[Pw_forum] Fwd: A unexpected band-structure calculation result
李飞
lifei.edu.cn at gmail.com
Thu Oct 23 15:52:42 CEST 2008
I'm a software engineering student. I'm doing some theoretical physics
calculation work for my thesis recently. I haven't learned any physics
course and I just read some books.
My targets are band-structure and dos. I got my band-structure calculation
result (http://pkm.yi.org/lf/temp/band.png) yesterday.
I find there is no curve on the left part. Moreover, the band-structure
shows my target material is one of semiconductor ones. but what i want is
some intermediate bands in the a gap. that will show my dopping action make
it work.
Any suggestion (*about pseudo, occupation,CELL_PARAMETERS,ATOMIC_POSITIONS,
K_POINT and all*) is welcomed. Thank you for reply.
My input file begin:
&CONTROL
calculation = "scf",
pseudo_dir = "../pseudo",
wfcdir = "../tmp",
outdir = "../out",
restart_mode= 'from_scratch',
prefix = 'SrTiO3' ,
disk_io = 'minimal' ,
verbosity = 'high' ,
nstep = 1000 ,
tstress = .true. ,
tprnfor = .true. ,
dt = 100 ,
/
&SYSTEM
ibrav = 0,
nat = 10,
ntyp = 4,
ecutwfc = 40 ,
occupations = 'tetrahedra' ,
degauss = 0.005 ,
smearing = 'methfessel-paxton' ,
/
&electrons
electron_maxstep = 100,
conv_thr = 1E-5 ,
startingpot = 'atomic' ,
startingwfc = 'atomic' ,
mixing_mode = 'plain' ,
mixing_beta = 0.2 ,
diagonalization = 'david' ,
/
CELL_PARAMETERS cubic
15.104837196 0.00000000 0.00000000
0.0000000000 7.67288736 0.00000000
0.0000000000 0.00000000 7.67288736
ATOMIC_SPECIES
O 15.9994 O.pbe-van_ak.UPF
Ti 47.867 Ti.pbe-sp-van_ak.UPF
Ni 58.6934 Ni.pbe-nd-rrkjus.UPF
Sr 87.62 Sr.pbe-nsp-van.UPF
ATOMIC_POSITIONS (crystal)
O 1.1102230246E-16 5.0000000000E-01 5.0000000000E-01
O 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
O 2.5667504920E-01 2.2958874039E-41 5.0000000000E-01
O 7.4332495080E-01 -2.2958874039E-41 5.0000000000E-01
O 2.5667504920E-01 5.0000000000E-01 2.2958874039E-41
O 7.4332495080E-01 5.0000000000E-01 -2.2958874039E-41
Ti 2.5625323521E-01 5.0000000000E-01 5.0000000000E-01
Ti 7.4374676479E-01 5.0000000000E-01 5.0000000000E-01
Ni 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
Sr 1.1102230246E-16 0.0000000000E+00 0.0000000000E+00
K_POINTS (automatic)
8 8 8 0 0 0
################################################################################
Band.in
################################################################################
&CONTROL
calculation = "bands",
pseudo_dir = "../pseudo",
wfcdir = "../tmp",
outdir = "../out",
restart_mode= 'from_scratch',
prefix = 'SrTiO3' ,
disk_io = 'minimal' ,
wf_collect = .true.,
verbosity = 'high' ,
/
&SYSTEM
ibrav = 0,
nat = 10,
