Dear Giovanni, OK, now I see what you mean. Thank you again for detailed explanation!
On 4 April 2014 17:04, Giovanni Cantele <giovanni.cantele at spin.cnr.it>wrote: > 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/ > <http://s.wisestamp.com/links?url=http%3A%2F%2Fmipt.ru%2F&sn=>* > *141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia* > > > > > > *Junior research scientistTechnological Institute for Superhard and Novel > Carbon Materials http://www.tisnum.ru/ > <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.tisnum.ru%2F&sn=> > <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.ntcstm.troitsk.ru%2F&sn=>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/ >> <http://s.wisestamp.com/links?url=http%3A%2F%2Fmipt.ru%2F&sn=>* >> *141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia* >> >> >> >> >> >> *Junior research scientistTechnological Institute for Superhard and Novel >> Carbon Materials http://www.tisnum.ru/ >> <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.tisnum.ru%2F&sn=> >> <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.ntcstm.troitsk.ru%2F&sn=>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 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- *Sincerely yours,* *Alexander G. Kvashnin * *=====================================================PhD Student Moscow Institute of Physics and Technology http://mipt.ru/ <http://s.wisestamp.com/links?url=http%3A%2F%2Fmipt.ru%2F&sn=>* *141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia* *Junior research scientistTechnological Institute for Superhard and Novel Carbon Materials http://www.tisnum.ru/ <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.tisnum.ru%2F&sn=> <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.ntcstm.troitsk.ru%2F&sn=>142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia=====================================================* -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140404/1f60aa73/attachment.html