Dear Paolo thanks for your reply.
at the end of the following document it was mentioned that " Obsolete variables, ignored: io_choice smoothing " http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PROJWFC.html in the following you can see my input files: *scf:* &control calculation='scf', restart_mode='restart', prefix='B', pseudo_dir = '../pseudo/', outdir='../tmp/', / &system ibrav= 0, celldm(1)=2.75899995, nat= 2, ntyp= 1, ecutwfc = 40, ecutrho = 400, occupations='smearing', smearing='gaussian', degauss=0.001, nspin=2, starting_magnetization(1)=1 / &electrons conv_thr = 1.0e-10 mixing_beta = 0.3 / CELL_PARAMETERS 1.50000000 0.86600000 0.00000000 1.50000000 -0.86600000 0.00000000 0.00000000 0.00000000 8.00000000 ATOMIC_SPECIES C 12.0107 C.pbe-rrkjus.UPF ATOMIC_POSITIONS {alat} C 0.000000000 0.000000000 0.000000000 C 1.997267588 0.000001338 0.000000000 K_POINTS {automatic} 4 4 1 0 0 0 *nscf:* &control calculation='nscf', restart_mode='restart', prefix='B', pseudo_dir = '../pseudo/', outdir='../tmp/', wf_collect=.TRUE. / &system ibrav= 0, celldm(1)=2.75899995, nat= 2, ntyp= 1, ecutwfc = 40, ecutrho = 400, occupations='tetrahedra', nspin=2, starting_magnetization(1)=1 / &electrons conv_thr = 1.0e-10 mixing_beta = 0.3 / CELL_PARAMETERS 1.50000000 0.86600000 0.00000000 1.50000000 -0.86600000 0.00000000 0.00000000 0.00000000 8.00000000 ATOMIC_SPECIES C 12.0107 C.pbe-rrkjus.UPF ATOMIC_POSITIONS {alat} C 0.000000000 0.000000000 0.000000000 C 1.997267588 0.000001338 0.000000000 K_POINTS {automatic} 20 20 1 0 0 0 *dos:* &dos outdir='../tmp/' prefix='B' fildos='B.dos', Emin=-40.0, Emax=20.0, DeltaE=0.1, / *pdos:* &projwfc outdir='../tmp/' prefix='B' Emin=-40.0, Emax=20.0, DeltaE=0.1 ngauss=0, degauss=0.001 / overall the only way that I can make my PDOS graphs as smooth as DOS ones is reducing degauss value to 0.01 ! but in some cases that we study the proper value for degauss is 0.001 and reducing it we may miss something. mightn't it ? We are going to compare a large sets of PDOS and DOS graphs and prefer not to compare one graph with lots of singularities with the others that are too smooth. I appreciate your advice in advance. Many Thanks -- Sincerely Yours David G. JCU On Fri, 2013-04-26 at 21:50 +0200, David Grifith wrote: >* when I set smoothing=0.3 as I did in the old versions of q/e the*>* recent >version ignores the smoothing procedure and does nothing to*>* smooth the PDOS >graph. *>* *>* I would appreciate if anyone helps me to make PDOS graphs as >smooth as*>* DOS ones.* * * on *Sat Apr 27 16:35:42 CEST 2013, Paolo Giannozzi wrote: * * ** * Not sure what you define as "smooth". The DOS in a true crystal is far from smooth: it has singularities and you need the tetrahedron method to have a good DOS. With gaussian broadening, you may need a relatively large broadening or else you will get a series of spikes, but then you miss the singularities. dos.x can calculate DOS using tetrahedra (this is what it should do according to your input data). projwfc.x cannot calculate PDOS with tetrahedra, if I remember correctly. More exactly: it could, provided somebody take the existing code that calculates the PDOS for phonons (it should be routine dos_gam in matdyn.f90), adapts it to electrons. Anyway: without a simple test (with outputs) and a definition of what are the "old" and "recent" versions, it is hard to say more. I do not remember any recent change in the DOS-producing codes that may explain the phenomenology you describe. Paolo -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130427/e4709e5a/attachment.html