[Pw_forum] Strange band structure diagram

Lun Yue lyue at gmx.net
Mon Feb 21 00:45:24 CET 2011


Dear pwscf users,

I did some calculations about bulk TiO2 rutile and got a really strange band structure diagram:
http://img840.imageshack.us/i/rutilebands.png/

I checked the input files but could not find the problem, please help me in figuring out it.


Best regards,
Lun Yue

My input files:

======= rutile.scf.in ===============

 &control
    calculation = 'scf',
    prefix = 'rutile_scf',
    verbosity = 'default',
/
 &system
    ibrav = 6, 
    celldm(1) = 8.680890966, 
    celldm(3) = 0.64394729330137, 
    nat =  6, 
    ntyp = 2,
    ecutwfc = 40,
    ecutrho = 400,
    occupations = 'fixed',
    nbnd = 40,
 /
 &electrons
    conv_thr = 1.0e-09,
    electron_maxstep = 100,
    mixing_beta = 0.3,
    conv_thr = 1.0e-08,
    mixing_mode = 'plain',  
 /

ATOMIC_SPECIES
 O 15.999  O.pbe-van_ak.UPF
 Ti 47.867 Ti.pbe-sp-van_ak.UPF
ATOMIC_POSITIONS (angstrom)
Ti  0.00000000  0.00000000  0.00000000
Ti  2.29686500  2.29686500  1.47906000
O   1.40246577  1.40246577  0.00000000
O  -1.40246577 -1.40246577  0.00000000
O   3.69933077  0.89439923  1.47906000
O   0.89439923  3.69933077  1.47906000
K_POINTS (automatic)
  6 6 6 0 0 0



========= rutile.bands.in =============

 &control
    calculation = 'bands',
    prefix = 'rutile_scf',
    verbosity = 'default',
/
 &system
    ibrav = 6, 
    celldm(1) = 8.680890966, 
    celldm(3) = 0.64394729330137, 
    nat =  6, 
    ntyp = 2,
    ecutwfc = 40,
    ecutrho = 400,
    occupations = 'fixed',
    nbnd = 40,
 /
 &electrons
    conv_thr = 1.0e-09,
    electron_maxstep = 100,
    mixing_beta = 0.3,
    conv_thr = 1.0e-08,
    mixing_mode = 'plain',  
 /

ATOMIC_SPECIES
 O 15.999  O.pbe-van_ak.UPF
 Ti 47.867 Ti.pbe-sp-van_ak.UPF
ATOMIC_POSITIONS (angstrom)
Ti  0.00000000  0.00000000  0.00000000
Ti  2.29686500  2.29686500  1.47906000
O   1.40246577  1.40246577  0.00000000
O  -1.40246577 -1.40246577  0.00000000
O   3.69933077  0.89439923  1.47906000
O   0.89439923  3.69933077  1.47906000
K_POINTS crystal
60
        0.5000000000    0.0000000000    0.5000000000    1.0
        0.4750000000    0.0000000000    0.4750000000    1.0
        0.4500000000    0.0000000000    0.4500000000    1.0
        0.4250000000    0.0000000000    0.4250000000    1.0
        0.4000000000    0.0000000000    0.4000000000    1.0
        0.3750000000    0.0000000000    0.3750000000    1.0
        0.3500000000    0.0000000000    0.3500000000    1.0
        0.3250000000    0.0000000000    0.3250000000    1.0
        0.3000000000    0.0000000000    0.3000000000    1.0
        0.2750000000    0.0000000000    0.2750000000    1.0
        0.2500000000    0.0000000000    0.2500000000    1.0
        0.2250000000    0.0000000000    0.2250000000    1.0
        0.2000000000    0.0000000000    0.2000000000    1.0
        0.1750000000    0.0000000000    0.1750000000    1.0
        0.1500000000    0.0000000000    0.1500000000    1.0
        0.1250000000    0.0000000000    0.1250000000    1.0
        0.1000000000    0.0000000000    0.1000000000    1.0
        0.0750000000    0.0000000000    0.0750000000    1.0
        0.0500000000    0.0000000000    0.0500000000    1.0
        0.0250000000    0.0000000000    0.0250000000    1.0
        0.0000000000    0.0000000000    0.0000000000    1.0
        0.0000000000    0.0454545455    0.0000000000    1.0
        0.0000000000    0.0909090909    0.0000000000    1.0
        0.0000000000    0.1363636364    0.0000000000    1.0
        0.0000000000    0.1818181818    0.0000000000    1.0
        0.0000000000    0.2272727273    0.0000000000    1.0
        0.0000000000    0.2727272727    0.0000000000    1.0
        0.0000000000    0.3181818182    0.0000000000    1.0
        0.0000000000    0.3636363636    0.0000000000    1.0
        0.0000000000    0.4090909091    0.0000000000    1.0
        0.0000000000    0.4545454545    0.0000000000    1.0
        0.0000000000    0.5000000000    0.0000000000    1.0
        0.0454545455    0.5000000000    0.0000000000    1.0
        0.0909090909    0.5000000000    0.0000000000    1.0
        0.1363636364    0.5000000000    0.0000000000    1.0
        0.1818181818    0.5000000000    0.0000000000    1.0
        0.2272727273    0.5000000000    0.0000000000    1.0
        0.2727272727    0.5000000000    0.0000000000    1.0
        0.3181818182    0.5000000000    0.0000000000    1.0
        0.3636363636    0.5000000000    0.0000000000    1.0
        0.4090909091    0.5000000000    0.0000000000    1.0
        0.4545454545    0.5000000000    0.0000000000    1.0
        0.5000000000    0.5000000000    0.0000000000    1.0
        0.5000000000    0.5000000000    0.0294117647    1.0
        0.5000000000    0.5000000000    0.0588235294    1.0
        0.5000000000    0.5000000000    0.0882352941    1.0
        0.5000000000    0.5000000000    0.1176470588    1.0
        0.5000000000    0.5000000000    0.1470588235    1.0
        0.5000000000    0.5000000000    0.1764705882    1.0
        0.5000000000    0.5000000000    0.2058823529    1.0
        0.5000000000    0.5000000000    0.2352941176    1.0
        0.5000000000    0.5000000000    0.2647058824    1.0
        0.5000000000    0.5000000000    0.2941176471    1.0
        0.5000000000    0.5000000000    0.3235294118    1.0
        0.5000000000    0.5000000000    0.3529411765    1.0
        0.5000000000    0.5000000000    0.3823529412    1.0
        0.5000000000    0.5000000000    0.4117647059    1.0
        0.5000000000    0.5000000000    0.4411764706    1.0
        0.5000000000    0.5000000000    0.4705882353    1.0
        0.5000000000    0.5000000000    0.5000000000    1.0

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