[Pw_forum] Defining an antiferromagnetic graphene nanoribbon
Roberto G. A. Veiga
raveiga at yahoo.com
Fri May 9 15:49:10 CEST 2008
Dear PW users:
I want to carry out a single point calculation of an antiferromagnetic graphene nanoribbon with PWscf. Since such a system is magnetic, with a specific magnetic orientation for the edge carbons, I have to perform a spin-polarized calculation. I'd like to know if the following PW input is suitable for such a calculation.
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
pseudo_dir = '$DIR' ,
/
&SYSTEM
ibrav = 8,
A = 17.482046 ,
B = 20.000000 ,
C = 15.000000 ,
nat = 70 ,
ntyp = 4,
ecutwfc = 20.00 ,
ecutrho = 80.00 ,
occupations = 'smearing' ,
degauss = 0.01 ,
smearing = 'gaussian' ,
nspin = 2 ,
starting_magnetization(1) = -1.0 ,
starting_magnetization(2) = 1.0 ,
starting_magnetization(3) = 0.0 ,
starting_magnetization(4) = 0.0 ,
/
&ELECTRONS
conv_thr = 1.0D-6 ,
startingpot = 'atomic',
startingwfc = 'atomic',
mixing_mode = 'plain' ,
mixing_beta = 0.25 ,
diagonalization = 'david' ,
/
ATOMIC_SPECIES
C-1 12.0107 C.pbe.UPF
C+1 12.0107 C.pbe.UPF
C 12.0107 C.pbe.UPF
H 1.0079 H.pbe.UPF
ATOMIC_POSITIONS angstrom
C+1 1.249543 -0.711074 0.000000
C 0.000947 -0.016393 -0.000001
C 0.000844 1.443145 -0.000001
C 1.249381 2.159954 0.000001
C 1.249409 3.608946 0.000001
C 0.000843 4.325668 -0.000001
C 0.000939 5.785283 0.000000
C-1 1.249515 6.479991 -0.000001
H 1.249981 -1.825631 0.000000
H 1.249981 7.594413 0.000000
C+1 3.746978 -0.711074 0.000000
C 2.498382 -0.016393 -0.000001
C 2.498279 1.443145 -0.000001
C 3.746816 2.159954 0.000001
C 3.746844 3.608946 0.000001
C 2.498278 4.325668 -0.000001
C 2.498374 5.785283 0.000000
C-1 3.746950 6.479991 -0.000001
H 3.747416 -1.825631 0.000000
H 3.747416 7.594413 0.000000
C+1 6.244413 -0.711074 0.000000
C 4.995817 -0.016393 -0.000001
C 4.995714 1.443145 -0.000001
C 6.244251 2.159954 0.000001
C 6.244279 3.608946 0.000001
C 4.995713 4.325668 -0.000001
C 4.995809 5.785283 0.000000
C-1 6.244385 6.479991 -0.000001
H 6.244851 -1.825631 0.000000
H 6.244851 7.594413 0.000000
C+1 8.741849 -0.711074 0.000000
C 7.493253 -0.016393 -0.000001
C 7.493150 1.443145 -0.000001
C 8.741687 2.159954 0.000001
C 8.741715 3.608946 0.000001
C 7.493149 4.325668 -0.000001
C 7.493245 5.785283 0.000000
C-1 8.741821 6.479991 -0.000001
H 8.742287 -1.825631 0.000000
H 8.742287 7.594413 0.000000
C+1 11.239284 -0.711074 0.000000
C 9.990688 -0.016393 -0.000001
C 9.990585 1.443145 -0.000001
C 11.239122 2.159954 0.000001
C 11.239150 3.608946 0.000001
C 9.990584 4.325668 -0.000001
C 9.990680 5.785283 0.000000
C-1 11.239256 6.479991 -0.000001
H 11.239722 -1.825631 0.000000
H 11.239722 7.594413 0.000000
C+1 13.736719 -0.711074 0.000000
C 12.488123 -0.016393 -0.000001
C 12.488020 1.443145 -0.000001
C 13.736557 2.159954 0.000001
C 13.736585 3.608946 0.000001
C 12.488019 4.325668 -0.000001
C 12.488115 5.785283 0.000000
C-1 13.736691 6.479991 -0.000001
H 13.737157 -1.825631 0.000000
H 13.737157 7.594413 0.000000
C+1 16.234154 -0.711074 0.000000
C 14.985558 -0.016393 -0.000001
C 14.985455 1.443145 -0.000001
C 16.233992 2.159954 0.000001
C 16.234020 3.608946 0.000001
C 14.985454 4.325668 -0.000001
C 14.985550 5.785283 0.000000
C-1 16.234126 6.479991 -0.000001
H 16.234592 -1.825631 0.000000
H 16.234592 7.594413 0.000000
K_POINTS automatic
2 1 1 0 0 0
Regards,
Roberto Veiga
PhD student
INSA-Lyon
---------------------------------
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