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

[Reza Shojaei]

Dear Gerardo,

To my knowledge,   QE v.5.2.1 has significant problems. try the newest
release of QE.

Reza


On Wednesday, December 5, 2018, Gerardo Valadez Huerta <
valadez at ift.uni-hannover.de> wrote:

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 *** namelist &inputpp no longer valid: please use &dos instead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