Dear PW users:<br><br>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.<br><br>&CONTROL<br> calculation = 'scf' ,<br> restart_mode = 'from_scratch' ,<br> pseudo_dir = '$DIR' ,<br> /<br> &SYSTEM<br> ibrav = 8,<br>
A = 17.482046 ,<br> B = 20.000000 ,<br> C = 15.000000 ,<br> nat = 70 ,<br> ntyp = 4,<br> ecutwfc = 20.00
,<br> ecutrho = 80.00 ,<br> occupations = 'smearing' ,<br> degauss = 0.01 ,<br> smearing = 'gaussian' ,<br> nspin = 2 ,<br> starting_magnetization(1) = -1.0 ,<br> starting_magnetization(2) = 1.0 , <br> starting_magnetization(3) = 0.0 ,<br> starting_magnetization(4) = 0.0 ,<br> /<br> &ELECTRONS<br>
conv_thr = 1.0D-6 ,<br> startingpot = 'atomic',<br> startingwfc = 'atomic',<br> mixing_mode = 'plain' ,<br> mixing_beta = 0.25 ,<br> diagonalization = 'david' ,<br> /<br> ATOMIC_SPECIES<br> C-1 12.0107 C.pbe.UPF<br> C+1 12.0107 C.pbe.UPF <br> C 12.0107 C.pbe.UPF<br> H
1.0079 H.pbe.UPF<br> ATOMIC_POSITIONS angstrom <br> C+1 1.249543 -0.711074 0.000000<br> C 0.000947 -0.016393 -0.000001<br> C 0.000844 1.443145 -0.000001<br> C 1.249381 2.159954 0.000001<br> C 1.249409 3.608946 0.000001<br> C 0.000843 4.325668 -0.000001<br> C 0.000939 5.785283 0.000000<br> C-1 1.249515 6.479991 -0.000001<br> H 1.249981 -1.825631 0.000000<br>
H 1.249981 7.594413 0.000000<br> C+1 3.746978 -0.711074 0.000000<br> C 2.498382 -0.016393 -0.000001<br> C 2.498279 1.443145 -0.000001<br> C 3.746816 2.159954 0.000001<br> C 3.746844 3.608946 0.000001<br> C 2.498278 4.325668 -0.000001<br> C 2.498374 5.785283 0.000000<br> C-1 3.746950 6.479991 -0.000001<br> H 3.747416
-1.825631 0.000000<br> H 3.747416 7.594413 0.000000<br> C+1 6.244413 -0.711074 0.000000<br> C 4.995817 -0.016393 -0.000001<br> C 4.995714 1.443145 -0.000001<br> C 6.244251 2.159954 0.000001<br> C 6.244279 3.608946 0.000001<br> C 4.995713 4.325668 -0.000001<br> C 4.995809 5.785283 0.000000<br> C-1 6.244385 6.479991 -0.000001<br>
H 6.244851 -1.825631 0.000000<br> H 6.244851 7.594413 0.000000<br> C+1 8.741849 -0.711074 0.000000<br> C 7.493253 -0.016393 -0.000001<br> C 7.493150 1.443145 -0.000001<br> C 8.741687 2.159954 0.000001<br> C 8.741715 3.608946 0.000001<br> C 7.493149 4.325668 -0.000001<br> C 7.493245 5.785283 0.000000<br> C-1
8.741821 6.479991 -0.000001<br> H 8.742287 -1.825631 0.000000<br> H 8.742287 7.594413 0.000000<br> C+1 11.239284 -0.711074 0.000000<br> C 9.990688 -0.016393 -0.000001<br> C 9.990585 1.443145 -0.000001<br> C 11.239122 2.159954 0.000001<br> C 11.239150 3.608946 0.000001<br> C 9.990584 4.325668 -0.000001<br> C 9.990680 5.785283 0.000000<br>
C-1 11.239256 6.479991 -0.000001<br> H 11.239722 -1.825631 0.000000<br> H 11.239722 7.594413 0.000000<br> C+1 13.736719 -0.711074 0.000000<br> C 12.488123 -0.016393 -0.000001<br> C 12.488020 1.443145 -0.000001<br> C 13.736557 2.159954 0.000001<br> C 13.736585 3.608946 0.000001<br> C 12.488019 4.325668 -0.000001<br> C 12.488115 5.785283 0.000000<br>
C-1 13.736691 6.479991 -0.000001<br> H 13.737157 -1.825631 0.000000<br> H 13.737157 7.594413 0.000000<br> C+1 16.234154 -0.711074 0.000000<br> C 14.985558 -0.016393 -0.000001<br> C 14.985455 1.443145 -0.000001<br> C 16.233992 2.159954 0.000001<br> C 16.234020 3.608946 0.000001<br> C 14.985454 4.325668 -0.000001<br> C 14.985550 5.785283 0.000000<br>
C-1 16.234126 6.479991 -0.000001<br> H 16.234592 -1.825631 0.000000<br> H 16.234592 7.594413 0.000000<br> K_POINTS automatic<br> 2 1 1 0 0 0<br><br>Regards,<br><br>Roberto Veiga<br>PhD student<br>INSA-Lyon<br><p>
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