最近在用QE-5.0计算声子谱,得到的图形非常乱,大家看看是什么原因?输入文件如下:
#! /bin/sh
#
# SCF at dense k-mesh, good enough for electronic DOS
#
cat > al.scf.in <<!
&control
title='al'
calculation = 'scf'
restart_mode='from_scratch',
prefix='al',
pseudo_dir = './ps',
outdir='./tmp'
tprnfor=.true.
/
&system
ibrav=4,
celldm(1)=6.05606,
celldm(3)=1.71298,
nat=2,
ntyp=1, nbnd= 30,
ecutwfc=30.0,
occupations ='smearing', degauss =0.01
smearing ='mp'
/
&electrons
diagonalization='cg'
diago_cg_maxiter= 60
mixing_mode = 'plain'
mixing_beta = 0.5
conv_thr = 1.0d-6
/
ATOMIC_SPECIES
Sc 44.955910 Sc.pz-hgh.UPF
ATOMIC_POSITIONS (crystal)
Sc 0.3333333333333286 0.6666666666666714 0.2500000000000000
Sc 0.6666666666666714 0.3333333333333286 0.7500000000000000
K_POINTS (automatic)
8 8 6 0 0 0
!
mpirun -np 12 pw.x<al.scf.in>al.scf.out
cat > al.elph.in << !
phonon for Sc
&inputph
tr2_ph=1.0d-10,
prefix='al',
fildvscf='aldv',
amass(1)=44.955910,
outdir='./tmp',
fildyn='al.dyn',
ldisp=.true.,
trans=.true.,
nq1=4, nq2=4, nq3=2
/
!
mpirun -np 12 ph.x<al.elph.in> al.elph.out
# q2r and matdyn
#
cat > q2r.in << !
&input
zasr='simple', fildyn='al.dyn', flfrc='Al444.fc', la2F=.false.,
/
!
mpirun -np 12 q2r.x < q2r.in > q2r.out
cat > matdyn.in.freq << !
&input
asr='simple', amass(1)=44.955910,
flfrc='Al444.fc', flfrq='Al444.freq', la2F=.false., dos=.false.
/
121
0.000000 0.000000 0.000000 1.00
0.033333 0.000000 0.000000 1.00
0.066667 0.000000 0.000000 1.00
0.100000 0.000000 0.000000 1.00
0.133333 0.000000 0.000000 1.00
0.166667 0.000000 0.000000 1.00
0.200000 0.000000 0.000000 1.00
...............
!
mpirun -np 12 matdyn.x <matdyn.in.freq> matdyn.out.freq
#
#
#
cat > matdyn.in.dos <<!
/
&input
asr='simple', amass(1)=44.955910,
flfrc='Al444.fc', flfrq='Al444.freq', la2F=.false., dos=.true.
fldos='phonon.dos', nk1=10, nk2=10, nk3=10, ndos=50
/
!
mpirun -np 12 matdyn.x <matdyn.in.dos> matdyn.out.dos
无标题.png
[ Last edited by weiyongkai on 2013-5-8 at 11:10 ] |