<div>Dear Niu Li,</div>
<div> In your input file that diagonalization is 'cg', but warnning information is related to 'david' scheme. I cannot understand it ..</div>
<div> another suggestion to your input setting is about kpoints. i think 4x4 mesh grids are not enough for x-y plane, and you should set more dense...</div>
<div> </div>
<div> </div>
<div>hope help </div>
<div> </div>
<div>regards.</div>
<div> </div>
<div>h.p</div>
<div> </div>
<div> </div>
<div><br><br> </div>
<div><span class="gmail_quote">On 3/12/07, <b class="gmail_sendername">li niu</b> <<a href="mailto:niuli1978@yahoo.com.cn">niuli1978@yahoo.com.cn</a>> wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<div>dear Paolo,</div>
<div><br>When I used a symmetry-conservin algorithm, cell_dynamics = 'damp-w' ,<br>I still met the same error :<br>-------------------------------------------------------------------------<br>from checkallsym : error # 3
<br> not orthogonal operation<br>------------------------------------------------------------------------<br>And when using "nosym = .true.", I met a warning:</div>
<div> iteration # 1 ecut= 40.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> WARNING: 2 eigenvalues not converged<br> WARNING: 2 eigenvalues not converged<br> WARNING: 2 eigenvalues not converged
<br> WARNING: 2 eigenvalues not converged<br> WARNING: 2 eigenvalues not converged<br> WARNING: 1 eigenvalues not converged<br> WARNING: 1 eigenvalues not converged<br> WARNING: 2 eigenvalues not converged
<br> WARNING: 2 eigenvalues not converged<br> WARNING: 2 eigenvalues not converged<br> WARNING: 2 eigenvalues not converged<br> WARNING: 2 eigenvalues not converged<br> WARNING: 1 eigenvalues not converged
<br> WARNING: 2 eigenvalues not converged<br> WARNING: 2 eigenvalues not converged<br> WARNING: 1 eigenvalues not converged<br> WARNING: 2 eigenvalues not converged<br> WARNING: 1 eigenvalues not converged
<br> WARNING: 1 eigenvalues not converged<br> WARNING: 2 eigenvalues not converged<br> WARNING: 1 eigenvalues not converged<br> WARNING: 2 eigenvalues not converged<br> WARNING: 2 eigenvalues not converged
<br> WARNING: 1 eigenvalues not converged<br> WARNING: 2 eigenvalues not converged<br> WARNING: 2 eigenvalues not converged<br> WARNING: 2 eigenvalues not converged<br> WARNING: 2 eigenvalues not converged
<br> ethr = 1.00E-06, avg # of iterations = 19.8</div>
<div> negative rho (up, down): 0.381E-03 0.000E+00</div>
<div> total cpu time spent up to now is 626.96 secs</div>
<div> WARNING: integrated charge= 10.59801382, expected= 16.00000000</div>
<div> -----------------------------------------------------------------------------------------------<br> from electrons : error # 1<br> charge is wrong<br> -----------------------------------------------------------------------------------------------
</div>
<div> stopping ...</div>
<div> </div>
<div>Now I don't know how to optimize lattice constant of the bulk graphite. </div>
<div>Please give me some help.thanks!<br>Niu Li<br>=====================================================<br>My input as follows:<br>cat > <a onclick="return top.js.OpenExtLink(window,event,this)" href="http://graphite.vcrx.in/" target="_blank">
graphite.vcrx.in</a> << EOF<br>&CONTROL<br> calculation = "vc-relax",<br> prefix = "graphite",<br> pseudo_dir = "$PSEUDO_DIR",<br> outdir = "$TMP_DIR",<br>
tstress = .true. ,<br> tprnfor = .true. ,<br> nstep = 65 ,<br> etot_conv_thr = 1.0E-4 ,<br> forc_conv_thr = 1.0D-3 ,<br> dt = 100 ,<br>/<br>&SYSTEM
<br> ibrav = 4, <br> celldm(1) =4.6336, <br> celldm(3)=2.7243,<br> nat= 4, ntyp= 1,<br> ecutwfc =40 <br>/<br>&ELECTRONS<br> diagonalization = 'cg',<br> conv_thr = 1.D-9,<br> mixing_beta =
0.7D0,<br>/<br>&IONS<br> pot_extrapolation = "second_order",<br> wfc_extrapolation = "second_order",<br>/<br>&CELL<br> cell_dynamics = 'damp-w',<br> press =
0.0 ,<br> wmass = 0.010 ,<br> /<br>ATOMIC_SPECIES<br> C 12.0107 C.pz-vbc.UPF</div>
<div>ATOMIC_POSITIONS {crystal}<br> C 0.0000000 0.0000000 0.0000000 <br> C 0.0000000 0.0000000 0.5000000<br> C 0.6666667 0.3333333 0.0000000<br> C 0.3333333 0.6666667 0.5000000<br>K_POINTS automatic<br>4 4 4 1 1 1</div>
<div>EOF<br>$ECHO " optimizing the lattice constant for bulk graphite...\c"<br>$PW_COMMAND < <a onclick="return top.js.OpenExtLink(window,event,this)" href="http://graphite.vcrx.in/" target="_blank">graphite.vcrx.in
</a> > graphite.vcrx.out<br>$ECHO " done"<br>================================================================</div>
<div> </div>
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<p></p></p></blockquote></div><br><br clear="all"><br>-- <br>Hai-Ping Lan <br>Department of Electronics ,<br>Peking University , Bejing, 100871