what is your problem ?<br><br><div class="gmail_quote">On Fri, Apr 18, 2008 at 2:06 PM, Lily Anh <<a href="mailto:lily_physics@yahoo.com.sg">lily_physics@yahoo.com.sg</a>> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><div>
<p>Dear all,</p>
<p>I know this is a old question and I also read the previous
answer about this.</p>
<p>I test with different ecutwfc , <span> </span>ecutrho (until 30 times of ecutwfc) , and
K-grid. However, the problem still exists. <span> </span>Since the calculation expense is always in
concern, so I want to use symmetry during the calculation.</p>
<p>I attach the output and input file here for reference.</p>
<p><span> </span><span style="font-size: 14pt; line-height: 115%;">Output file:</span></p>
<p><span> </span>Current
dimensions of program pwscf are:</p>
<p><span> </span>ntypx =10<span> </span>npk =40000<span>
</span>lmax = 3</p>
<p><span> </span><span> </span>nchix = 6<span>
</span>ndmx = 2000<span> </span>nbrx =14 nqfx = 8</p>
<p><span> </span>warning: symmetry
operation #<span> </span>2 not allowed.<span> </span>fractional translation:</p>
<p><span> </span>-0.4999900
-0.4999400 -0.5000000<span> </span>in crystal
coordinates</p>
<p><span> </span>warning: symmetry
operation #<span> </span>3 not allowed.<span> </span>fractional translation:</p>
<p><span> </span>0.0000100
-0.5000000 -0.2498700<span> </span>in crystal
coordinates</p>
<p><span> </span>warning: symmetry
operation #<span> </span>4 not allowed.<span> </span>fractional translation:</p>
<p><span> </span>-0.5000000<span> </span>0.0000600<span>
</span>0.2501300<span> </span>in crystal coordinates</p>
<p> </p>
<p><span> </span>Planes per
process (thick) : nr3 = 90 npp =<span> </span>8
ncplane =32400</p>
<p> </p>
<p><span> </span>Planes per
process (smooth): nr3s= 32 npps=<span> </span>3
ncplanes= 4096</p>
<p> </p>
<p><span> </span>Proc/<span> </span>planes cols<span>
</span>G<span> </span>planes cols<span> </span>G<span>
</span>columns<span> </span>G</p>
<p><span> </span>Pool<span> </span>(dense grid)<span> </span>(smooth grid)<span> </span>(wavefct grid)</p>
<p><span> </span>1<span> </span>8<span>
</span>1960 109526<span> </span>3<span> </span>261<span>
</span>5323<span> </span>76<span> </span>838</p>
<p><span> </span>2<span> </span>8<span>
</span>1961 109525<span> </span>3<span> </span>261<span>
</span>5333<span> </span>75<span> </span>837</p>
<p><span> </span>3<span> </span>8<span>
</span>1961 109525<span> </span>3<span> </span>261<span>
</span>5325<span> </span>75<span> </span>837</p>
<p><span> </span>4<span> </span>8<span>
</span>1961 109525<span> </span>3<span> </span>261<span>
</span>5321<span> </span>75<span> </span>837</p>
<p><span> </span>5<span> </span>8<span>
</span>1961 109525<span> </span>3<span> </span><span> </span>261<span>
</span>5321<span> </span>77<span> </span>837</p>
<p><span> </span>6<span> </span>8<span>
</span>1961 109525<span> </span>3<span> </span>261<span>
</span>5321<span> </span>77<span> </span>837</p>
<p><span> </span>7<span> </span>7<span>
</span>1960 109524<span> </span>3<span> </span>262<span>
</span>5338<span> </span>77<span> </span>837</p>
<p><span> </span>8<span> </span>7<span>
</span>1960 109524<span> </span>3<span> </span>261<span>
</span>5339<span> </span>77<span> </span>837</p>
<p><span> </span>9<span> </span>7<span>
</span>1960 109524<span> </span>2<span> </span>261<span>
</span>5337<span> </span>77<span> </span>837</p>
<p><span> </span>10<span> </span><span> </span>7<span> </span>1960
109524<span> </span>2<span> </span>261<span>
</span>5337<span> </span>77<span> </span>837</p>
<p><span> </span>11<span> </span>7<span>
</span>1960 109524<span> </span>2<span> </span>261<span>
</span>5335<span> </span>77<span> </span>837</p>
<p><span> </span>12<span> </span>7<span>
</span>1960 109524<span> </span>2<span> </span>261<span>
</span>5325<span> </span>77<span> </span>837</p>
<p><span> </span>0<span> </span>90<span>
