[Pw_forum] Si diamond-cubic to beta-Sn transformation

[mohnish pandey]

Dear Prof Daryl !
                          Can you please attach your VASP file also so that
I can have a closer look at your VASP file. In fact I did the calculation
with your input file and after optimizing the structure I was getting the
energy difference of 0.69 ev/atom. I just wanted to see the structures.

On Wed, Oct 6, 2010 at 4:09 AM, Daryl Chrzan <dcchrzan at berkeley.edu> wrote:

> Input files were stripped on the previous message.  Here they are as part
> of the message:
>
> Diamond Cubic:
>
>  &control
> calculation='scf'
> restart_mode='from_scratch',
> prefix='silicon',
> tstress= .true.
> tprnfor= .true.
> pseudo_dir='/Users/darylchrzan/ResearchProjects/PSEUDOS/',
>
> outdir='/Users/darylchrzan/Desktop/MSE215Fall2010/Assignments/One/BetaSn/tmp/'
> /
> &system
> ibrav=0,
> celldm(1)=7.29052,
> nat=2,
> ntyp=1,
> ecutwfc=29.3991,
> ecutrho=352.789,
> nbnd=8,
> smearing = 'gaussian',
> degauss = 0.02,
> /
>  &electrons
> diagonalization='cg'
> mixing_mode='plain'
> mixing_beta=0.7,
> conv_thr=3.0d-7,
> /
> ATOMIC_SPECIES
> Si 28.086 Si.pw91-n-van.UPF
> ATOMIC_POSITIONS crystal
> Si -0.125  0.125 -0.250 0 0 0
> Si 0.125  -0.125  0.250 0 0 0
> K_POINTS automatic
> 12 12 12 0 0 0
> CELL_PARAMETERS
> -0.5  0.5  0.707107
> 0.5 -0.5  0.707107
> 0.5  0.5 -0.707107
>
>
> Beta-Sn:
>
>  &control
> calculation='scf'
> restart_mode='from_scratch',
> prefix='silicon',
> tstress= .true.
> tprnfor= .true.
> pseudo_dir='/Users/darylchrzan/ResearchProjects/PSEUDOS/',
>
> outdir='/Users/darylchrzan/Desktop/MSE215Fall2010/Assignments/One/BetaSn/tmp/'
> /
> &system
> ibrav=0,
> celldm(1)=9.13116,
> nat=2,
> ntyp=1,
> ecutwfc=29.3991,
> ecutrho=352.789,
> nbnd=8,
> smearing = 'gaussian',
> degauss = 0.02,
> /
>  &electrons
> diagonalization='cg'
> mixing_mode='plain'
> mixing_beta=0.7,
> conv_thr=3.0d-7,
> /
> ATOMIC_SPECIES
> Si 28.086 Si.pw91-n-van.UPF
> ATOMIC_POSITIONS crystal
> Si -0.125  0.125 -0.250 0 0 0
> Si 0.125  -0.125  0.250 0 0 0
> K_POINTS automatic
> 12 12 12 0 0 0
> CELL_PARAMETERS
> -0.5  0.5  0.2735
> 0.5 -0.5  0.2735
> 0.5  0.5 -0.2735
>
>
>
> Daryl C. Chrzan
> Professor, Materials Science and Engineering
> University of California
> Berkeley, CA 94720
>
> and
>
> Materials Sciences Division
> Lawrence Berkeley National Laboratory
> Berkeley, CA 94720
>
> ph./fax: 510 643 1624
>
>
>
>
>
>
>
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>



-- 
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
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