Dear everybody,
I have been trying to generate XANES-spectra for copper covalently incorporated
into the framework of the zeotype, SAPO-34. Copper in these structures are
covalently bound to 4 oxygen atoms and is assumed to be divalent. The
calculated XANES that i obtained look very little like the XANES of copper and
in some cases a sharp peak occurs at 0eV. I'm unfamiliar with XSPECTRA and QE
in general, so I'm not sure what's wrong.
To obtained these specra I first generated two ultrasoft(US)
pseudopotentials(PP), with and without a core hole. I then did the scf
calculation, using a geometry optimized unit cell containing 1 Cu, using the
copper PP with a core hole. The core wavefunction was extracted from the copper
PP without a core hole. Finally the XANES was generated. In addition, I have
also tried using NC PP, but the results were still poor.
Below you can see the input for the generation of PP, SCF-calculation and XANES
generation. Any comment or help would be much appreciated.
Best regards
Anders Hutcheson
-----------------------------------------
------PP-generation without core hole:
&input
title='Cu',
zed=29.,
rel=1,
config='[Ar] 3d9.5 4s1.5 4p0.0',
iswitch=3,
dft='PBE'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Cu.pbe-dn-kjpaw_psl.0.2.UPF',
author='ADC',
lloc=-1,
rcloc=1.9,
which_augfun='BESSEL',
rmatch_augfun=1.8,
nlcc=.true.,
rcore=0.7,
tm=.true.
lgipaw_reconstruction=.true.
use_paw_as_gipaw=.true.
/
6
4S 1 0 1.50 0.00 2.20 2.30 0.0
4S 1 0 0.00 6.10 1.40 2.30 0.0
4P 2 1 0.00 0.00 2.20 2.30 0.0
4P 2 1 0.00 6.30 1.40 2.30 0.0
3D 3 2 9.50 0.00 1.50 1.90 0.0
3D 3 2 0.00 2.30 1.50 1.90 0.0
------PP-generation with core hole:
&input
title='Cu',
zed=29.,
rel=1,
config='1s1 2s2 2p6 3s2 3p6 3d9.5 4s1.5 4p0.0',
iswitch=3,
dft='PBE'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Cuh.pbe-dn-kjpaw_psl.0.2.UPF',
author='ADC',
lloc=-1,
rcloc=1.9,
which_augfun='BESSEL',
rmatch_augfun=1.8,
nlcc=.true.,
rcore=0.7,
tm=.true.
lgipaw_reconstruction=.true.
use_paw_as_gipaw=.true.
/
6
4S 1 0 1.50 0.00 2.20 2.30 0.0
4S 1 0 0.00 6.10 1.40 2.30 0.0
4P 2 1 0.00 0.00 2.20 2.30 0.0
4P 2 1 0.00 6.30 1.40 2.30 0.0
3D 3 2 9.50 0.00 1.50 1.90 0.0
3D 3 2 0.00 2.30 1.50 1.90 0.0
------ SCF-input:
calculation='scf',
pseudo_dir ='./'
prefix='SAPO',
/
&system
ibrav= 14,
celldm(1) = 17.811366641,
celldm(2)=1.004299035,
celldm(3)=1.004242804,
celldm(4)=-0.075786777,
celldm(5)=-0.070940357,
celldm(6)=-0.070881339,
ecutwfc =40,
ecutrho = 400,
nat= 36,
ntyp= 5,
tot_charge=+1,
occupations='smearing',
!smearing='mp',
degauss=0.03,
/
&electrons
diagonalization='david',
mixing_mode = 'plain',
conv_thr = 1.0d-8,
mixing_beta=0.3,
/&end
ATOMIC_SPECIES
Cu 63.546 Cuh.pbe-dn-kjpaw_psl.0.2.UPF
O 15.999 O.pbe-n-kjpaw_psl.0.1.upf
Al 26.9815 Al.pbe-n-kjpaw_psl.0.1.upf
Si 28.0855 Si.pbe-n-kjpaw_psl.0.1.upf
P 30.9738 P.pbe-n-kjpaw_psl.0.1.upf
K_POINTS automatic
1 1 1 0 0 0
ATOMIC_POSITIONS crystal
P 0.673048879 0.133060048 0.890018669....
------XSPECTRA input:
&input_xspectra
calculation='xanes_dipole',
edge='K',
verbosity='high',
prefix='SAPO',
xniter=5000,
xcheck_conv=500,
xepsilon(1)=1.0,
xepsilon(2)=1.0,
xepsilon(3)=1.0,
xe0=-2.0102,
xerror=0.01,
/
&plot
xnepoint=1000,
xgamma=1.5,
xemin=-10.,
xemax=80.0,
terminator=.true.,
cut_occ_states=.true.,
/
&pseudos
filecore='cu.wfc',
/
&cut_occ
/
1 1 1 0 0 0
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