</span>235251314295<span> </span>32<span> </span>3133<span>
</span>63955<span> </span>917<span> </span>10045</p>
<p> </p>
<p> </p>
<p> </p>
<p><span> </span>bravais-lattice
index<span> </span>=<span> </span><span> </span>8</p>
<p><span> </span>lattice parameter
(a_0)<span> </span>=<span> </span>15.6923<span>
</span>a.u.</p>
<p><span> </span>unit-cell
volume<span> </span>=<span> </span>1872.5343 (a.u.)^3</p>
<p><span> </span>number of
atoms/cell<span> </span>=<span> </span>36</p>
<p><span> </span>number of atomic
types<span> </span>=<span> </span>2</p>
<p><span> </span>kinetic-energy
cutoff<span> </span>=<span> </span>40.0000<span>
</span>Ry</p>
<p><span> </span>charge density
cutoff<span> </span>=<span> </span>1200.0000<span>
</span>Ry</p>
<p><span> </span>convergence
threshold<span> </span>=<span> </span>1.0E-08</p>
<p><span> </span>beta<span> </span>=<span> </span>0.7000</p>
<p><span> </span>number of
iterations used =<span> </span>8<span> </span>plain<span>
</span>mixing</p>
<p><span>
</span>Exchange-correlation<span> </span>=<span> </span>SLA<span>
</span>PW<span> </span>PBE<span> </span>PBE (1434)</p>
<p><span> </span>iswitch =<span> </span>0</p>
<p> </p>
<p><span> </span>celldm(1)=<span> </span>15.692292<span>
</span>celldm(2)=<span> </span>1.000000<span> </span>celldm(3)=<span>
</span>0.484586</p>
<p><span> </span>celldm(4)=<span> </span>0.000000<span>
</span>celldm(5)=<span> </span>0.000000<span> </span>celldm(6)=<span>
</span>0.000000</p>
<p> </p>
<p><span> </span>crystal axes:
(cart. coord. in units of a_0)</p>
<p><span> </span>a(1) =
(<span> </span>1.000000<span> </span>0.000000<span>
</span>0.000000 )</p>
<p><span> </span>a(2) =
(<span> </span>0.000000<span> </span>1.000000<span>
</span>0.000000 )</p>
<p><span> </span>a(3) =
(<span> </span>0.000000<span> </span>0.000000<span>
</span>0.484586 )</p>
<p> </p>
<p><span> </span>reciprocal axes:
(cart. coord. in units 2 pi/a_0)</p>
<p><span> </span><span> </span>b(1) = (<span>
</span>1.000000<span> </span>0.000000<span> </span>0.000000 )</p>
<p><span> </span>b(2) =
(<span> </span>0.000000<span> </span>1.000000<span>
</span>0.000000 )</p>
<p><span> </span>b(3) =
(<span> </span>0.000000<span> </span>0.000000<span>
</span>2.063618 )</p>
<p> </p>
<p> </p>
<p><span> </span>PSEUDO 1 is
O<span> </span>(US)<span>
</span>zval =<span> </span>6.0<span> </span>lmax= 2<span>
</span>lloc= 0</p>
<p><span> </span>Version<span> </span>0<span>
</span>0<span> </span>0 of US pseudo code</p>
<p><span> </span>Using log mesh
of<span> </span>1269 points</p>
<p><span> </span>The
pseudopotential has<span> </span>4 beta functions
with:</p>
<p><span> </span>l(1)
=<span> </span>0</p>
<p><span> </span>l(2)
=<span> </span>0</p>
<p><span> </span>l(3)
=<span> </span>1</p>
<p><span> </span>l(4)
=<span> </span>1</p>
<p><span> </span>Q(r) pseudized
with<span> </span>0 coefficients,<span> </span>rinner =<span>
</span>0.000<span> </span>0.000<span> </span>0.000</p>
<p><span>
</span>0.000<span> </span>0.000</p>
<p> </p>
<p><span> </span>PSEUDO 2 is
H<span> </span>(US)<span>
</span>zval =<span> </span>1.0<span> </span>lmax= 1<span>
</span>lloc= 0</p>
<p><span> </span>Version<span> </span>0<span>
</span>0<span> </span>0 of US pseudo code</p>
<p><span> </span>Using log mesh
of<span> </span>1061 points</p>
<p><span> </span>The
pseudopotential has<span> </span>2 beta functions
with:</p>
<p><span> </span>l(1)
=<span> </span>0</p>
<p><span> </span>l(2)
=<span> </span>0</p>
<p><span> </span>Q(r) pseudized
with<span> </span>0 coefficients,<span> </span>rinner =<span>
</span>0.000<span> </span>0.000<span> </span>0.000</p>
<p> </p>
<p> </p>
<p><span> </span>atomic
species<span> </span>valence<span> </span>mass<span>
</span>pseudopotential</p>
<p><span> </span>O<span> </span><span> </span>6.00<span> </span>15.99940<span>
</span>O ( 1.00)</p>
<p><span> </span>H<span> </span>1.00<span> </span>1.00790<span>
</span>H ( 1.00)</p>
<p> </p>
<p><span> </span>No symmetry!</p>
