc.disp.dyn', flfrc='C881.fc', loto_2d=.true.,
 /


input 4: matdyn.in
 &input
    asr='simple', 
    flfrc='C881.fc', flfrq='C.freq', q_in_band_form=.true., loto_2d=.true.,
 /
 4
  0.00000000 0.00000000 0.0   40
  0.33333333 0.57735027 0.0   20
  0.00000000 0.57735027 0.0   30
  0.00000000 0.00000000 0.0   1


input 5: plotband.in
C.freq
0 1650
freq.disp.plot
freq.disp.ps
0.0
50.0 0.0




------------------ Original ------------------
From:  "Fabrizio Cossu"<fabrizio.cossu at apctp.org>;
Date:  Fri, Dec 28, 2018 01:19 PM
To:  "users"<users at lists.quantum-espresso.org>;

Subject:  Re: [QE-users] 'q not allowed' error in phonon dispersioncalculations



   Dear Jibiao Li,the q-grid must be a subset of the k-grid.


   Regards,
   Fabrizio Cossu
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