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×ÔÇ¢Îļþ£º
&control
calculation='scf'
restart_mode='from_scratch',
prefix='Cu',
pseudo_dir = '/public/home/zhangshuo/pwscf/pseudo',
outdir='./tmp'
tstress = .true. ,
tprnfor = .true. ,
/
&system
ibrav= 2,
celldm(1) =6.8615,
nat= 1,
ntyp= 1,
ecutwfc = 30,
ecutrho = 300.0 ,
occupations='smearing',
smearing = 'mp'
degauss =0.02
/
&electrons
electron_maxstep = 70 ,
conv_thr = 1.0d-12 ,
diagonalization = 'cg',
mixing_beta = 0.7
/
ATOMIC_SPECIES
Cu 63.55 Cu.pbe-n-van_ak.UPF
ATOMIC_POSITIONS
Cu 0.00 0.00 0.00
K_POINTS AUTOMATIC
16 16 16 0 0 0
bands¼ÆËãÎļþ
&control
calculation='bands'
restart_mode='from_scratch',
prefix='Cu',
pseudo_dir = '/public/home/zhangshuo/pwscf/pseudo',
outdir='./tmp'
tstress = .true. ,
tprnfor = .true. ,
/
&system
ibrav= 2,
celldm(1) =6.8615,
nat= 1,
ntyp= 1,
ecutwfc = 30.0,
ecutrho = 300.0 ,
nbnd = 12
occupations='smearing',
smearing='mp',
degauss=0.02
/
&electrons
electron_maxstep = 70 ,
conv_thr = 1.0d-12 ,
diagonalization = 'cg',
mixing_beta = 0.7
/
ATOMIC_SPECIES
Cu 63.55 Cu.pbe-n-van_ak.UPF
ATOMIC_POSITIONS
Cu 0.0 0.0 0.0
K_POINTS
141
0.000000 0.000000 0.000000 1.00
0.025000 0.000000 0.000000 1.00
0.050000 0.000000 0.000000 1.00
0.075000 0.000000 0.000000 1.00
0.100000 0.000000 0.000000 1.00
0.125000 0.000000 0.000000 1.00
0.150000 0.000000 0.000000 1.00
0.175000 0.000000 0.000000 1.00
0.200000 0.000000 0.000000 1.00
0.225000 0.000000 0.000000 1.00
0.250000 0.000000 0.000000 1.00
0.275000 0.000000 0.000000 1.00
0.300000 0.000000 0.000000 1.00
0.325000 0.000000 0.000000 1.00
0.350000 0.000000 0.000000 1.00
0.375000 0.000000 0.000000 1.00
0.400000 0.000000 0.000000 1.00
0.425000 0.000000 0.000000 1.00
0.450000 0.000000 0.000000 1.00
0.475000 0.000000 0.000000 1.00
0.500000 0.000000 0.000000 1.00
0.525000 0.000000 0.000000 1.00
0.550000 0.000000 0.000000 1.00
0.575000 0.000000 0.000000 1.00
0.600000 0.000000 0.000000 1.00
0.625000 0.000000 0.000000 1.00
0.650000 0.000000 0.000000 1.00
0.675000 0.000000 0.000000 1.00
0.700000 0.000000 0.000000 1.00
0.725000 0.000000 0.000000 1.00
0.750000 0.000000 0.000000 1.00
0.775000 0.000000 0.000000 1.00
0.800000 0.000000 0.000000 1.00
0.825000 0.000000 0.000000 1.00
0.850000 0.000000 0.000000 1.00
0.875000 0.000000 0.000000 1.00
0.900000 0.000000 0.000000 1.00
0.925000 0.000000 0.000000 1.00
0.950000 0.000000 0.000000 1.00
0.975000 0.000000 0.000000 1.00
1.000000 0.000000 0.000000 1.00
1.000000 0.000000 0.025000 1.00
1.000000 0.000000 0.050000 1.00
1.000000 0.000000 0.075000 1.00
1.000000 0.000000 0.100000 1.00
1.000000 0.000000 0.125000 1.00
1.000000 0.000000 0.150000 1.00
1.000000 0.000000 0.175000 1.00
1.000000 0.000000 0.200000 1.00
1.000000 0.000000 0.225000 1.00
1.000000 0.000000 0.250000 1.00
1.000000 0.000000 0.275000 1.00
1.000000 0.000000 0.300000 1.00
1.000000 0.000000 0.325000 1.00
1.000000 0.000000 0.350000 1.00
1.000000 0.000000 0.375000 1.00
