No subject
Tue May 11 17:31:48 CEST 2010
reading namelist cell....
=20
I have checked that the input is missing and that &ions precedes &cell in t=
he input. Part of the input is below..Thanks
=20
/
&system =20
ibrav=3D 0=2C celldm(1) =3D1.88972=2C nat=3D60=2C ntyp=3D 1=2C ecutwfc=
=3D 110D0 =2Coccupations=3D'smearing'=2C smearing=3D'methfessel-paxton'=2C=
degauss=3D0.01
/
&electrons
conv_thr=3D1.D-8=2C =20
mixing_beta=3D0.05D0=2C
mixing_mode=3D'local-TF'=2C
diagonalization=3D'david'=20
/
&ions
ion_dynamics =3D 'bfgs'=2C
pot_extrapolation =3D 'second-order'=2C
wfc_extrapolation =3D 'second-order'
/
&cell
cell_dynamics =3D 'bfgs'=2C
press_conv_thr =3D 0.1
=20
CELL_PARAMETERS hexagonal
=20
24.527679 0.000000 0.000000
0.000003 6.614491 0.000000
0.000000 0.000000 10.000000
=20
ATOMIC_SPECIES
C 12.0107 C.pz-vbc.UPF
ATOMIC_POSITIONS angstrom
C -11.737980 -3.561278 0.000000
C -11.057718 -1.211571 0.000000
.......
..............
=20
Elie Moujaes
University of Nottingham
NG7 2RD
UK
=20
=20
_________________________________________________________________
http://clk.atdmt.com/UKM/go/195013117/direct/01/
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Dear All=2C<BR>
 =3B<BR>
I am trying to relax a =3Bsystem using vc-relax and I am getting the fo=
llowing error:<BR>
 =3B<BR>
<FONT size=3D4>From read_namelists : error # 1</FONT><BR>
<FONT size=3D4>reading namelist cell....</FONT><BR>
 =3B<BR>
I have checked that the input is missing and that &=3Bions precedes &=
=3Bcell in the input. Part of the input is below..Thanks<BR>
 =3B<BR>
<P class=3DMsoPlainText style=3D"MARGIN: 0in 0in 0pt"><SPAN lang=3DEN-GB st=
yle=3D"FONT-FAMILY: 'Courier New'"><FONT size=3D3><SPAN style=3D"mso-spacer=
un: yes"> =3B</SPAN>/<?xml:namespace prefix =3D o ns =3D "urn:schemas-m=
icrosoft-com:office:office" /><o:p></o:p></FONT></SPAN></P>
<P class=3DMsoPlainText style=3D"MARGIN: 0in 0in 0pt"><SPAN lang=3DEN-GB st=
yle=3D"FONT-FAMILY: 'Courier New'"><FONT size=3D3><SPAN style=3D"mso-spacer=
un: yes"> =3B</SPAN>&=3Bsystem<SPAN style=3D"mso-spacerun: yes">&nbs=
p=3B =3B =3B </SPAN><o:p></o:p></FONT></SPAN></P>
<P class=3DMsoPlainText style=3D"MARGIN: 0in 0in 0pt"><SPAN lang=3DEN-GB st=
yle=3D"FONT-FAMILY: 'Courier New'"><FONT size=3D3><SPAN style=3D"mso-spacer=
un: yes"> =3B =3B =3B </SPAN>ibrav=3D<SPAN style=3D"mso-spaceru=
n: yes"> =3B </SPAN>0=2C celldm(1) =3D1.88972=2C nat=3D60=2C ntyp=3D 1=
=2C ecutwfc =3D 110D0 =2Coccupations=3D'smearing'=2C smearing=3D'methfessel=
-paxton'=2C degauss=3D0.01<o:p></o:p></FONT></SPAN></P>
<P class=3DMsoPlainText style=3D"MARGIN: 0in 0in 0pt"><SPAN lang=3DEN-GB st=
yle=3D"FONT-FAMILY: 'Courier New'"><FONT size=3D3>/<o:p></o:p></FONT></SPAN=
></P>
<P class=3DMsoPlainText style=3D"MARGIN: 0in 0in 0pt"><SPAN lang=3DEN-GB st=
yle=3D"FONT-FAMILY: 'Courier New'"><FONT size=3D3><SPAN style=3D"mso-spacer=
un: yes"> =3B</SPAN>&=3Belectrons<o:p></o:p></FONT></SPAN></P>
<P class=3DMsoPlainText style=3D"MARGIN: 0in 0in 0pt"><SPAN lang=3DEN-GB st=
yle=3D"FONT-FAMILY: 'Courier New'"><FONT size=3D3><SPAN style=3D"mso-spacer=
