[Pw_forum] question about grain boundary morphology relaxation

[Shenli Zhang]

Name: Shenli Zhang
Affiliation: University of California, Davis

Hi,

I want to carry out a structure relaxation on sigma5 ZrO2 grain boundary
system. When I run my input file, it shows an error message: Error in
routine iosys (1): invalid dual?
I can't figure out what is wrong. Would you please help me with that?
I paste my input parameters in the following (I omit most of atom positions
here because there are 468 atoms in total).

Thank you!

#-----------------------Input file------------------------
&control
    calculation = 'relax'
    pseudo_dir = './',
    outdir='./',
    disk_io='none'
/
 &system
    ibrav=8, celldm(1)=30.2974,celldm(2)=4,celldm(3)=0.3162,
    nat=468, ntyp=2,
    ecutwfc =40, ecutrho=6
/
 &electrons
    diagonalization='david'
    mixing_mode = 'plain'
    mixing_beta = 0.7
    conv_thr =  1.0d-8
/
 &ions
    ion_dynamics = 'bfgs'
pot_extrapolation="second_order"
    wfc_extrapolation="second_order"
/
ATOMIC_SPECIES
Zr 1.0 Zr.pbe-nsp-van.UPF
O  1.0 O.pbe-van_bm.UPF
ATOMIC_POSITIONS {bohr}
 Zr        6.05951        63.6249        0
 Zr        1.51488        65.1397        4.79047
 ...
K_POINTS { automatic }
20 20 20 0 0 0


-- 
Shenli Zhang

Graduate Student of Materials Science
University of California, Davis
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