<div>Dear Paolo, Giuseppe, </div>
<div> </div>
<div>Thank you for all your comments. I will try to run simulations as you suggested. In any case, this is how my input file looks if you have further suggestions. </div>
<div> </div>
<div> &CONTROL<br> calculation = 'relax' ,<br> restart_mode = 'from_scratch' ,<br> wf_collect = .true. ,<br> outdir = './' ,<br>
pseudo_dir = '/lustre/app2/espresso/pseudo/' ,<br> disk_io = 'default' ,<br> verbosity = 'high' ,<br> /<br> &SYSTEM<br> ibrav = 0,<br>
celldm(1)= 9.050787,<br> nat = 34,<br> ntyp = 3,<br> ecutwfc = 55 ,<br> ecutrho = 550 ,<br> occupations = 'smearing' ,<br>
degauss = 0.01 ,<br> smearing = 'methfessel-paxton' ,<br> nosym = .true. ,<br> nosym_evc = .true. ,<br> /<br> &ELECTRONS<br> conv_thr = 1.0D-4 ,<br>
diagonalization = 'david' ,<br> mixing_mode = 'local-TF' ,<br> mixing_beta = 0.1 ,<br> electron_maxstep = 500 ,</div>
<div> /<br> &IONS<br> ion_dynamics = 'bfgs' ,<br> ion_positions = 'from_input' ,<br> /<br>CELL_PARAMETERS hexagonal<br> 1.000000000 0.000000000 0.000000000<br> 0.500000000 0.866025000 0.000000000<br>
0.000000000 0.000000000 10.824313000<br>ATOMIC_SPECIES<br> O 15.99940 O.pbe-van_ak.UPF<br> Al 26.98154 Al.pbe-n-van.UPF<br> Ni 58.69340 Ni.pbe-nd-rrkjus.UPF<br>ATOMIC_POSITIONS angstrom<br>O 1.473346033 0.017326072 3.218609176<br>
O 3.863581042 1.378379317 7.574956508<br>O 1.513480866 2.829876285 11.933514340<br>O -0.751677351 1.267293591 3.218609163<br>O 1.663968734 2.656771683 7.574956486<br>O -0.812749430 4.043578468 11.933514157<br>
O 1.673065193 2.863185205 3.218609361<br>O 1.656654190 0.112656124 7.574956554<br>O -0.700731568 1.422153909 11.933514350<br>O 3.298048338 0.005706615 9.773211485<br>O 0.927961928 1.382600916 1.089494747 0 0 0<br>
O -1.464820834 2.766734881 5.396064047<br>O -1.653964847 2.853342545 9.773211296<br>O 3.128121670 0.112338146 1.089494747 0 0 0<br>O 0.731082457 1.495864856 5.396064158<br>
Al -0.000000812 0.000001493 4.556157709<br>Al 2.394734647 1.382602298 8.876166342<br>Al 0.000000000 2.765201880 0.243870515 0 0 0<br>Al 0.000000000 0.000000000 1.935118618 0 0 0<br>
Al 2.394734540 1.382602230 6.225550857<br>Al -0.000000007 2.765202952 10.790402310<br>Al -0.000000362 0.000002278 8.430662634<br>Al 2.394735475 1.382602563 12.021576409<br>Al -0.000000581 2.765202130 4.047340256<br>
Al 0.000000075 0.000002190 11.054412333<br>Al 2.394734840 1.382601177 2.258435418<br>Al -0.000000323 2.765202460 6.730673987<br> Ni -0.016734 -0.025515 15.297379<br> Ni 1.180634 -2.099417 15.297379<br>
Ni -1.214101 -2.099417 15.297379<br> Ni -2.411469 -0.025515 15.297379<br>K_POINTS automatic<br> 4 4 1 0 0 0<br></div>
<div>
<div>Best Regards,</div>
<div>Vikas</div>
<div> </div>
<div>Computational Reseacher, </div>
<div>Wright Patterson Air Force Base, </div>
<div>Dayton, OH.</div></div>
<div><br><br> </div>
<div class="gmail_quote">On Mon, Jan 23, 2012 at 12:29 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>></span> wrote:<br>
<blockquote style="BORDER-LEFT:#ccc 1px solid;MARGIN:0px 0px 0px 0.8ex;PADDING-LEFT:1ex" class="gmail_quote">
<div class="im"><br>On Jan 23, 2012, at 17:25 , <a href="mailto:giuseppe.mattioli@mlib.ism.cnr.it">giuseppe.mattioli@mlib.ism.cnr.it</a> wrote:<br><br>>> So, I wanted to ask how I can make is equilibrate faster? Would a<br>
>> lower<br>>> value of conv_thr (1e-4 oe 1e-5)<br>><br>> Maybe, but you are going to calculate poorly converged forces on<br>> ions...<br><br></div>note however that as the structural optimization goes on, the<br>
convergence<br>threshold for self-consistency is automatically reduced (by up to a<br>factor<br>"upscale" that can be specified in input; default=100). So starting<br>with a<br>relatively large conv_thr (although I would not recommand anything ><br>
1e-5)<br>may not be that bad after all<br><br>P.<br>---<br>Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone <a href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222">+39-0432-558222</a><br>
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