Dear Prof Daryl !<div>                          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.<br>
<br><div class="gmail_quote">On Wed, Oct 6, 2010 at 4:09 AM, Daryl Chrzan <span dir="ltr"><<a href="mailto:dcchrzan@berkeley.edu">dcchrzan@berkeley.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
Input files were stripped on the previous message.  Here they are as part of the message:<br>
<br>
Diamond Cubic:<br>
<br>
 &control<br>
calculation='scf'<br>
restart_mode='from_scratch',<br>
prefix='silicon',<br>
tstress= .true.<br>
tprnfor= .true.<br>
pseudo_dir='/Users/darylchrzan/ResearchProjects/PSEUDOS/',<br>
outdir='/Users/darylchrzan/Desktop/MSE215Fall2010/Assignments/One/BetaSn/tmp/'<br>
/<br>
&system<br>
ibrav=0,<br>
celldm(1)=7.29052,<br>
nat=2,<br>
ntyp=1,<br>
ecutwfc=29.3991,<br>
ecutrho=352.789,<br>
nbnd=8,<br>
smearing = 'gaussian',<br>
degauss = 0.02,<br>
/<br>
 &electrons<br>
diagonalization='cg'<br>
mixing_mode='plain'<br>
mixing_beta=0.7,<br>
conv_thr=3.0d-7,<br>
/<br>
ATOMIC_SPECIES<br>
Si 28.086 Si.pw91-n-van.UPF<br>
ATOMIC_POSITIONS crystal<br>
Si -0.125  0.125 -0.250 0 0 0<br>
Si 0.125  -0.125  0.250 0 0 0<br>
K_POINTS automatic<br>
12 12 12 0 0 0<br>
CELL_PARAMETERS<br>
-0.5  0.5  0.707107<br>
0.5 -0.5  0.707107<br>
0.5  0.5 -0.707107<br>
<br>
<br>
Beta-Sn:<br>
<br>
 &control<br>
calculation='scf'<br>
restart_mode='from_scratch',<br>
prefix='silicon',<br>
tstress= .true.<br>
tprnfor= .true.<br>
pseudo_dir='/Users/darylchrzan/ResearchProjects/PSEUDOS/',<br>
outdir='/Users/darylchrzan/Desktop/MSE215Fall2010/Assignments/One/BetaSn/tmp/'<br>
/<br>
&system<br>
ibrav=0,<br>
celldm(1)=9.13116,<br>
nat=2,<br>
ntyp=1,<br>
ecutwfc=29.3991,<br>
ecutrho=352.789,<br>
nbnd=8,<br>
smearing = 'gaussian',<br>
degauss = 0.02,<br>
/<br>
 &electrons<br>
diagonalization='cg'<br>
mixing_mode='plain'<br>
mixing_beta=0.7,<br>
conv_thr=3.0d-7,<br>
/<br>
ATOMIC_SPECIES<br>
Si 28.086 Si.pw91-n-van.UPF<br>
ATOMIC_POSITIONS crystal<br>
Si -0.125  0.125 -0.250 0 0 0<br>
Si 0.125  -0.125  0.250 0 0 0<br>
K_POINTS automatic<br>
12 12 12 0 0 0<br>
CELL_PARAMETERS<br>
-0.5  0.5  0.2735<br>
0.5 -0.5  0.2735<br>
0.5  0.5 -0.2735<br>
<br>
<br>
<br>
Daryl C. Chrzan<br>
Professor, Materials Science and Engineering<br>
University of California<br>
Berkeley, CA 94720<br>
<br>
and<br>
<br>
Materials Sciences Division<br>
Lawrence Berkeley National Laboratory<br>
Berkeley, CA 94720<br>
<br>
ph./fax: 510 643 1624<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
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</blockquote></div><br><br clear="all"><br>-- <br>Regards,<br>MOHNISH,<br>-----------------------------------------------------------------<br>Mohnish Pandey<br>Y6927262,5th Year dual degree student,<br>Department of Chemical Engineering,<br>
IIT KANPUR, UP, INDIA<br>-----------------------------------------------------------------<br>
</div>