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Hi,<br>
<br>
You don't need k-points with a cluster, so that should speed up
things by a factor of 64. If you also use k-points gamma instead of
automatic 1 1 1 0 0 0 you can gain some more as well. If you want
further speed up you can put tqr=.true. under &electrons because
you are using ultrasoft pseudopotentials. If you are able to reduce
the cell size (which you have to check anyway) you can also gain
significant time.<br>
<br>
Cheers,<br>
Martin Andersson<br>
University of Copenhagen<br>
<br>
On 3/28/2011 10:19 PM, Wohlwend, Jennifer L CTR USAF AFMC AFRL/RXBT
wrote:
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<title>geometry optiiztion of metal clusters</title>
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<p dir="LTR"><span lang="en-us"></span><span lang="en-us"></span><span
lang="en-us"><font face="Andalus">I</font></span><span
lang="en-us"></span><span lang="en-us"></span><span
lang="en-us"><font face="Andalus">’</font></span><span
lang="en-us"></span><span lang="en-us"></span><span
lang="en-us"><font face="Andalus">m trying to perform geometry
optimization of some</font></span><span lang="en-us"></span><span
lang="en-us"></span><span lang="en-us"> <font face="Andalus">clusters
and</font></span><span lang="en-us"></span><span
lang="en-us"></span><span lang="en-us"> <font face="Andalus">they
are</font></span><span lang="en-us"></span><span
lang="en-us"></span><span lang="en-us"><font face="Andalus">
running extremely slow</font></span><span lang="en-us"></span><span
lang="en-us"></span><span lang="en-us"><font face="Andalus">.
For</font></span><span lang="en-us"></span><span
lang="en-us"></span><span lang="en-us"> <font face="Andalus">example</font></span><span
lang="en-us"></span><span lang="en-us"></span><span
lang="en-us"><font face="Andalus"> a TiO2 anatase cluster of
only 12 atoms has completed</font></span><span lang="en-us"></span><span
lang="en-us"></span><span lang="en-us"> <font face="Andalus">only
a few</font></span><span lang="en-us"></span><span
lang="en-us"></span><span lang="en-us"><font face="Andalus">
self-consistent</font></span><span lang="en-us"></span><span
lang="en-us"></span><span lang="en-us"></span><span
lang="en-us"></span><span lang="en-us"></span><span
lang="en-us"> <font face="Andalus">iterations</font></span><span
lang="en-us"></span><span lang="en-us"></span><span
lang="en-us"><font face="Andalus"> after ~3 hours</font></span><span
lang="en-us"></span><span lang="en-us"></span><span
lang="en-us"><font face="Andalus">. I</font></span><span
lang="en-us"></span><span lang="en-us"></span><span
lang="en-us"> <font face="Andalus">know</font></span><span
lang="en-us"></span><span lang="en-us"></span><span
lang="en-us"><font face="Andalus"> I must be doing something
wrong but I</font></span><span lang="en-us"></span><span
lang="en-us"></span><span lang="en-us"><font face="Andalus">’</font></span><span
lang="en-us"></span><span lang="en-us"></span><span
lang="en-us"><font face="Andalus">ve not been able to spot it
yet.</font></span><span lang="en-us"></span><span
lang="en-us"></span><span lang="en-us"></span><span
lang="en-us"></span><span lang="en-us"></span><span
lang="en-us"> <font face="Andalus">For the TiO2 system, my</font></span><span
lang="en-us"></span><span lang="en-us"></span><span
lang="en-us"><font face="Andalus"> input is as follows:</font></span></p>
<p dir="LTR"><span lang="en-us"></span><span lang="en-us"></span><span
lang="en-us"><font face="Andalus">&CONTROL</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">
title = Ti_relax ,</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">
calculation = 'relax' ,</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">
restart_mode = 'restart' ,</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">
outdir = './' ,</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">
wfcdir = './' ,</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">
pseudo_dir = '/hafs15/jen7182/espresso/pseudo/' ,</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">
lkpoint_dir = .true. ,</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">
etot_conv_thr = 1.0D-6 ,</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">
forc_conv_thr = 1.0D-6 ,</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">
nstep = 120 ,</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">
tstress = .true. ,</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">
tprnfor = .true. ,</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">
lberry = .false. ,</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus"> /</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus"> &SYSTEM</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">
ibrav = 1,</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">
celldm(1) = 50.0000000,</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">
nat = 12,</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">
ntyp = 2,</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">
ecutwfc = 55 ,</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">
ecutrho = 500 ,</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">
occupations = 'smearing' ,</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">
degauss = 0.02D0 ,</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">