<p><span style="font-size: 14pt; line-height: 115%;">INPTU file:</span></p>
<p>&control</p>
<p><span> </span>calculation='scf',</p>
<p><span>
</span>restart_mode='from_scratch',</p>
<p><span> </span>prefix='h2o'</p>
<p><span> </span>pseudo_dir = '/pwwork/pseudo/',</p>
<p><span> </span>outdir=/pwwork/tmp/tmp1/'</p>
<p><span> </span>tstress=.t.,</p>
<p><span> </span>tprnfor=.t.</p>
<p><span> </span>/</p>
<p><span> </span>&system</p>
<p><span> </span>ibrav = 8,
celldm(1) = 15.69229199303824618227,celldm(2) =1.00,celldm(3)
=.48458574181117533718,nat=<span> </span>36, ntyp= 2,</p>
<p><span>
</span>ecutwfc=40,ecutrho=1200</p>
<p>/</p>
<p><span> </span>&electrons</p>
<p><span> </span>mixing_beta = 0.7</p>
<p><span> </span>conv_thr =<span> </span>1.0d-8</p>
<p><span> </span>/</p>
<p>ATOMIC_SPECIES</p>
<p>O<span> </span>15.9994<span> </span>O.pbe-rrkjus.UPF</p>
<p>H<span> </span>1.0079<span> </span>H.pbe-rrkjus.UPF</p>
<p>ATOMIC_POSITIONS {crystal}</p>
<p>O<span> </span>-0.00178<span> </span>0.00473<span>
</span>0.00365</p>
<p>O<span> </span>0.00177<span> </span>0.50473<span>
</span>0.24622</p>
<p>O<span> </span>0.13861<span> </span>0.25239<span>
</span>0.61888</p>
<p>O<span> </span>0.25932<span> </span>0.63953<span>
</span>0.89389</p>
<p>O<span> </span>0.24067<span> </span>0.86042<span>
</span>0.39389</p>
<p>O<span> </span>0.36138<span> </span>0.24756<span>
</span>0.11888</p>
<p>O<span> </span>0.49822<span> </span>-0.00479<span>
</span>0.74622</p>
<p>O<span> </span>0.50177<span> </span>0.49521<span>
</span>0.50365</p>
<p>O<span> </span>0.63861<span> </span>0.74756<span>
</span>0.13098</p>
<p>O<span> </span>0.74067<span> </span>0.13953<span>
</span>0.35598</p>
<p>O<span> </span>0.75932<span> </span>0.36042<span>
</span>0.85598</p>
<p>O<span> </span>0.86138<span> </span>0.75239<span>
</span>0.63098</p>
<p>H<span> </span>0.71747<span> </span>0.77486<span>
</span>0.30843</p>
<p>H<span> </span>0.78252<span> </span>0.72509<span>
</span>0.80843</p>
<p>H<span> </span>0.77591<span> </span>0.21514<span>
</span>0.53383</p>
<p>H<span> </span>0.72409<span> </span>0.28481<span>
</span>1.03383</p>
<p>H<span> </span>0.21747<span> </span>0.22509<span>
</span>0.44143</p>
<p>H<span> </span>0.28252<span> </span>0.27486<span>
</span>-0.05857</p>
<p>H<span> </span>0.22409<span> </span>0.71514<span>
</span>0.71603</p>
<p>H<span> </span>0.27591<span> </span>0.78481<span>
</span>0.21603</p>
<p>H<span> </span>0.42227<span> </span>0.15633<span>
</span>0.02004</p>
<p>H<span> </span>0.45437<span> </span>0.40953<span>
</span>0.36230</p>
<p>H<span> </span>0.83871<span> </span>0.08712<span>
</span>0.26341</p>
<p>H<span> </span>0.54563<span> </span>-0.09047<span>
</span>0.88757</p>
<p>H<span> </span>0.58770<span> </span>0.03448<span>
</span>0.60370</p>
<p>H<span> </span>0.57773<span> </span>0.65633<span>
</span>0.22982</p>
<p>H<span> </span>0.66128<span> </span>0.41283<span>
</span>0.76341</p>
<p>H<span> </span>0.04563<span> </span>0.09042<span>
</span>-0.13770</p>
<p>H<span> </span>0.08770<span> </span>-0.03453<span>
</span>0.14616</p>
<p>H<span> </span>0.92227<span> </span>0.84362<span>
</span>0.72982</p>
<p>H<span> </span>-0.08771<span> </span>0.46547<span>
</span>0.10370</p>
<p>H<span> </span>-0.04563<span> </span>0.59042<span>
</span>0.38757</p>
<p>H<span> </span>0.07773<span> </span>0.34362<span>
</span>0.52004</p>
<p>H<span> </span>0.16128<span> </span>0.58712<span>
</span>0.98645</p>
<p>H<span> </span>0.41229<span> </span>0.53448<span>
</span>0.64616</p>
<p>H<span> </span>0.33871<span> </span>0.91283<span>
</span>0.48645</p>
<p>K_POINTS { automatic }</p>
<p>2 2 4 0 0 0</p>
<p>Any reply is appreciated! </p>
<p>Regards</p>
<p>Lily</p>
<p> </p>
</div></div><br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Hai-Ping Lan <br>Department of Electronics ,<br>Peking University , Bejing, 100871<br><a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>, <a href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a>