[QE-users] ZnO Dos calculation Error in routine dos (1)

[Gerardo Valadez Huerta]

Dear QE Users,

 

I am trying to calculate Zincoxide. I have run the ZnO.scf.in and the
ZnO.nscf.in scripts successfully (see below). However, trying to run the
ZnO.dos.in script, following error appears:

 

     Serial version

*** namelist &inputpp no longer valid: please use &dos instead

 

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%

     Error in routine dos (1):

     reading dos namelist

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%

 

     stopping ...

 

I am using QE v.5.2.1 (svn rev. 11841) in Windows 10

 

Do you have any suggestions? Thank you very much

 

Gerardo

 

Scripts

 

ZnO.scf.in

 

 

&control

  calculation = 'scf',

  restart_mode = 'from_scratch',

  pseudo_dir = '../../Pseudo/' ,

  prefix = 'ZnO',

/

&system

  ibrav = 4,

  celldm(1) = 6.139719,

  celldm(3) = 1.602650,

  nat = 4,

  ntyp = 2,

  ecutwfc = 40.0,

  ecutrho = 480.0,

  occupations = 'smearing'

  degauss = 0.00735,

  smearing = 'marzari-vanderbilt'

/

&electrons

  mixing_beta = 0.7,

  conv_thr = 1.D-8,

/

ATOMIC_SPECIES

Zn 65.370 Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF 

O  15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS (crystal)

Zn 0.0000 0.0000 0.000

Zn 0.3334 0.6667 0.500

O  0.0000 0.0000 0.375

O  0.6667 0.3334 0.875    

K_POINTS automatic

12 12 12 0 0 0

 

ZnO.nscf.in

 

 

&control

  calculation = 'nscf',

  restart_mode = 'from_scratch',

  pseudo_dir = '../../Pseudo/' ,

  prefix = 'ZnO',

/

&system

  ibrav = 4,

  celldm(1) = 6.139719,

  celldm(3) = 1.602650,

  nat = 4,

  ntyp = 2,

  ecutwfc = 40.0,

  ecutrho = 480.0,

  occupations = 'tetrahedra'

  ! noncolin = .true.,

  ! lspinorb= .true.,

/

&electrons

  mixing_beta = 0.7,

  conv_thr = 1.D-8,

/

ATOMIC_SPECIES

Zn 65.370 Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF 

O  15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS (crystal)

Zn 0.0000 0.0000 0.000

Zn 0.3334 0.6667 0.500

O  0.0000 0.0000 0.375

O  0.6667 0.3334 0.875    

K_POINTS automatic

12 12 12 0 0 0

 

 

ZnO.dos.in

 

 

&dos

  prefix = 'ZnO',

  emin=-9.0,

  emax=16.0,

/

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