wiki:C60molecule

C60 molecule

C60 LDA exchange-correlation, ground state calculation.

Pseudopotential

Input files

c60.i
unit cell definition and atomic positions (attachment:c60.i)
# C60
set cell 20.6 0 0  0 20.6 0  0 0 20.6
species carbon C_HSCV_LDA-1.0.xml
atom C1 carbon 0.0000 1.3127 6.5487
atom C2 carbon 2.2125 2.6800 5.7037
atom C3 carbon 1.3674 4.8925 4.3362
atom C4 carbon -1.3674 4.8925 4.3362
atom C5 carbon -2.2125 2.6801 5.7036
atom C6 carbon 0.0000 -1.3124 6.5488
atom C7 carbon -2.2125 -2.6798 5.7037
atom C8 carbon 2.2125 -2.6798 5.7037
atom C9 carbon -1.3674 -4.8925 4.3364
atom C10 carbon 1.3674 -4.8925 4.3364
atom C11 carbon 4.3363 1.3674 4.8925
atom C12 carbon 4.3363 -1.3674 4.8925
atom C13 carbon 5.7037 2.2126 2.6800
atom C14 carbon 5.7037 -2.2124 2.6800
atom C15 carbon 6.5488 0.0000 1.3126
atom C16 carbon 2.6800 5.7037 2.2125
atom C17 carbon 4.8925 4.3363 1.3674
atom C18 carbon 1.3126 6.5488 -0.0000
atom C19 carbon 4.8925 4.3362 -1.3674
atom C20 carbon 2.6800 5.7037 -2.2125
atom C21 carbon -2.6800 5.7037 2.2125
atom C22 carbon -1.3126 6.5488 -0.0000
atom C23 carbon -4.8925 4.3363 1.3673
atom C24 carbon -2.6800 5.7036 -2.2125
atom C25 carbon -4.8925 4.3362 -1.3675
atom C26 carbon -4.3363 1.3675 4.8924
atom C27 carbon -5.7037 2.2125 2.6799
atom C28 carbon -4.3363 -1.3673 4.8925
atom C29 carbon -6.5488 0.0000 1.3126
atom C30 carbon -5.7037 -2.2125 2.6800
atom C31 carbon 1.3674 -4.8926 -4.3362
atom C32 carbon 2.2125 -2.6801 -5.7036
atom C33 carbon 0.0000 -1.3127 -6.5487
atom C34 carbon -2.2125 -2.6801 -5.7036
atom C35 carbon -1.3674 -4.8926 -4.3362
atom C36 carbon 2.6800 -5.7037 -2.2125
atom C37 carbon 1.3126 -6.5488 0.0001
atom C38 carbon 4.8925 -4.3363 -1.3674
atom C39 carbon 2.6800 -5.7036 2.2126
atom C40 carbon 4.8925 -4.3362 1.3674
atom C41 carbon 4.3363 -1.3675 -4.8924
atom C42 carbon 5.7037 -2.2125 -2.6800
atom C43 carbon 4.3363 1.3673 -4.8925
atom C44 carbon 6.5488 0.0000 -1.3126
atom C45 carbon 5.7037 2.2125 -2.6800
atom C46 carbon 0.0000 1.3124 -6.5488
atom C47 carbon 2.2125 2.6798 -5.7037
atom C48 carbon -2.2125 2.6798 -5.7037
atom C49 carbon 1.3674 4.8923 -4.3364
atom C50 carbon -1.3674 4.8923 -4.3364
atom C51 carbon -4.3363 -1.3674 -4.8925
atom C52 carbon -4.3363 1.3674 -4.8925
atom C53 carbon -5.7037 -2.2125 -2.6800
atom C54 carbon -5.7037 2.2125 -2.6800
atom C55 carbon -6.5488 0.0000 -1.3126
atom C56 carbon -2.6800 -5.7037 -2.2125
atom C57 carbon -4.8925 -4.3363 -1.3674
atom C58 carbon -1.3126 -6.5488 0.0000
atom C59 carbon -4.8925 -4.3362 1.3674
atom C60 carbon -2.6800 -5.7036 2.2125

Ground state calculation

gs.i
Qbox input file for the ground state calculation (attachment:gs.i)
c60.i
set ecut 35
set wf_dyn JD
set scf_tol 1.e-8
randomize_wf
run -atomic_density 0 100 5
save gs.xml
gs.r
Qbox output file for the ground state calculation (attachment:gs.r)
Ground state energy: <etotal> -339.73439804 </etotal>
Last modified at 2016-08-31T21:29:06Z Last modified on 2016-08-31T21:29:06Z

Attachments (3)

Download all attachments as: .zip