--- On Tue, 28/7/09, Neel Singh <neelphysics at yahoo.in> wrote:
Hi all,
?I am new to PWSCF and trying to calculate Band structure of YVO4 but facing
two problems ?
1.)No band is plotted in grpah above 0.0 value. The band structure is very
large? , as in the? band? Output file? it is calculated like
?End of band structure calculation
????????? k = 0.0000 0.0000 0.0000???? band energies (ev):
-12.5188 -12.0378 -11.9977 -11.5969 -11.2203 -11.0959 -10.5816 -10.5411
?? -10.4664 -10.4588 -10.0894 -10.0558? -9.6071? -9.5783? -9.0182? -8.9833
???? 0.3058?? 0.6382?? 0.7747?? 0.9726?? 1.3117?? 1.4323?? 1.4740?? 1.5240
means band gap at gamma = 0.3058-(-8.9833)=
8.2891
?which is very large ??
2) In the output of SCF and Bands , the output file has 4 warnings
?warning: symmetry operation #? 3 not allowed.?? fractional translation:
?????? 0.0000000 -0.5000000? 0.1164604? in crystal coordinates
???? warning: symmetry operation #? 4 not allowed.?? fractional translation:
?????? 0.0000000? 0.0000000? 0.1164604? in crystal coordinates
???? warning: symmetry operation # 25 not allowed.?? fractional translation:
?????? 0.0000000? 0.0000000? 0.1164604? in crystal coordinates
???? warning: symmetry operation # 26 not allowed.?? fractional translation:
?????? 0.0000000 -0.5000000? 0.1164604? in
crystal coordinates
for this I have already increase the following quantities? in the? increments
kinetic-energy cutoff???? =????? 40.0000? Ry to 60
???? charge density cutoff???? =???? 250.0000? Ry to 400
But still the warnings are there.
Please help me. I will be very thankful. My Inputs for the calculations are
following:
SCF INPUTS
&control
??? calculation='scf',
??? restart_mode='from_scratch',
??? prefix='yvo'
??? pseudo_dir = '/home/physics/pseudo/',
??? outdir='/home/physics/work/yvo/temp'
?/
?&system
??? ibrav =1, a=7.118300514, b= 7.118300514, c=6.289300454
, nat =24, ntyp= 3,? ecutwfc = 40.0,ecutrho=250,
?occupations='smearing',
smearing='mp', degauss=0.01,
?/
?&electrons
??? mixing_beta = 0.7
??? diagonalization = 'david'
??? conv_thr =? 1.0e-4
/
?&ions
?/
ATOMIC_SPECIES
? Y???? 88.90585???? Y.pbe-nsp-van.UPF
? V???? 50.9415????? V.pbe-sp-van.UPF
? O???? 15.9994????? O.pbe-van_ak.UPF
ATOMIC_POSITIONS {angstrom}
Y???????????? 0.000000000?? 5.338725356??? 0.786162553
Y???????????? 3.559150238?? 1.779575118??? 3.930812762
Y???????????? 3.559150238??
5.338725356??? 2.358487657
Y???????????? 0.000000000?? 1.779575118??? 5.503137866
V???????????? 0.000000000?? 1.779575118??? 2.358487657
V???????????? 3.559150238?? 5.338725356??? 5.503137866
V???????????? 0.000000000?? 5.338725356??? 3.930812762
V???????????? 3.559150238?? 1.779575118??? 0.786162553
O???????????? 0.000000000?? 3.090765987???
1.262891534
O???????????? 3.559150238?? 6.649916224??? 4.407541744
O???????????? 3.559150238?? 4.027534488??? 4.407541744
O???????????? 0.000000000?? 0.468384251??? 1.262891534
O???????????? 5.807109607?? 5.338725356??? 2.835216639
O???????????? 4.870341106?? 1.779575118??? 5.979866849
O???????????? 3.559150238?? 3.090765987??? 1.881758675
O????????????
0.000000000?? 6.649916224??? 5.026408885
O???????????? 0.000000000?? 4.027534488??? 5.026408885
O???????????? 3.559150238?? 0.468384251??? 1.881758675
O???????????? 4.870341106?? 5.338725356??? 0.30943357
O???????????? 5.807109607?? 1.779575118??? 3.45408378
O???????????? 1.311190868?? 1.779575118??? 3.45408378
O???????????? 2.247959369?? 5.338725356???
0.30943357
O???????????? 2.247959369?? 1.779575118??? 5.979866849
O???????????? 1.311190868?? 5.338725356??? 2.835216639
K_POINTS {automatic}
? 2 2 2 0 0 0
------------------------------------------------------------------------------------------------
???????????????????????????????????? BANDS INPUT
---------------------------------------------------------------------------------------------------
&control
??? calculation='bands'
??? pseudo_dir = '/home/physics/pseudo/',
???
outdir='/home/physics/work/yvo/temp',
??? prefix='yvo',
?
?/
?&system
??? ibrav =1, a=7.118300514, b= 7.118300514, c=6.289300454, nat=24, ntyp=3,
ecutwfc = 40.0,ecutrho=250, occupations='smearing', smearing='mp',
degauss=0.01, nbnd= 98,
???
?/
?&electrons
?? mixing_beta=0.7
?? conv_thr=1.0e-4
?diagonalization = 'david'
/
&ions
?/
ATOMIC_SPECIES
?Y?????? 88.90585???? Y.pbe-nsp-van.UPF
? V????? 50.9415????? V.pbe-sp-van.UPF
? O???? 15.9994????? O.pbe-van_ak.UPF
ATOMIC_POSITIONS {angstrom}
Y???????????? 0.000000000?? 5.338725356???
0.786162553
..
..
..
O? ............ ?????
K_POINTS
?26
0.000 0.000 0.000? 1
0.000 0.000 0.125? 1
0.000 0.000 0.250? 1
0.000 0.000 0.375? 1
0.000 0.000 0.500? 1????????????????????????????
0.125 0.125 0.500? 1????????????????????????????
0.250 0.250 0.500? 1????????????????????????????
0.375 0.375 0.500?
1???????????????????????????
0.500 0.500 0.500? 1????????????????????????????
0.500 0.500 0.333? 1????????????????????????????
0.500 0.500 0.166? 1????????????????????????????
0.500 0.500 0.000? 1????????????????????????????
0.375
0.375 0.000? 1????????????????????????????
0.250 0.250 0.000? 1????????????????????????????
0.125 0.125 0.000? 1????????????????????????????
0.000 0.000 0.000? 1????????????????????????????
0.000 0.000 0.166?
1???????????????????????????
0.000 0.000 0.333? 1????????????????????????????
0.000 0.166 0.500? 1??????????????????????????
0.000 0.333 0.500? 1???????????????????????????
0.000 0.500 0.500? 1????????????????????????????
0.000 0.500 0.333?
1????????????????????????????
0.000 0.500 0.166? 1????????????????????????????
0.000 0.500 0.000? 1????????????????????????????
0.000 0.333 0.000? 1????????????????????????????
0.000 0.166 0.000? 1
---------------------------------------------------------------------------------------
-----------------------------------------------------------------------------
&inputpp
??? prefix? = 'yvo'
??? outdir = '/home/physics/work/yvo/temp'
??? filband = 'yvobands.dat'
/
----------------------------------------------------------------------------------
-----------------------------------------------------------------------------------
yvobands.dat
-15? 10
yvobands.xmgr
yvobands.ps
6.1088
1.0? 6.1088
--------------------------------------------------------
-------------------------------------------------- please help . Thanks in
Advance
With Regards.
Neel Singh
University of Delhi
India,
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