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
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