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*** namelist &inputpp no longer valid: please use &dos instead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