ntyp = 4,
ecutwfc = 40 ,
nbnd = 60,
occupations = 'tetrahedra' ,
degauss = 0.005 ,
smearing = 'methfessel-paxton' ,
/
&electrons
conv_thr = 1E-5 ,
/
CELL_PARAMETERS cubic
15.104837196 0.00000000 0.00000000
0.0000000000 7.67288736 0.00000000
0.0000000000 0.00000000 7.67288736
ATOMIC_SPECIES
O 15.9994 O.pbe-van_ak.UPF
Ti 47.867 Ti.pbe-sp-van_ak.UPF
Ni 58.6934 Ni.pbe-nd-rrkjus.UPF
Sr 87.62 Sr.pbe-nsp-van.UPF
ATOMIC_POSITIONS (crystal)
O 1.1102230246E-16 5.0000000000E-01 5.0000000000E-01
O 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
O 2.5667504920E-01 2.2958874039E-41 5.0000000000E-01
O 7.4332495080E-01 -2.2958874039E-41 5.0000000000E-01
O 2.5667504920E-01 5.0000000000E-01 2.2958874039E-41
O 7.4332495080E-01 5.0000000000E-01 -2.2958874039E-41
Ti 2.5625323521E-01 5.0000000000E-01 5.0000000000E-01
Ti 7.4374676479E-01 5.0000000000E-01 5.0000000000E-01
Ni 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
Sr 1.1102230246E-16 0.0000000000E+00 0.0000000000E+00
K_POINTS
57
0.5000 0.2500 0.7500 1.0000
0.5000 0.2250 0.6750 1.0000
0.5000 0.2000 0.6000 1.0000
0.5000 0.1750 0.5250 1.0000
0.5000 0.1500 0.4500 1.0000
0.5000 0.1250 0.3750 1.0000
0.5000 0.1000 0.3000 1.0000
0.5000 0.0750 0.2250 1.0000
0.5000 0.0500 0.1500 1.0000
0.5000 0.0250 0.0750 1.0000
0.5000 0.0000 0.0000 1.0000
0.4583 0.0000 0.0000 1.0000
0.4167 0.0000 0.0000 1.0000
0.3750 0.0000 0.0000 1.0000
0.3333 0.0000 0.0000 1.0000
0.2917 0.0000 0.0000 1.0000
0.2500 0.0000 0.0000 1.0000
0.2083 0.0000 0.0000 1.0000
0.1667 0.0000 0.0000 1.0000
0.1250 0.0000 0.0000 1.0000
0.0833 0.0000 0.0000 1.0000
0.0417 0.0000 0.0000 1.0000
0.0000 0.0000 0.0000 1.0000
0.0278 0.0000 0.0278 1.0000
0.0556 0.0000 0.0556 1.0000
0.0833 0.0000 0.0833 1.0000
0.1111 0.0000 0.1111 1.0000
0.1389 0.0000 0.1389 1.0000
0.1667 0.0000 0.1667 1.0000
0.1944 0.0000 0.1944 1.0000
0.2222 0.0000 0.2222 1.0000
0.2500 0.0000 0.2500 1.0000
0.2778 0.0000 0.2778 1.0000
0.3056 0.0000 0.3056 1.0000
0.3333 0.0000 0.3333 1.0000
0.3611 0.0000 0.3611 1.0000
0.3889 0.0000 0.3889 1.0000
0.4167 0.0000 0.4167 1.0000
0.4444 0.0000 0.4444 1.0000
0.4722 0.0000 0.4722 1.0000
0.5000 0.0000 0.5000 1.0000
0.5000 0.0313 0.5313 1.0000
0.5000 0.0625 0.5625 1.0000
0.5000 0.0938 0.5938 1.0000
0.5000 0.1250 0.6250 1.0000
0.5000 0.1563 0.6563 1.0000
0.5000 0.1875 0.6875 1.0000
0.5000 0.2188 0.7188 1.0000
0.5000 0.2500 0.7500 1.0000
0.4375 0.2188 0.6563 1.0000
0.3750 0.1875 0.5625 1.0000
0.3125 0.1563 0.4688 1.0000
0.2500 0.1250 0.3750 1.0000
0.1875 0.0938 0.2813 1.0000
0.1250 0.0625 0.1875 1.0000
0.0625 0.0313 0.0938 1.0000
0.0000 0.0000 0.0000 1.0000
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