[Pw_forum] Problem with PDOS of ionic crystals
Alexander G. Kvashnin
agkvashnin at gmail.com
Fri Apr 4 13:30:53 CEST 2014
Thank you for your quick answer!
As I understand correctly, I am not able to calculate correct PDOS while I
have no d orbitals in the pseudo?
*Alexander G. Kvashnin *
*=====================================================PhD Student Moscow
Institute of Physics and Technology http://mipt.ru/
*141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia*
*Junior research scientistTechnological Institute for Superhard and Novel
Carbon Materials http://www.tisnum.ru/
Central'naya St. 7a, Troitsk, Moscow Region,
On 4 April 2014 13:18, Giovanni Cantele <giovanni.cantele at spin.cnr.it>wrote:
> On 04 Apr 2014, at 10:43, Alexander G. Kvashnin <agkvashnin at gmail.com>
> Dear QE users,
> I tried to calculate PDOS for simple cubic NaCl structure. I performed an
> optimization vc-relax with 6x6x6 k-points, than I made scf calculations,
> nscf calculations and after that I ran projwfc to plot PDOS.
> My question is why when I plotted DOS_Na+DOS_Cl it differs from the total
> DOS for whole system, specially in conduction band?
> Here is my nscf file and input file for projfwc:
> tstress = .true.
> tprnfor = .true.
> pseudo_dir = '.',
> nstep = 200
> nosym = .false.,
> ibrav = 1,
> nat = 4,
> ntyp = 2,
> ecutwfc = 30,
> celldm(1) = 10.750047341391399,
> occupations = 'tetrahedra',
> conv_thr = 1.0d-8
> mixing_beta = 0.7
> electron_maxstep = 300
> Na 22.9897 Na.pbe-sp-van_ak.UPF
> Cl 35.4527 Cl.pbe-n-van.UPF
> ATOMIC_POSITIONS crystal
> Na -0.500000000 -0.500000000 0.000000000
> Na -0.500000000 0.000000000 -0.500000000
> Cl -0.500000000 0.000000000 0.000000000
> Cl -0.500000000 -0.500000000 -0.500000000
> Cl 0.000000000 -0.500000000 0.000000000
> Cl 0.000000000 0.000000000 -0.500000000
> Na 0.000000000 0.000000000 0.000000000
> Na 0.000000000 -0.500000000 -0.500000000
> K_POINTS automatic
> 6 6 6 0 0 0
> ngauss=1, degauss=0.02
> Emin=-15.0, Emax=15.0,
> Any suggestion are welcome!
> Thank you in advance!
> *Sincerely yours,*
> *Alexander G. Kvashnin *
> *=====================================================PhD Student Moscow
> Institute of Physics and Technology http://mipt.ru/
> *141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia*
> *Junior research scientistTechnological Institute for Superhard and Novel
> Carbon Materials http://www.tisnum.ru/
> Central'naya St. 7a, Troitsk, Moscow Region,
> Dear Alexander,
> inside the pdos output file you should find, for EACH eigenvalue at EACH
> k-point the decomposition of
> the wave function, together with the sum of the square modulus of the
> expansion coefficients.
> What you should notice is that, while for occupied states |psi|^2 = 1.000,
> the coefficient square moduli do
> not sum up to 1, as you move to high energy unoccupied states.
> Should the basis set used for the projection be orthogonal and complete,
> that should not occur. However,
> the code, as far as I remember, is only able to project onto the atomic
> orbitals included in the pseudo potentials.
> Therefore, while the bands, even though unoccupied, are correctly (at DFT
> level!) computed, the projection onto
> the atomic orbitals might not be enough because would require atomic
> orbitals (e.g. d states) not included
> in the pseudo. The result is that the sum of the partial dos is LESS than
> the (correct) total DOS.
> Giovanni Cantele, PhD
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.na.infn.it/~cantele
> Pw_forum mailing list
> Pw_forum at pwscf.org
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