[Pw_forum] Band Strcture calculation with PW

[Claudio Attaccalite]

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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