https://wiki.anl.gov/wiki_cnm/index.php?action=history&feed=atom&title=HPC%2FBenchmarks%2FGeneration_1_vs_2%2Fvasp%2Finput
HPC/Benchmarks/Generation 1 vs 2/vasp/input - Revision history
2026-07-14T09:32:19Z
Revision history for this page on the wiki
MediaWiki 1.43.9
https://wiki.anl.gov/wiki_cnm/index.php?title=HPC/Benchmarks/Generation_1_vs_2/vasp/input&diff=2582&oldid=prev
Stern: created
2010-03-15T00:54:42Z
<p>created</p>
<p><b>New page</b></p><div>== INCAR ==<br />
<pre><br />
SYSTEM = Al12Mg17<br />
ISTART = 0<br />
ISMEAR = 1<br />
SIGMA = 0.1<br />
ISIF = 3<br />
PREC = HIGH<br />
IBRION = 2<br />
LWAVE = .FALSE.<br />
LCHARG = .FALSE.<br />
LREAL = .TRUE.<br />
ENCUT = 346<br />
</pre><br />
<br />
== KPOINTS ==<br />
<pre><br />
KPOINTS file<br />
0<br />
Monkhorst-Pack<br />
10 10 10<br />
0 0 0<br />
</pre><br />
<br />
== POSCAR ==<br />
<pre><br />
Al12Mg17<br />
1.0000000000<br />
-5.2719000000 5.2719000000 5.2719000000<br />
5.2719000000 -5.2719000000 5.2719000000<br />
5.2719000000 5.2719000000 -5.2719000000<br />
12 17<br />
Direct<br />
0.3679000000 0.3679000000 0.1908000000 Al<br />
0.1771000000 0.1771000000 0.8092000000 Al<br />
0.6321000000 0.8229000000 0.0000000000 Al<br />
0.8229000000 0.6321000000 0.0000000000 Al<br />
0.1908000000 0.3679000000 0.3679000000 Al<br />
0.3679000000 0.1908000000 0.3679000000 Al<br />
0.0000000000 0.8229000000 0.6321000000 Al<br />
0.1771000000 0.8092000000 0.1771000000 Al<br />
0.8092000000 0.1771000000 0.1771000000 Al<br />
0.8229000000 0.0000000000 0.6321000000 Al<br />
0.0000000000 0.6321000000 0.8229000000 Al<br />
0.6321000000 0.0000000000 0.8229000000 Al<br />
0.3975000000 0.3975000000 0.7164000000 Mg<br />
0.6811000000 0.6811000000 0.2836000000 Mg<br />
0.6025000000 0.3189000000 0.0000000000 Mg<br />
0.3189000000 0.6025000000 0.0000000000 Mg<br />
0.7164000000 0.3975000000 0.3975000000 Mg<br />
0.3975000000 0.7164000000 0.3975000000 Mg<br />
0.0000000000 0.3189000000 0.6025000000 Mg<br />
0.6811000000 0.2836000000 0.6811000000 Mg<br />
0.2836000000 0.6811000000 0.6811000000 Mg<br />
0.3189000000 0.0000000000 0.6025000000 Mg<br />
0.0000000000 0.6025000000 0.3189000000 Mg<br />
0.6025000000 0.0000000000 0.3189000000 Mg<br />
0.6480000000 0.6480000000 0.6480000000 Mg<br />
0.0000000000 0.0000000000 0.3520000000 Mg<br />
0.3520000000 0.0000000000 0.0000000000 Mg<br />
0.0000000000 0.3520000000 0.0000000000 Mg<br />
0.0000000000 0.0000000000 0.0000000000 Mg<br />
</pre><br />
<br />
== POTCAR ==<br />
<pre><br />
PAW_GGA Al 05Jan2001<br />
3.00000000000000000<br />
parameters from PSCTR are:<br />
VRHFIN =Al: s2p1<br />
LEXCH = 91<br />
EATOM = 53.6910 eV, 3.9462 Ry<br />
...<br />
<br />
PAW_GGA Mg 05Jan2001<br />
2.00000000000000000<br />
parameters from PSCTR are:<br />
VRHFIN =Mg: s2p0<br />
LEXCH = 91<br />
EATOM = 23.0823 eV, 1.6965 Ry<br />
...<br />
</pre><br />
(abbreviated)</div>
Stern