<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 > graphite.vcrx.in << 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 < graphite.vcrx.in > graphite.vcrx.out<BR>$ECHO " done"<BR>================================================================</div> <div> </div><p>
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