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