[Pw_forum] Band Strcture calculation with PW
Claudio Attaccalite
claudio.attaccalite at gmail.com
Wed Aug 2 15:58:08 CEST 2006
Hi I just
stared to use PWSCF and I have a problem to calculate the band structure of
an hexagonal BN sheet
It seems that the conduction states do not converge, any hints?
This are my input files:
**************** BN SCF ****************
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='hbn',
pseudo_dir = '/home/attacc/espresso-3.1.1/pseudo/',
outdir='/home/attacc/tmp/'
/
&system
ibrav= 4
celldm(1) = 4.7177372151
celldm(3) = 10
nat= 2
ntyp= 2
ecutwfc =25.0,
/
&electrons
diagonalization='cg'
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
B 10.811 B.pz-vbc.UPF
N 14.00674 N.pz-vbc.UPF
ATOMIC_POSITIONS crystal
B 0 0 0
N 0.333333333333333 0.66666666666666666 0
K_POINTS automatic
6 6 1 0 0 0
*****************************************************
********************* BN bands ******************
&control
calculation='nscf'
pseudo_dir = '/home/attacc/espresso-3.1.1/pseudo/',
outdir='/home/attacc/tmp/',
prefix='hbn'
verbosity = 'high'
/
&system
ibrav= 4
celldm(1) = 4.7177372151
celldm(3) = 10
nat= 2
ntyp= 2
ecutwfc =25.0,
nbnd = 8
/
&electrons
diago_full_acc = .TRUE.
/
ATOMIC_SPECIES
B 10.811 B.pz-vbc.UPF
N 14.00674 N.pz-vbc.UPF
ATOMIC_POSITIONS crystal
B 0 0 0
N 0.333333333333333 0.66666666666666666 0
K_POINTS
25
0 0 0 1
.0333333333 .0333333333 0 1
.0666666666 .0666666666 0 1
.0999999999 .0999999999 0 1
.1333333332 .1333333332 0 1
.1666666665 .1666666665 0 1
.1999999998 .1999999998 0 1
.2333333331 .2333333331 0 1
.2666666664 .2666666664 0 1
.2999999997 .2999999997 0 1
.3333333330 .3333333330 0 1
.277777777 .361111111 0 1
.222222222 .388888888 0 1
.166666666 .416666666 0 1
.111111111 .444444444 0 1
.055555555 .472222222 0 1
0 0.5 0 1
0 .4375000000 0 1
0 .3750000000 0 1
0 .3125000000 0 1
0 .2500000000 0 1
0 .1875000000 0 1
0 .1250000000 0 1
0 .0625000000 0 1
0 0 0 1
Thanks in advance
Claudio
==========================================================
Claudio Attaccalite
Institute for Electronics, Microelectronics, and Nanotechnology
Dept. ISEN
B.P. 60069
59652 Villeneuve d'Ascq Cedex France
Skype: claudioattaccalite
web site: www.attaccalite.altervista.org
===========================================================
Freely download scientific books from: www.freescience.info
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