Dear Alhassan Shuaibu,
As already stated in the previous answer, there is a problem in your
structure: I guess that the coordinates are _not_ given ?ngstr?m like
stated in your input. And the k points, ibrav = 5 would suggest that you
need a more homogeneous k point sampling in all directions, doesn't it?
Indeed the cut-off energz is far too low; I don't know these
elements/pseudo potentials too well, but they might also require an
ecutwfc of > 100 Ry. Please test carefully (eg forces as a function of the
cut-off energy etc).
Greetings,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
Institut f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich
Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935
On Sun, 12 Jan 2014, Alhassan Shuaibu wrote:
> Hello
> I am trying to do band structure calculations for Ternary Bi2Te2S.But I am
> getting a positive TOTAL energy . I have checked my crystal structure with
> Xcrysden, looks
> okay to me. please is this related to my generated coordinate?
> my INPUT FILE
> &CONTROL
> ??? calculation='scf'
> ??? restart_mode='from_scratch',
> ??? prefix='Bi2Te2SRH_exc1',
> ??? tstress = .true.
> ??? tprnfor = .true.
> ??? pseudo_dir ='/home/alhas/Alhas/espresso-5.0.2/pseudo/' ,
> ??? outdir='/home/alhas/Alhas/espresso-5.0.2/bin/' ,
> ?/
> ?&SYSTEM
> ??????????????????? ibrav =? 5,
> ???????????????????? a = 10.931,
> ???????????????????? cosab = 0.922901387,
> ???????????????????? nat = 5,
> ???????????????????? ntyp = 3,
> ???????????????????? ecutwfc = 20 ,
> ????????????????????
> /
> ?&ELECTRONS
> ?????????????? conv_thr = 1.0d-8
> ??????????????? startingwfc = 'atomic' ,
> ???????????????? mixing_mode = 'plain' ,
> ???????????????? mixing_beta = 0.7 ,
> ????????????????
> /
>
> ATOMIC_SPECIES
> Bi 208.9804 Bi.pbe-hgh.UPF
> Te 127.6??? Te.pbe-hgh.UPF
> S? 32.065?? S.pbe-hgh.UPF
> ATOMIC_POSITIONS (angstrom)
> ? Bi????? 0.38788600000000?? 0.38788600000000?? 0.38788600000000??
> ? Bi????? 0.61211400000000?? 0.61211400000000?? 0.61211400000000?
> ? Te????? 0.77733500000000?? 0.77733500000000?? 0.77733500000000?
> ? Te????? 0.22266500000000?? 0.22266500000000?? 0.22266500000000?
> ? S?????? 0.00000000000000?? 0.00000000000000?? 0.00000000000000?
> K_POINTS (automatic)
> ?7 7 1 0 0 0???
> and the OUT PUT FILE LOOK LIKE
>
