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 < [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 *** namelist &inputpp no longer valid: please use &dos instead 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, > > / >
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