[Pw_forum] XSpectra error

[Lorenzo Paulatto]

Hello, is the Ni.wfc in the pseudopotential directory? And how did you
generate it?

-- 
Lorenzo Paulatto
Written on a virtual keyboard with real fingers

On 17 Jun 2017 5:01 a.m., "Shize Yang" <ananyjlo at gmail.com> wrote:

> 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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