[Pw_forum] XSpectra error

[Shize Yang]

Hi,

I have some error in running XSpectra simulations.

I have compiled QE 6.1 successfully and done some XSpectra examples.
So I change to my own structure. I did the scf run successfully. Since I am
simulating the Ni absorption edge, I used the psedopotential for NiO
example and also used the same core wavefunction file of Ni.wfc in the
example calculation. I started the Xspectra and some error pop up. The
output stopped at "Reading core wavefunction file for the absorbing atom".
I tried both mpirun and serial running. The error message is similar. The
program seems to be not able to read in the wavefunction file. It is really
a weird error.

Please check the inputs.

XSpectra INPUT

 &input_xspectra
    calculation='xanes_dipole',
    prefix='/04pc',
    edge='K',
    outdir='./tmp_out',
    xniter=1000,
    xcheck_conv=50,
    xepsilon(1)=1.0,
    xepsilon(2)=0.0,
    xepsilon(3)=0.0,
    xiabs=333,
    x_save_file='xspectra_dip.sav',
    xerror=0.001,
 /
 &plot
    xnepoint=1000,
    xgamma=0.8,
    xemin=-20.0,
    xemax=90.0,
    terminator=.true.,
    cut_occ_states=.true.,
 /
 &pseudos
    filecore='Ni.wfc',
    r_paw(1)=1.5,
 /
 &cut_occ
    cut_desmooth=0.1,
 /
1 1 1 0 0 0


SCF INPUT

&CONTROL
    calculation = 'scf'
    restart_mode='from_scratch',
    tprnfor = .true.
    prefix='04pc'
    pseudo_dir = "~/bin/qe-pseudo"
    outdir='./tmp_out'
/

&SYSTEM
    a     =  2.50000e+01,
    ibrav = 1,
    nat   = 57,
    ntyp  = 4
    ecutwfc= 50.0,
    nspin=2
    tot_charge = 1,
    tot_magnetization = 4.0
    nbnd=200

    occupations = 'smearing' ,
    degauss = 0.01D0 ,
    smearing = 'methfessel-paxton' ,
/
&electrons
    diagonalization='david'
    mixing_mode = 'plain'
    mixing_beta = 0.3
    conv_thr =  1.0d-6
    startingwfc='atomic'
    electron_maxstep =200
/
ATOMIC_SPECIES
C      12.01070  C.pbe-hgh.UPF
H       1.00794  H.pbe-hgh.UPF
Ni     58.69340  Ni_PBE_TM_2pj.UPF
N      14.00674  N.pbe-hgh.UPF



-- 
Shize Yang, PhD
Room 208, 4515, STEM Group, MSTD, ORNL
PO BOX 2008 MS6071 OAK RIDGE TN 37831-6071
Email: ananyjlo at gmail.com
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