[QE-users] phonon dispersion of alumina

[Jakob Kraus]

Dear QE users,


I've tried calculating the phonon dispersion of alumina using the 
following input

1. SCF input

&CONTROL
    calculation      = 'scf'
    title            = 'alumina_vib'
    tstress          = .true.
    tprnfor          = .true.
    outdir           = './'
    prefix           = 'alumina'
    pseudo_dir       = '/home/kraus/theos_pp/pz.0.3.1/PSEUDOPOTENTIALS_NC'
/
&SYSTEM
    ibrav            = 4
    ecutwfc          = 190
    occupations      = 'fixed'
    nspin            = 1
    ntyp             = 2
    nat              = 30
    celldm(1)        = 8.933132276630042
    celldm(3)        = 2.72579386149547
/
&ELECTRONS
    electron_maxstep = 300
    conv_thr         = 1e-08
    mixing_beta      = 0.7
/


ATOMIC_SPECIES
Al 26.9815385 Al.pz-n-nc.UPF
O 15.999 O.pz-nc.UPF

K_POINTS automatic
3 3 3  0 0 0

ATOMIC_POSITIONS angstrom
Al 0.0000000000 0.0000000000 4.5343722600
Al 0.0000000000 0.0000000000 8.3510277400
Al 0.0000000000 0.0000000000 1.9083277400
Al 0.0000000000 0.0000000000 10.9770722600
Al 2.3636286361 1.3646143367 8.8294626420
Al 2.3636286361 1.3646143367 12.6461181220
Al 2.3636286361 1.3646143367 6.2034181220
Al 2.3636286361 1.3646143367 2.3867626420
Al -0.0000236360 2.7292696123 0.2392818780
Al -0.0000236360 2.7292696123 4.0559373580
Al -0.0000236360 2.7292696123 10.4986373580
Al -0.0000236360 2.7292696123 6.6819818780
O 1.4458644506 0.0000000000 3.2213500000
O 3.2813455494 0.0000000000 9.6640500000
O -0.7229322253 1.2521553446 3.2213500000
O -1.6406727747 2.8417286044 9.6640500000
O 1.6406727747 2.8417286044 3.2213500000
O 0.7229322253 1.2521553446 9.6640500000
O 3.8094930867 1.3646143367 7.5164403820
O 0.9177169134 1.3646143367 1.0737403820
O 1.6406727747 2.6168106202 7.5164403820
O 3.0865608614 0.1124589921 1.0737403820
O 1.6406491387 0.1124589921 7.5164403820
O 3.0865372253 2.6168106202 1.0737403820
O 1.4458880867 2.7292696123 11.8116596180
O -1.4458880866 2.7292696123 5.3689596180
O -0.7229558613 3.9814249569 11.8116596180
O 0.7229322253 1.4770733288 5.3689596180
O -0.7229322253 1.4770733288 11.8116596180
O 0.7229558614 3.9814249569 5.3689596180


2. phonon input

&INPUTPH
     tr2_ph      =   1.D-14
     prefix      =   'alumina'
     outdir      =   './'
     fildyn      =   'matdyn'
     ldisp       =   .true.
     nq1         =   3
     nq2         =   3
     nq3         =   3
/


While the SCF calculation went smoothly, I received the following error 
for the phonon calculation:


      Alpha used in Ewald sum =   2.8000
      PHONON       :     20.92s CPU     39.41s WALL


      Electric Fields Calculation

  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      Error in routine davcio (30):
      error writing file "./_ph0/alumina.ebar1"


I'm very grateful for any help you can offer.


Best regards,


Jakob Kraus


Institute of Theoretical Physics, TU Bergakademie Freiberg