1.000000 0.000000 0.400000 1.00
1.000000 0.000000 0.425000 1.00
1.000000 0.000000 0.450000 1.00
1.000000 0.000000 0.475000 1.00
1.000000 0.000000 0.500000 1.00
0.975000 0.025000 0.500000 1.00
0.950000 0.050000 0.500000 1.00
0.925000 0.075000 0.500000 1.00
0.900000 0.100000 0.500000 1.00
0.875000 0.125000 0.500000 1.00
0.850000 0.150000 0.500000 1.00
0.825000 0.175000 0.500000 1.00
0.800000 0.200000 0.500000 1.00
0.775000 0.225000 0.500000 1.00
0.750000 0.250000 0.500000 1.00
0.725000 0.275000 0.500000 1.00
0.700000 0.300000 0.500000 1.00
0.675000 0.325000 0.500000 1.00
0.650000 0.350000 0.500000 1.00
0.625000 0.375000 0.500000 1.00
0.600000 0.400000 0.500000 1.00
0.575000 0.425000 0.500000 1.00
0.550000 0.450000 0.500000 1.00
0.525000 0.475000 0.500000 1.00
0.500000 0.500000 0.500000 1.00
0.475000 0.475000 0.475000 1.00
0.450000 0.450000 0.450000 1.00
0.425000 0.425000 0.425000 1.00
0.400000 0.400000 0.400000 1.00
0.375000 0.375000 0.375000 1.00
0.350000 0.350000 0.350000 1.00
0.325000 0.325000 0.325000 1.00
0.300000 0.300000 0.300000 1.00
0.275000 0.275000 0.275000 1.00
0.250000 0.250000 0.250000 1.00
0.225000 0.225000 0.225000 1.00
0.200000 0.200000 0.200000 1.00
0.175000 0.175000 0.175000 1.00
0.150000 0.150000 0.150000 1.00
0.125000 0.125000 0.125000 1.00
0.100000 0.100000 0.100000 1.00
0.075000 0.075000 0.075000 1.00
0.050000 0.050000 0.050000 1.00
0.025000 0.025000 0.025000 1.00
0.000000 0.000000 0.000000 1.00
0.025000 0.025000 0.000000 1.00
0.050000 0.050000 0.000000 1.00
0.075000 0.075000 0.000000 1.00
0.100000 0.100000 0.000000 1.00
0.125000 0.125000 0.000000 1.00
0.150000 0.150000 0.000000 1.00
0.175000 0.175000 0.000000 1.00
0.200000 0.200000 0.000000 1.00
0.225000 0.225000 0.000000 1.00
0.250000 0.250000 0.000000 1.00
0.275000 0.275000 0.000000 1.00
0.300000 0.300000 0.000000 1.00
0.325000 0.325000 0.000000 1.00
0.350000 0.350000 0.000000 1.00
0.375000 0.375000 0.000000 1.00
0.400000 0.400000 0.000000 1.00
0.425000 0.425000 0.000000 1.00
0.450000 0.450000 0.000000 1.00
0.475000 0.475000 0.000000 1.00
0.500000 0.500000 0.000000 1.00
0.525000 0.525000 0.000000 1.00
0.550000 0.550000 0.000000 1.00
0.575000 0.575000 0.000000 1.00
0.600000 0.600000 0.000000 1.00
0.625000 0.625000 0.000000 1.00
0.650000 0.650000 0.000000 1.00
0.675000 0.675000 0.000000 1.00
0.700000 0.700000 0.000000 1.00
0.725000 0.725000 0.000000 1.00
0.750000 0.750000 0.000000 1.00
0.775000 0.675000 0.000000 1.00
0.800000 0.600000 0.000000 1.00
0.825000 0.525000 0.000000 1.00
0.850000 0.450000 0.000000 1.00
0.875000 0.375000 0.000000 1.00
0.900000 0.300000 0.000000 1.00
0.925000 0.225000 0.000000 1.00
0.950000 0.150000 0.000000 1.00
0.975000 0.075000 0.000000 1.00
1.000000 0.000000 0.000000 1.00
band.inÎļþ
&inputpp
outdir = './tmp'
prefix = 'Cu'
filband = 'bands.dat'
/
plotbandÎļþ
bands.dat
0 20.00
bands.xmgr
bands.ps
12.3637
5.00 12.3637
/
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