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<div class="gmail_quote">2010/3/3 Ngoc Linh Nguyen <span dir="ltr"><<a href="mailto:nnlinh@sissa.it" target="_blank">nnlinh@sissa.it</a>></span><br>
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<div>Wei Zhou wrote:<br>> dear all<br>> I relax the hex barium under high pressure about 500kba using the<br>> pwscf4.1.2, and I alwalys meet a error as following<br>> task # 2<br>> from scale_h : error # 1<br>
> Not enough space allocated for radial FFT: try restarting with a<br>> larger cell_factor. %%%%<br>> in fact I have search the forum and find similar problem<br>> <a href="http://www.democritos.it/pipermail/pw_forum/2009-September/014472.html" target="_blank">http://www.democritos.it/pipermail/pw_forum/2009-September/014472.html</a><br>
> but I donnot know how to deal with this problem.<br></div>- Have you tried to do some ways as well as the previous suggestions?<br><br>- Why don't you post up the input file of your run?<br></blockquote>
<div>the following is the input file,</div>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"> &control<br> calculation='vc-relax',<br> restart_mode='from_scratch',<br> dt=80,<br>
prefix='ba',<br> pseudo_dir = '/home/solid/Work/PW/pseudo/',<br> outdir='/home/solid/Work/PW/temp/'<br> tstress=.t.,<br> tprnfor=.t.<br> nstep= 100<br>/<br> &system<br> ibrav= 4,<br>
celldm(1)=6.015350,<br> celldm(3)=1.58,<br> nat= 2,<br> ntyp=1,<br> nbnd=30<br> ecutwfc=45.0,ecutrho = 450<br> nosym = .F. ,<br> occupations = 'smearing' ,<br> degauss = 0.05D0 ,<br> smearing = 'methfessel-paxton' ,<br>
/<br> &electrons<br> mixing_beta = 0.7<br> conv_thr = 1.0d-9<br>/<br> &IONS<br> ion_dynamics = 'bfgs' ,<br>/<br> &CELL<br> cell_dynamics = 'bfgs' ,<br> press_conv_thr = 0.1 ,<br>
press = 480</blockquote>
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<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">/<br>ATOMIC_SPECIES<br>Ba 137.327 Ba.pbe-nsp-van.UPF <br>ATOMIC_POSITIONS {crystal}<br>Ba 0.3333333333333286 0.6666666666666714 0.2500000000000000<br>
Ba 0.6666666666666714 0.3333333333333286 0.7500000000000000<br>K_POINTS {automatic}<br>14 14 8 0 0 0<br>I add the cell_factor =3.0,and the above error dosnot appear, however </blockquote>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">it became </blockquote>
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<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">task # 1<br> from electrons : error # 1<br> charge is wrong<br><br>
<div><br>and I have increas the nbnd=30, but still the problem, what more strange is that the target pressure is 480 kba ,the relax pressure change like this;<br>ba.optim.out_480: total stress (Ry/bohr**3) (kbar) P= 360.52<br>
ba.optim.out_480: total stress (Ry/bohr**3) (kbar) P= 413.28<br>ba.optim.out_480: total stress (Ry/bohr**3) (kbar) P= 279.53<br><br>the initial structure is get from the VASP soft,and is consist with the experiment at 500kba,</div>
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<div>I wonder if the two Ba pseudo potential of pwscf web cannot work at high pressre..........</div>
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<div>-- <br>ZhouDawei<br>JiLin Universiyt ,ChangChun ,China<br><a href="mailto:zdw2000@gmail.com" target="_blank">zdw2000@gmail.com</a><br></div></blockquote></div>