it is not a matter of d orbitals, I mentioned them just as an example. You are not able to calculate the full PDOS if the state you?re projecting possess (even partially) a character (s, p, d, ?.) which is not included in the pseudo potential.
The band structure / eigenvalues are instead correct (at DFT level of approximation), because they?re calculated using plane waves as basis set, not atomic orbitals! Giovanni On 04 Apr 2014, at 13:30, Alexander G. Kvashnin <agkvashnin at gmail.com> wrote: > Dear Giovanni, > > 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? > > -- > 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 scientist > Technological Institute for Superhard > and Novel Carbon Materials > http://www.tisnum.ru/ > 142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia > ===================================================== > > > 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> > wrote: > >> 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: >> >> &control >> calculation='nscf' >> restart_mode='restart', >> tstress = .true. >> tprnfor = .true. >> prefix='nacl', >> pseudo_dir = '.', >> outdir='.', >> nstep = 200 >> / >> &system >> nosym = .false., >> ibrav = 1, >> nat = 4, >> ntyp = 2, >> ecutwfc = 30, >> celldm(1) = 10.750047341391399, >> occupations = 'tetrahedra', >> / >> &electrons >> conv_thr = 1.0d-8 >> mixing_beta = 0.7 >> electron_maxstep = 300 >> / >> ATOMIC_SPECIES >> 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 >> >> &inputpp >> outdir='./' >> prefix='nacl' >> ngauss=1, degauss=0.02 >> DeltaE=0.05 >> Emin=-15.0, Emax=15.0, >> filpdos='nacl.k' >> / >> >> >> 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 scientist >> Technological Institute for Superhard >> and Novel Carbon Materials >> http://www.tisnum.ru/ >> 142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia >> ===================================================== >> > > > > 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 > > -- > > Giovanni Cantele, PhD > CNR-SPIN > 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 > http://pwscf.org/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Giovanni Cantele, PhD CNR-SPIN 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 -------------- next part -------------- An HTML attachment was scrubbed... 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