[Pw_forum] vc-relax of graphite
li niu
niuli1978 at yahoo.com.cn
Mon Mar 12 13:18:14 CET 2007
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: /pipermail/attachments/20070312/a2f580f2/attachment.htm
More information about the Pw_forum
mailing list