[Pw_forum] vc-relax of graphite

[li niu]

dear Paolo,
  
When I used a symmetry-conservin algorithm,  cell_dynamics = 'damp-w' ,
I still met the same error :
-------------------------------------------------------------------------
from checkallsym : error #         3
     not orthogonal operation
------------------------------------------------------------------------
And when using  "nosym = .true.", I met a warning:
       iteration #  1     ecut=    40.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     WARNING:     2 eigenvalues not converged
     WARNING:     2 eigenvalues not converged
     WARNING:     2 eigenvalues not converged
     WARNING:     2 eigenvalues not converged
     WARNING:     2 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     2 eigenvalues not converged
     WARNING:     2 eigenvalues not converged
     WARNING:     2 eigenvalues not converged
     WARNING:     2 eigenvalues not converged
     WARNING:     2 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     2 eigenvalues not converged
     WARNING:     2 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     2 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     2 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     2 eigenvalues not converged
     WARNING:     2 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     2 eigenvalues not converged
     WARNING:     2 eigenvalues not converged
     WARNING:     2 eigenvalues not converged
     WARNING:     2 eigenvalues not converged
     ethr =  1.00E-06,  avg # of iterations = 19.8
       negative rho (up, down):  0.381E-03 0.000E+00
       total cpu time spent up to now is    626.96 secs
       WARNING: integrated charge=    10.59801382, expected=    16.00000000
   -----------------------------------------------------------------------------------------------
     from electrons : error #         1
     charge is wrong
 -----------------------------------------------------------------------------------------------
       stopping ...
   
  Now I don't know how to  optimize lattice constant of the bulk graphite. 
  Please give me some help.thanks!
Niu Li
=====================================================
My input as follows:
cat > graphite.vcrx.in << EOF
&CONTROL
  calculation  = "vc-relax",
  prefix       = "graphite",
  pseudo_dir   = "$PSEUDO_DIR",
  outdir       = "$TMP_DIR",
  tstress = .true. ,
  tprnfor = .true. ,
                       nstep = 65 ,
               etot_conv_thr = 1.0E-4 ,
               forc_conv_thr = 1.0D-3 ,
                          dt = 100 ,
/
&SYSTEM
    ibrav = 4, 
    celldm(1) =4.6336, 
    celldm(3)=2.7243,
    nat= 4, ntyp= 1,
    ecutwfc =40  
/
&ELECTRONS
  diagonalization = 'cg',
  conv_thr    = 1.D-9,
  mixing_beta = 0.7D0,
/
&IONS
  pot_extrapolation = "second_order",
  wfc_extrapolation = "second_order",
/
&CELL
               cell_dynamics = 'damp-w',
                       press = 0.0 ,
                       wmass = 0.010 ,
 /
ATOMIC_SPECIES
 C   12.0107  C.pz-vbc.UPF
  ATOMIC_POSITIONS {crystal}
 C  0.0000000 0.0000000 0.0000000 
 C  0.0000000 0.0000000 0.5000000
 C  0.6666667 0.3333333 0.0000000
 C  0.3333333 0.6666667 0.5000000
K_POINTS automatic
4 4 4 1 1 1
  EOF
$ECHO " optimizing the lattice constant for bulk graphite...\c"
$PW_COMMAND < graphite.vcrx.in > graphite.vcrx.out
$ECHO " done"
================================================================
   

 		
---------------------------------
抢注雅虎免费邮箱-3.5G容量，20M附件！ 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20070312/a2f580f2/attachment.html>