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

[Paolo Giannozzi]

On Wed, Dec 5, 2018 at 5:44 PM Reza Shojaei <shojaei81 at gmail.com> wrote:

>
> To my knowledge,   QE v.5.2.1 has significant problems.
>

To my knowledge, none especially serious, and none especially related to
this specific case.

Errors "reading namelists" are invariably due to
- misspelled or misused or nonexistent variables
- bad namelist syntax
- strange characters in namelists (tabulators, NULLs, CR/LF, Windows quotes
instead of plain ones, ....)
- occasionally, missing EOL after the namelist

Paolo

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 *** namelist &inputpp no longer valid: please use &dos instead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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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