smearing = 'methfessel-paxton' ,</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus"> /</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus"> &ELECTRONS</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">
conv_thr = 1.D-8 ,</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">/</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus"> &IONS</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">
ion_dynamics = 'bfgs' ,</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">
pot_extrapolation = "second_order",</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">
wfc_extrapolation = "second_order",</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus"> /</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">ATOMIC_SPECIES</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus"> Ti
47.87000 Ti.pw91-nsp-van.UPF</font></span></p>
<p dir="LTR"><span lang="en-us"></span><span lang="en-us"></span><span
lang="en-us"><font face="Andalus">15.99960 O.pw91-van_ak.UPF</font></span><span
lang="en-us"></span><span lang="en-us"></span><span
lang="en-us"></span></p>
<p dir="LTR"><span lang="en-us"></span><span lang="en-us"></span><span
lang="en-us"><font face="Andalus">ATOMIC_POSITIONS</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">Ti
0.019646921155 -0.032104589149 0.072982942110</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">Ti
-0.053021298671 0.015633269982 0.132549510485</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">Ti
0.057125188587 0.058771047647 0.164020158511</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">Ti
0.110388124153 0.105884441223 0.244068937730</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">O
-0.023076017443 -0.044401500581 0.131365372724</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">O
0.035579202732 -0.080351647885 0.029496520030</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">O
-0.037172544158 0.018329722652 0.066778689936</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">O
0.057973293750 0.014983392566 0.111654528302</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">O
-0.014261394120 0.057693305910 0.168967680139</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">O
0.116729745829 0.144794684381 0.294813978638</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">O
0.083638150059 0.040575025164 0.225871612978</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">O
0.091668444256 0.117426432280 0.178170567176</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">K_POINTS
automatic</font></span><span lang="en-us"></span><span
lang="en-us"></span><span lang="en-us"></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">4 4 4</font></span><span
lang="en-us"></span><span lang="en-us"></span><span
lang="en-us"><font face="Andalus"> 1 1 1</font></span><span
lang="en-us"></span><span lang="en-us"></span><span
lang="en-us"></span></p>
<p dir="LTR"><span lang="en-us"></span><span lang="en-us"></span><span
lang="en-us"><font face="Andalus">Any help would be greatly
appreciated!!</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">Thank you!</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Andalus">Jennifer</font></span><span
lang="en-us"></span><span lang="en-us"></span><span
lang="en-us"></span></p>
<p dir="LTR"><span lang="en-us"></span><span lang="en-us"></span><b><span
lang="en-us"></span></b><b><span lang="en-us"><font size="2"
color="#1f497d" face="Book Antiqua">Jennifer L. Wohlwend,
Ph.D.</font></span></b></p>
<p dir="LTR"><span lang="en-us"></span><span lang="en-us"></span><span
lang="en-us"></span><span lang="en-us"><font size="1"
color="#1f497d" face="Book Antiqua">Thermal Sciences and
Materials Branch</font></span></p>
<p dir="LTR"><span lang="en-us"><font size="1" color="#1f497d"
face="Book Antiqua">Materials and Manufacturing Directorate</font></span></p>
<p dir="LTR"><span lang="en-us"><font size="1" color="#1f497d"
face="Book Antiqua">Air Force Research Labor</font><font
size="1" color="#1f497d" face="Book Antiqua">atory</font></span></p>
<p dir="LTR"><span lang="en-us"><font size="1" color="#1f497d"
face="Book Antiqua">2941 Hobson Way B654 R015</font></span></p>
<p dir="LTR"><span lang="en-us"><font size="1" color="#1f497d"
face="Book Antiqua">Wright Patterson Air Force Base, OH
45433-7750</font></span></p>
<p dir="LTR"><span lang="en-us"><font size="1" color="#1f497d"
face="Book Antiqua">Ctr: Universal Technology Corporation</font></span></p>
<p dir="LTR"><span lang="en-us"><font size="1" color="#1f497d"
face="Book Antiqua">Phone: (937) 656-4918</font></span></p>
<p dir="LTR"><span lang="en-us"><font size="1" color="#1f497d"
face="Book Antiqua">Email:</font></span><span lang="en-us">
</span><a moz-do-not-send="true"
href="mailto:jennifer.wohlwend.ctr@wpafb.af.mil"><span
lang="en-us"></span><span lang="en-us"></span><span
lang="en-us"></span><span lang="en-us"><font size="1"
color="#1f497d" face="Book Antiqua">jennifer.wohlwend.ctr@wpafb.af.mil</font></span><span
lang="en-us"></span></a><span lang="en-us"></span><span
lang="en-us"></span><span lang="en-us"></span><span
lang="en-us"><font size="1" color="#1f497d" face="Book
Antiqua"> </font></span></p>
<p dir="LTR"><span lang="en-us"></span><span lang="en-us"></span><span
lang="en-us"></span></p>
<p dir="LTR"><span lang="en-us"></span><span lang="en-us"></span></p>
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