[Pw_forum] vc-relax_ERROR

[Mofrad, Amir Mehdi (MU-Student)]

Dear all QE users and developers,

I want to do a "vc-relax" calculation, however I get the following error:

task #         0
     from scale_h : error #         1
     Not enough space allocated for radial FFT: try restarting with a larger cell_factor.


And here is also my input file:

 &CONTROL
                 calculation = 'vc-relax' ,
                restart_mode = 'from_scratch' ,
                  wf_collect = .true. ,
                      outdir = './scratch' ,
                      wfcdir = './scratch' ,
                  pseudo_dir = '/global/espresso/pseudo' ,
                      prefix = 'SOD' ,
                   verbosity = 'high' ,
               etot_conv_thr = 1e-5 ,
               forc_conv_thr = 1e-4 ,
                       nstep = 50 ,
                     tstress = .true. ,
                     tprnfor = .true. ,
 /
 &SYSTEM
                       ibrav = 0,
                         nat = 36,
                        ntyp = 2,
                     ecutwfc = 15 ,
                     ecutrho = 150 ,
 /
 &ELECTRONS
            electron_maxstep = 100,
                    conv_thr = 3e-8 ,
                 mixing_mode = 'plain' ,
                 mixing_beta = 0.7 ,
             diagonalization = 'david' ,
 /
 &IONS
                ion_dynamics = 'bfgs' ,
            trust_radius_ini = 0.5 ,
 /
&CELL
        cell_dynamics = 'bfgs',
/
CELL_PARAMETERS bohr
    16.720296750    0.000000000    0.000000000
     0.000000000   16.720296750    0.000000000
     0.000000000    0.000000000   16.720296750
ATOMIC_SPECIES
   Si   28.08600  Si.pbe-n-rrkjus_psl.0.1.UPF
    O   15.99940  O.pbe-n-rrkjus_psl.0.1.UPF
 ATOMIC_POSITIONS angstrom
   Si      2.212000000    0.000000000    4.424000000
   Si      6.636000000    0.000000000    4.424000000
   Si      4.424000000    2.212000000    0.000000000
   Si      4.424000000    6.636000000    0.000000000
   Si      0.000000000    4.424000000    2.212000000
   Si      0.000000000    4.424000000    6.636000000
   Si      2.212000000    4.424000000    0.000000000
   Si      6.636000000    4.424000000    0.000000000
   Si      0.000000000    2.212000000    4.424000000
   Si      0.000000000    6.636000000    4.424000000
   Si      4.424000000    0.000000000    2.212000000
   Si      4.424000000    0.000000000    6.636000000
    O      1.208640000    3.838260000    1.318350000
    O      7.639360000    5.009740000    1.318350000
    O      7.639360000    3.838260000    7.529650000
    O      1.208640000    5.009740000    7.529650000
    O      1.318350000    1.208640000    3.838260000
    O      1.318350000    7.639360000    5.009740000
    O      7.529650000    7.639360000    3.838260000
    O      7.529650000    1.208640000    5.009740000
    O      3.838260000    1.318350000    1.208640000
    O      5.009740000    1.318350000    7.639360000
    O      3.838260000    7.529650000    7.639360000
    O      5.009740000    7.529650000    1.208640000
    O      8.262260000    5.632640000    5.742350000
    O      0.585740000    3.215360000    5.742350000
    O      8.262260000    3.215360000    3.105650000
    O      0.585740000    5.632640000    3.105650000
    O      5.632640000    5.742350000    8.262260000
    O      3.215360000    5.742350000    0.585740000
    O      3.215360000    3.105650000    8.262260000
    O      5.632640000    3.105650000    0.585740000
    O      5.742350000    8.262260000    5.632640000
    O      5.742350000    0.585740000    3.215360000
    O      3.105650000    8.262260000    3.215360000
    O      3.105650000    0.585740000    5.632640000
K_POINTS automatic
  4 4 4   1 1 1


Any help would be appreciated.


Amir M. Mofrad

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