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