Dear QE PWscf users,
I calculated scf, nscf,bands,plotband , dos and spin polarization of Graphene
as a spintronic material.
The band structure that I got is not desired as a semimetal(i.e. graphene) and
the spin polarization is
not desired(high %).
I am appreciate for any suggestion and comments.
"Please tell me where I was wrong or which detail I ignored."
I used the following PWscf code:
1. SCF code:
?&control
? calculation = 'scf'
? restart_mode='from_scratch'
? prefix='graphene'
? tstress=.true.
? tprnfor=.true.
? pseudo_dir = '/home/live/Desktop/pseudo/',
? outdir =
'/home/live/Desktop/testgraphene/'
? /
? &system
? ibrav=4
? celldm(1)=4.7243
? celldm(3)=3.92
? nat=2
? ntyp=1
? nspin=2
? starting_magnetization(1)=0.6
? ecutwfc=15.0
? ecutrho=350.0
? occupations='smearing'
? smearing='gaussian'
? nbnd = 8
? degauss=0.01
? /
? &electrons
? diagonalization='david'
? electron_maxstep = 100
? mixing_mode='plain'
? mixing_beta=0.1
? conv_thr = 1.0e-8
? /
? ATOMIC_SPECIES
? C 12.011 C.pz-rrkjus.UPF
?
?
? ATOMIC_POSITIONS (angstrom)
? C 0.000000000 0.000000000 0.000000000
? C 1.232850116 0.706423116 0.000000000
? K_POINTS {automatic}
? 16 16 1 0 0 0
2. NSCF code:
?&control
? calculation = 'nscf'
?
restart_mode='from_scratch'
? prefix='graphene'
? tstress=.true.
? tprnfor=.true.
? pseudo_dir = '/home/live/Desktop/pseudo/',
? outdir = '/home/live/Desktop/testgraphene/'
? /
? &system
? ibrav=4
? celldm(1)=4.7243
? celldm(3)=3.92
? nat=2
? ntyp=1
? nspin=2
? starting_magnetization(1)=0.6
? ecutwfc=15.0
? ecutrho=350.0
? occupations='smearing'
? smearing='gaussian'
? nbnd = 8
? degauss=0.01
? /
? &electrons
? diagonalization='david'
? electron_maxstep = 100
? mixing_mode='plain'
? mixing_beta=0.1
? conv_thr = 1.0e-8
? /
? ATOMIC_SPECIES
? C 12.011 C.pz-rrkjus.UPF
?
?
? ATOMIC_POSITIONS (angstrom)
? C 0.000000000 0.000000000 0.000000000
? C 1.232850116 0.706423116
0.000000000
? K_POINTS {automatic}
? 16 16 1 0 0 0
3.pw.x band code:
?&control
? calculation = 'bands'
? restart_mode='from_scratch'
? prefix='graphene'
? tstress=.true.
? tprnfor=.true.
? pseudo_dir = '/home/live/Desktop/pseudo/',
? outdir = '/home/live/Desktop/testgraphene/'
? /
? &system
? ibrav=4
? celldm(1)=4.7243
? celldm(3)=3.92
? nat=2
? ntyp=1
? nspin=2
? starting_magnetization(1)=0.6
? ecutwfc=15.0
? ecutrho=350.0
? occupations='smearing'
? smearing='gaussian'
? nbnd = 8
? degauss=0.01
? /
? &electrons
? diagonalization='david'
? electron_maxstep = 100
? mixing_mode='plain'
? mixing_beta=0.1
? conv_thr = 1.0e-8
? /
? ATOMIC_SPECIES
? C
12.011 C.pz-rrkjus.UPF
?
?
? ATOMIC_POSITIONS (angstrom)
? C 0.000000000 0.000000000 0.000000000
? C 1.232850116 0.706423116 0.000000000
? K_POINTS {automatic}
? 16 16 1 0 0 0
4.band.x code:
&inputpp
?? prefix='graphene',
?? outdir='/home/live/Desktop/testgraphene/'
?? !filband='graphene.bands'
?? /
5.plotband.x code:
bands.out
-10.0 20.0
graphene.xmgr
graphene.ps
1.000
2.0 1.00
EOF
6. dos.x code:
?&inputpp
? prefix='graphene'
? outdir=/home/live/Desktop/Graphenenbnd8/'
? fildos='graphene.dos',
? Emin=-25.0, Emax=20.0, DeltaE=0.1
Regards-
Rahen Badsha (Raihan)
A post graduate Thesis student
University of Rajshahi, Bangladesh
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