On Wed, Dec 5, 2018 at 5:44 PM Reza Shojaei <[email protected]> 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 < > [email protected]> 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 *** namelist &inputpp no longer valid: please use &dos instead 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, >> >> / >> > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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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