Dear All
I am trying to perform phonon calculations for NiO. But each time I try to
run the first step of the process I get the following error:
########################################################################################################################
# FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=-1)
# ERROR IN: iotk_scan_dat (iotk_dat+CHARACTER1_0.f90:546)
# CVS Revision: 1.27
# Dat not found
name=U_PROJECTION_TYPE
########################################################################################################################
The inputs are the following
For the Scf calculation:
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
wf_collect = .true.,
outdir = './tmp/' ,
pseudo_dir = '/home/velev/jv/qe-pseudo/' ,
prefix = 'nio1%' ,
verbosity = 'high'
/
&SYSTEM
ibrav = 0,
celldm(1) = 11.18772,
nat = 32,
ntyp = 3,
nspin = 2,
starting_magnetization(1) = 1,
starting_magnetization(2) = -1,
ecutwfc = 30.0 ,
ecutrho = 300.0 ,
lda_plus_u = .true.,
lda_plus_u_kind = 0
Hubbard_U(1) = 4.6,
Hubbard_U(2) = 4.6,
occupations = 'smearing' ,
degauss = 0.01 ,
smearing = 'methfessel-paxton' ,
/
&ELECTRONS
diagonalization='cg'
conv_thr = 1.0e-10,
mixing_beta = 0.1 ,
electron_maxstep = 500
/
CELL_PARAMETERS
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.43744
ATOMIC_SPECIES
NI 58.69 Ni.pbe-nd-rrkjus.UPF
Ni 58.69 Ni.pbe-nd-rrkjus.UPF
O 16.0 O.pbe-rrkjus.UPF
ATOMIC_POSITIONS (crystal)
NI 0.0 0.0 0.0
Ni 0.5 0.0 0.0
NI 0.0 0.5 0.0
Ni 0.5 0.5 0.0
Ni 0.25 0.25 0.25
Ni 0.25 0.75 0.25
NI 0.75 0.25 0.25
NI 0.75 0.75 0.25
Ni 0.0 0.0 0.5
NI 0.5 0.0 0.5
Ni 0.0 0.5 0.5
NI 0.5 0.5 0.5
NI 0.25 0.25 0.75
NI 0.25 0.75 0.75
Ni 0.75 0.25 0.75
Ni 0.75 0.75 0.75
O 0.25 0.25 0.0
O 0.25 0.75 0.0
O 0.75 0.25 0.0
O 0.75 0.75 0.0
O 0.0 0.0 0.25
O 0.5 0.0 0.25
O 0.0 0.5 0.25
O 0.5 0.5 0.25
O 0.25 0.25 0.5
O 0.25 0.75 0.5
O 0.75 0.25 0.5
O 0.75 0.75 0.5
O 0.0 0.0 0.75
O 0.5 0.0 0.75
O 0.0 0.5 0.75
O 0.5 0.5 0.75
K_POINTS (automatic)
10 10 7 0 0 0
For the Ph.in0:
Nio
&inputph
tr2_ph=1.0d-12,
prefix='nio1%',
ldisp=.true.,
nq1=10, nq2=10, nq3=10
amass(1)=58.6934,
amass(2)=58.6934
amass(3)=12.0107,
start_irr=0,
last_irr=0,
outdir='./tmp/',
fildyn='nio1%.dyn',
/
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