Trying to calculate DOS for Ce4O8

Total energy, geometry optimization, DFT+U, spin....

Moderator: bguster

Locked
DrMcTaco
Posts: 1
Joined: Thu Nov 21, 2013 4:53 am

Trying to calculate DOS for Ce4O8

Post by DrMcTaco » 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

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.

shalom
Posts: 12
Joined: Wed Mar 01, 2017 5:00 pm

Re: Trying to calculate DOS for Ce4O8

Post by shalom » Mon Oct 22, 2018 7:06 pm

Me too ...
I tried to trace the DOS folder as in the PAW1 tutorial ... but I get really nothing but what was plotted in this tutorial.
Help me please ...
Shalom

Locked