[Pw_forum] E-V Curve

[Bramha Pandey]

Dear Anik, I suspect your input is ibrav= 4,celldm(1)=10 ,celldm(3)=5.7,
instead of what you want for  lattice is 8.73 and c/a ratio is 0.576.
in my view celldm(1)=10 au and celldm(3) is c/a i.e 5.7 which is very large
as you wanted 0.576.
so see  the input file and try to see the structure of the input.


On Tue, Nov 12, 2013 at 4:31 PM, Anik Shrivastava <
anikshrivastava05 at gmail.com> wrote:

> Hii
> I am trying scf calculation for single boron atom and trying to fix
> lattice constant as boron standard lattice constant for tetragonal(or
> rhombohedral) lattice is 8.73 and c/a ratio is 0.576,but when i check
> E-V curve it shows straight line or similar pattern, can anyone tell
> wats wrong with my inputs
> these are
>
> &control
>
> calculation='scf'
>
> pseudo_dir = '/home/metal/Desktop/espresso-5.0.2/pseudo/',
>
> outdir='/home/metal/tmp/'
>
> prefix='b'
>
> /
>
> &system
>
> ibrav= 4,celldm(1)=10 ,celldm(3)=5.7, nat= 1, ntyp= 1,
>
> ecutwfc =35.0,ecutrho=420, occupations='smearing',
> smearing='gaussian', degauss=0.02
>
> /
>
> &electrons
>
> diagonalization='cg'
>
> conv_thr = 1.0e-8
>
> mixing_beta = 0.7
>
>
> /
>
> ATOMIC_SPECIES
>
> B 10.81 B.pz-n-rrkjus_psl.0.1.UPF
>
> ATOMIC_POSITIONS
>
> B 0.00 0.00 0.00
>
> K_POINTS(automatic)
>
> 4 4 1 0 0 0
>
>
>
>
> Anik shrivastava
> Senior Research Fellow
> Naval Materials Research Lab,DRDO
> Mumbai-400085
> India
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>



-- 
Thanks and Regards
Bramha Prasad Pandey
GLA University
Mathura (U.P)
INDIA.
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