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["小龙邹" <zouxl02@gmail.com>]

Dear abiniters

 

I have been trying to get the dos of ZnV2O4. First i do a scf calculation to get the DEN & WFK;
Then, i restart another job to get the dos, attached are the input files. But i can not get DOS printed!
 
any suggestion is appreciated!

--
――――――――――
xiaolong zou
PHD candidate
Department of Physics
Tsinghua University
Beijing
CHINA
100084

dos.in
dos.out
lsdao_DS1
doso
dos
./Zn_LDA_abinit
./V_LDA_abinit
./O_LDA_abinit
#
# znvo crystal
#

#ndtset 2

# Simulation parameters
ecut  400.0 eV          #check carefully, since abinit offer very hard PP
#ixc 

#paw
usepaw 1
pawecutdg 800.0 eV      #check carefully
#usepawu 1
#lpawu -1 2 -1
#upawu  0.0  5.0 0.0
#jpawu  0.0  0.9 0.0

#symmetry
#nsym              #symmetry finder mode
chkprim 0
spgroup 141
spgorig 2


# K-points
ngkpt 4 4 4
kptopt  1
shiftk 0.5 0.5 0.5
#nkpt  12
#kpt
#    0.00000000000000    0.00000000000000    0.00000000000000             
#    0.25000000000000    0.00000000000000    0.00000000000000             
#    0.50000000000000    0.00000000000000    0.00000000000000             
#    0.25000000000000    0.25000000000000    0.00000000000000            
#    0.50000000000000    0.25000000000000    0.00000000000000             
#    0.50000000000000    0.50000000000000    0.00000000000000             
#    0.00000000000000    0.00000000000000    0.50000000000000             
#    0.25000000000000    0.00000000000000    0.50000000000000             
#    0.50000000000000    0.00000000000000    0.50000000000000             
#    0.25000000000000    0.25000000000000    0.50000000000000             
#    0.50000000000000    0.25000000000000    0.50000000000000             
#    0.50000000000000    0.50000000000000    0.50000000000000            
#wtk 1 4 2 4 4 1 1 4 2 4 4 1

# System description
acell 5.9526 5.9526 8.3744 angstrom
#rprim               #3x3
ntypat 3
znucl  30 23 8
natom  28
natrd  3
typat  1 2 3 #?? 
xangst
 0.00000000  4.46445000  1.04680000
 0.00000000  0.00000000  4.18720000
 0.00000000  0.11905200  2.18655584

# SCF procedure, precondintiong, nband, fband, diemac, dielng, diemix 
nstep   10
#iscf1    14
#tolvrs  1.0d-10
# This line added when defaults were changed (v5.3) to keep the previous, old 
behaviour
occopt 7           #gaussian smearing
tsmear 0.1 eV

#spin-polarized? ferro &initial
nsppol 2
nspinsor 1
nspden 2
spinat  3*0 0 0 3 3*0

#Relaxation

#output
prtden 1

#normally you can use another finer mesh for dos calculations
iscf -3
#getden 1
#getwfk 1
tolwfr 1.0
prtdos 3
pawprtdos 0 
natsph 1
iatsph 2
ratsph 2.5                  #important for pdos