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 > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140404/62f1b86b/attachment.html
