Dear user (please sign your posts with name and affiliation)
Orbitals are ordered according to pseudowavefunctions in the
pseudopotential. It is cumbersome but not difficult to reorder them
1s = 3s
2p = 3p
3s = 4s
4d = 3d
HTH
Giuseppe
Quoting Satyasiban Dash ph19d005 <[email protected]>:
Dear Users
I need a little confirmation about nomenclature of outputfiles projwfc.x
generates. I was calculating PDOS of ZnO using pseudopotential from ps
library (PBE-GGA) . Its well known that ZnO has 4s,2s,2p and 3d orbital
but I am getting 1s,2p,3s,4d
&CONTROL
calculation = 'scf' ,
outdir = 'job$tpdir' ,
pseudo_dir = '/lfs/usrhome/phd/ph19d005/pseudo' ,
prefix = 'zn' ,
lkpoint_dir = .false. ,
verbosity = 'low' ,
etot_conv_thr = 1.0d-05 ,
forc_conv_thr = 1.00d-04 ,
/
&SYSTEM
ibrav = 0,
nat = 4,
ntyp = 2,
ecutwfc = 40 ,
ecutrho = 500 ,
nbnd =30
occupations = 'smearing' ,
smearing ='gaussian'
/
&ELECTRONS
electron_maxstep = 80,
conv_thr = 8.0000000000d-10 ,
adaptive_thr = .false. ,
mixing_beta = 4.0000000000d-01 ,
/
CELL_PARAMETERS angstrom
3.289102049 0.000000000 0.000000000
-1.644551024 2.848445930 0.000000000
0.000000000 0.000000000 5.306821000
ATOMIC_SPECIES
O 15.99940 O.pbe-nl-kjpaw_psl.1.0.0.UPF
Zn 65.38000 Zn.pbe-spn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Zn 0.333333333 0.666666667 0.000548000
Zn 0.666666667 0.333333333 0.500548000
O 0.333333333 0.666666667 0.379762000
O 0.666666667 0.333333333 0.879762000
K_POINTS automatic
12 12 6 0 0 0
&PROJWFC
prefix = '$pref' ,
outdir =
'/lfs/usrhome/phd/ph19d005/scratch/job444857/job444857' ,
filpdos = 'zn_pdos.dat' ,
filproj = 'zn_proj.dat' ,
ngauss = 0,
degauss = 0.01 ,
DeltaE = 0.01 ,
Emin = -8 ,
Emax = 8 ,
/
Is it an indication error or something else
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <[email protected]>
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