I am getting a bit confused with the prtdos variable. It indicates I need to make a self consistent then a non consistent calculation to get DOS, but the PAW1 tutorial only does 1.
This is the input file i have thus far
Code: Select all
#Cerium Oxide
ndtset 2
getwfk -1
nshiftk 1
shiftk 0.0 0.0 0.0
kptopt 1
ngkpt 4 4 4
acell 3*1
rprim 5.4647030829999999 0.0000000000000000 0.0000000000000000
0.0000000000000000 5.4647030829999999 0.0000000000000000
0.0000000000000000 0.0000000000000000 5.4647030829999999
ionmov 0
ntime 50
dilatmx 1.05
ecut 520 eV
ntypat 2
znucl 58 8
natom 12
typat 4*1 8*2
xred 0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.4999999700000000 0.4999999700000000
0.4999999700000000 0.0000000000000000 0.4999999700000000
0.4999999700000000 0.4999999700000000 0.0000000000000000
0.2499999850000000 0.2499999850000000 0.2499999850000000
0.7499999400000000 0.7499999400000000 0.7499999400000000
0.7499999400000000 0.7499999400000000 0.2499999850000000
0.2499999850000000 0.2499999850000000 0.7499999400000000
0.7499999400000000 0.2499999850000000 0.2499999850000000
0.7499999400000000 0.2499999850000000 0.7499999400000000
0.2499999850000000 0.7499999400000000 0.2499999850000000
0.2499999850000000 0.7499999400000000 0.7499999400000000
ixc 1
nstep 50
tolwfr 1.0d-12
optforces 2
diemac 12
occopt 7
optstress 1
nbdbuf 2
prtdos 1
I appreciate any help you all could provide.