[Pw_forum] Error while trying to calculate phonons on a grid

Giovanni Baez gbaez89 at gmail.com
Thu Jan 10 19:07:44 CET 2013


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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