Trying to calculate DOS for Ce4O8
Posted: Thu Nov 21, 2013 6:56 pm
I have finished working through the initial 4 tutorials, read the tutorial on PAW DOS calculations, and read the prtdos variable info. And I cannot seem to recreate the DOS.
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
I appreciate any help you all could provide.
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 1I appreciate any help you all could provide.