|||
1. pw.x 计算基态
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = './tmp' ,
pseudo_dir = '/home/plgong/pseudo' ,
prefix = 'graphene' ,
tstress = .true. ,
tprnfor = .true. ,
/
&SYSTEM
ibrav = 0,
nat = 2,
ntyp = 1,
celldm(1) = 4.6487
ecutwfc= 60 ,
ecutrho=480
nosym = .false. ,
nbnd = 8,
tot_charge = 0.000000,
occupations = 'smearing' ,
degauss = 0.02D0 ,
smearing = 'methfessel-paxton' ,
/
&ELECTRONS
conv_thr = 1.D-10 ,
mixing_mode = 'plain' ,
mixing_beta = 0.3D0 ,
diagonalization = 'david' ,
/
&IONS
ion_dynamics = 'bfgs' ,
pot_extrapolation = 'second_order' ,
wfc_extrapolation = 'second_order' ,
/
&CELL
cell_dynamics = 'bfgs' ,
press_conv_thr = 0.1 ,
/
ATOMIC_SPECIES
C 12.01000 C.pz-rrkjus.UPF
K_POINTS automatic
60 60 1 0 0 0
CELL_PARAMETERS (hexagonal)
0.991453011 0.000000000 0.000000000
-0.495726505 0.858623494 0.000000000
0.000000000 0.000000000 3.723068006
ATOMIC_POSITIONS (crystal)
C 0.000000000 0.000000000 0.050000054
C 0.333333333 -0.333333330 0.049999946
2. ph.x 计算 $\Gamma$ 点(单位2 $\pi$ /a)频率
ph for graphene
&inputph
tr2_ph=1.0d-15,
prefix='graphene',
amass(1)=12.0,
outdir='./tmp',
fildyn='graphene.dyn',
/
0.0000 0.0000 0.000
3. dynmat.x计算振动模式
&input
fildyn='graphene.dyn'
asr='crystal',
q(1)=0,q(2)=0,q(3)=1,
filout='graphene.out'
filmol='graphene.mold'
filxsf='graphene.axsf'/
最后得到axsf文件就是我们需要的震动模式文件,可以用xcryden打开
命令:xcryden --axsf graphene.axsf
操作:在“Display”里面打开“Forces”,那些矢量就显示出来了,但可能默认效果很差,你可以在"Modify"里打开“Force settings”来设置长短、箭头形状、粗细、颜色等。
附录:
http://www.xcrysden.org/doc/XSF.html#__toc__5
http://people.sissa.it/~degironc/QE-Tutorial/tutorial_phon.htm
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