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

[Daryl Chrzan]

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