[Pw_forum] cp.x and "second dimension too small"

[Daniele Passerone]

Dear developers, 

I am trying to run cp.x [version 3.2.3] within ensemble dft for a molecule on a metallic surface.
Unfortunately I observe an error that has to do with the dimensions of the fft grid.

During the CG minimization of electronic states, I get

 
     from  rhoofr  : error #         9
      c second dimension too small

This has to do with the calculation of the self-consistent charge, but also inspecting the code I could not understand the origin of this behavior. 

Thank you for any help,
Daniele


This is my input file:


 &control                         
    calculation='cp'
    restart_mode='from_scratch'
    prefix='cp_mol' 
    pseudo_dir = './'
    outdir='./tmp'                
    nstep=5, iprint=20, isave=20,
    dt=10.0,
    wf_collect=.true.
    ndr=90, ndw=91, 
    verbosity='high' 
 / 
 &system
    ibrav=0, celldm(1) =39.9317, nat=9,ntyp=2,  
    ecutwfc = 20.0, ecutrho=160.,
    occupations='ensemble', smearing='fd', degauss=0.004,
    nspin=1,
    nelec=18
    nr1b=20,nr2b=20,nr3b=20
 / 
 &electrons
    conv_thr = 1.0e-8             
    electron_dynamics='damp', electron_damping=0.2,
    startingwfc='random', ampre=0.01,
    emass=700., emass_cutoff=3.,     
    orthogonalization='Gram-Schmidt'
    passop=0.3,
    ortho_max=15,
    n_inner =8
 startingwfc='random',
    ampre=0.02,
    tcg=.true.,
 /  
 &ions
  ion_dynamics = 'damp',
  ion_damping = 0.,
  ion_positions = 'from_input',
  greasp=1.0,
  ion_radius(1) = 1.8d0,
  ion_radius(2) = 1.8d0,
  ion_temperature = 'not_controlled',
/   
ATOMIC_SPECIES
 C  12.0107        C.pbe-rrkjus.UPF
 H   1.008       H.pbe-rrkjus.UPF
ATOMIC_POSITIONS alat
 H      0.36317733     0.11811776    -0.05126820 1 1 1 
 H      0.33347823     0.03794802    -0.07312380 1 1 1 
 C      0.34054779     0.05622752     0.02693170 1 1 1 
 C      0.34090358     0.07386291    -0.03630660 1 1 1 
 C      0.33055349    -0.01080546     0.04894040 1 1 1 
 H      0.30317609    -0.03849456     0.01423330 1 1 1 
 H      0.30576881    -0.01323450     0.09475600 1 1 1
 H      0.37723626    -0.03389693     0.05512170 1 1 1
 H      0.36108514     0.08926878     0.06142280 1 1 1
CELL_PARAMETERS
1 0 0
0.099994 0.582845 0
0 0 0.9797