[Pw_forum] VC-RELAX not converged

[Máximo Ramírez]

Hello Amir,


You can try the following:


Use more denser k-points

Grater value for nstep and electron_maxstep

Also you can use lesser value for mixing_beta


El 18/07/16 a las 11:40, Mofrad, Amir Mehdi (MU-Student) escribió:
>
> Dear all, 
>
>
> I want to do a cell optimization but I keep getting the same error: 
>
>  task #         2
>      from ggen : error #         4
>      g-vectors missing !
>
> Here is my input file in case you might need to take a look at:
>  &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 = 42,
>                         ntyp = 4,
>                      ecutwfc = 35 ,
>                      ecutrho = 350 ,
>  /
>  &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
>     Al  26.981539 Al.pbe-n-rrkjus_psl.0.1.UPF
>    Na   22.989769 Na.pbe-sp-van_ak.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
> Al   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   1.33074   1.33074   1.33074
> Na   7.51726   7.51726   1.33074
> Na   7.51726   1.33074   7.51726
> Na   1.33074   7.51726   7.51726
> Na   5.75474   5.75474   5.75474
> Na   3.09326   3.09326   5.75474
>
> K_POINTS automatic
>  2 2 2   1 1 1
>  
> Any help would be thoroughly appreciated.
>
>
> Best,
>
>
> Amir M. Mofrad    
>
> Graduate Research Assistant     
>
> Chemical Engineering Department
>
> University of Missouri
>
>
>
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-- 

Máximo Ramírez

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