[Pw_forum] too many g-vectors

[Mofrad, Amir Mehdi (MU-Student)]

Dear all QE users and developers,


I want to do a cell optimization (vc-relax) but I keep getting the following error:

 task #         0
     from ggen : error #       150
     g-vectors missing !
I also have tried changing the ecutwfc as well yet, It gives me the same error. When I look at the output file it seems that it has finished the optimization but it's not able to run the last SCF step using the final coordinates. Also when I visualize it in Xcrysden, the structure distorts significantly which may not be reasonable.

Here is my input file in case you might need to take a look at. Any help would be thoroughly appreciated.

 &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 = 41,
                        ntyp = 4,
                     ecutwfc = 60 ,
                     ecutrho = 240 ,
 /
 &ELECTRONS
            electron_maxstep = 100,
                    conv_thr = 3e-8 ,
                 mixing_mode = 'plain' ,
                 mixing_beta = 0.2 ,
             diagonalization = 'david' ,
 /
 &IONS
                ion_dynamics = 'bfgs' ,
            trust_radius_ini = 0.5 ,
/
&CELL
        cell_dynamics='bfgs',
        cell_factor=6,
 /
CELL_PARAMETERS angstrom
     9.000    0.000    0.000
     0.000    9.000    0.000
     0.000    0.000    9.000
ATOMIC_SPECIES
   Si   28.08600  Si.pz-hgh.UPF
    O   15.99940  O.pz-hgh.UPF
    Al  26.981539 Al.pz-hgh.UPF
    Na  22.989769 Na.pz-hgh.UPF
ATOMIC_POSITIONS angstrom
Si   2.21200   0.00000   4.42400
Si   6.63600   0.00000   4.42400
Si   4.42400   2.21200   0.00000
Si   4.42400   6.63600   0.00000
Si   0.00000   4.42400   2.21200
Si   0.00000   4.42400   6.63600
Si   2.21200   4.42400   0.00000
Al   6.63600   4.42400   0.00000
Al   0.00000   2.21200   4.42400
Al   0.00000   6.63600   4.42400
Al   4.42400   0.00000   2.21200
Al   4.42400   0.00000   6.63600
O   1.20864   3.83826   1.31835
O   7.63936   5.00974   1.31835
O   7.63936   3.83826   7.52965
O   1.20864   5.00974   7.52965
O   1.31835   1.20864   3.83826
O   1.31835   7.63936   5.00974
O   7.52965   7.63936   3.83826
O   7.52965   1.20864   5.00974
O   3.83826   1.31835   1.20864
O   5.00974   1.31835   7.63936
O   3.83826   7.52965   7.63936
O   5.00974   7.52965   1.20864
O   8.26226   5.63264   5.74235
O   0.58574   3.21536   5.74235
O   8.26226   3.21536   3.10565
O   0.58574   5.63264   3.10565
O   5.63264   5.74235   8.26226
O   3.21536   5.74235   0.58574
O   3.21536   3.10565   8.26226
O   5.63264   3.10565   0.58574
O   5.74235   8.26226   5.63264
O   5.74235   0.58574   3.21536
O   3.10565   8.26226   3.21536
O   3.10565   0.58574   5.63264
Na   7.51726   1.33074   7.51726
Na   1.33074   7.51726   7.51726
Na   5.75474   5.75474   5.75474
Na   5.75474   3.09326   3.09326
Na   3.09326   5.75474   3.09326

K_POINTS automatic
  2 2 2   1 1 1


P.S. When I do the same simulation with relax instead of vc-relax it runs well without any error. However, my task is to do cell optimization (vc-relax) rather than geometry optimization (relax) .



Best,



Amir M. Mofrad

University of Missouri
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