un: yes"> =3B =3B =3B </SPAN>conv_thr=3D1.D-8=2C<SPAN style=3D"=
mso-spacerun: yes"> =3B =3B =3B =3B </SPAN><o:p></o:p></FON=
T></SPAN></P>
<P class=3DMsoPlainText style=3D"MARGIN: 0in 0in 0pt"><SPAN lang=3DEN-GB st=
yle=3D"FONT-FAMILY: 'Courier New'"><FONT size=3D3><SPAN style=3D"mso-spacer=
un: yes"> =3B </SPAN><SPAN style=3D"mso-spacerun: yes"> =3B =3B=
</SPAN>mixing_beta=3D0.05D0=2C<o:p></o:p></FONT></SPAN></P>
<P class=3DMsoPlainText style=3D"MARGIN: 0in 0in 0pt"><SPAN lang=3DEN-GB st=
yle=3D"FONT-FAMILY: 'Courier New'"><FONT size=3D3><SPAN style=3D"mso-spacer=
un: yes"> =3B =3B =3B </SPAN>mixing_mode=3D'local-TF'=2C<o:p></=
o:p></FONT></SPAN></P>
<P class=3DMsoPlainText style=3D"MARGIN: 0in 0in 0pt"><SPAN lang=3DEN-GB st=
yle=3D"FONT-FAMILY: 'Courier New'"><FONT size=3D3><SPAN style=3D"mso-spacer=
un: yes"> =3B =3B =3B </SPAN>diagonalization=3D'david' <o:p></o=
:p></FONT></SPAN></P>
<P class=3DMsoPlainText style=3D"MARGIN: 0in 0in 0pt"><SPAN lang=3DEN-GB st=
yle=3D"FONT-FAMILY: 'Courier New'"><FONT size=3D3><SPAN style=3D"mso-spacer=
un: yes"> =3B</SPAN>/<o:p></o:p></FONT></SPAN></P>
<P class=3DMsoPlainText style=3D"MARGIN: 0in 0in 0pt"><SPAN lang=3DEN-GB st=
yle=3D"FONT-FAMILY: 'Courier New'"><FONT size=3D3><SPAN style=3D"mso-spacer=
un: yes"> =3B </SPAN>&=3Bions<o:p></o:p></FONT></SPAN></P>
<P class=3DMsoPlainText style=3D"MARGIN: 0in 0in 0pt"><SPAN lang=3DEN-GB st=
yle=3D"FONT-FAMILY: 'Courier New'"><FONT size=3D3><SPAN style=3D"mso-spacer=
un: yes"> =3B =3B =3B </SPAN>ion_dynamics =3D 'bfgs'=2C<o:p></o=
:p></FONT></SPAN></P>
<P class=3DMsoPlainText style=3D"MARGIN: 0in 0in 0pt"><SPAN lang=3DEN-GB st=
yle=3D"FONT-FAMILY: 'Courier New'"><FONT size=3D3><SPAN style=3D"mso-spacer=
un: yes"> =3B =3B =3B </SPAN>pot_extrapolation =3D 'second-orde=
r'=2C<o:p></o:p></FONT></SPAN></P>
<P class=3DMsoPlainText style=3D"MARGIN: 0in 0in 0pt"><SPAN lang=3DEN-GB st=
yle=3D"FONT-FAMILY: 'Courier New'"><FONT size=3D3><SPAN style=3D"mso-spacer=
un: yes"> =3B =3B =3B </SPAN>wfc_extrapolation =3D 'second-orde=
r'<o:p></o:p></FONT></SPAN></P>
<P class=3DMsoPlainText style=3D"MARGIN: 0in 0in 0pt"><SPAN lang=3DEN-GB st=
yle=3D"FONT-FAMILY: 'Courier New'"><FONT size=3D3>/<o:p></o:p></FONT></SPAN=
></P>
<P class=3DMsoPlainText style=3D"MARGIN: 0in 0in 0pt"><SPAN lang=3DEN-GB st=
yle=3D"FONT-FAMILY: 'Courier New'"><FONT size=3D3><SPAN style=3D"mso-spacer=
un: yes"> =3B </SPAN>&=3Bcell<o:p></o:p></FONT></SPAN></P>
<P class=3DMsoPlainText style=3D"MARGIN: 0in 0in 0pt"><SPAN lang=3DEN-GB st=
yle=3D"FONT-FAMILY: 'Courier New'"><FONT size=3D3><SPAN style=3D"mso-spacer=
un: yes"> =3B =3B =3B </SPAN>cell_dynamics =3D 'bfgs'=2C<o:p></=
o:p></FONT></SPAN></P>
<P class=3DMsoPlainText style=3D"MARGIN: 0in 0in 0pt"><SPAN lang=3DEN-GB st=
yle=3D"FONT-FAMILY: 'Courier New'"><FONT size=3D3><SPAN style=3D"mso-spacer=
un: yes"> =3B =3B =3B </SPAN>press_conv_thr =3D 0.1<o:p></o:p><=
/FONT></SPAN></P>
<P class=3DMsoPlainText style=3D"MARGIN: 0in 0in 0pt"><SPAN lang=3DEN-GB st=
yle=3D"FONT-FAMILY: 'Courier New'"><o:p><FONT size=3D3> =3B</FONT></o:p=
></SPAN></P>
<P class=3DMsoPlainText style=3D"MARGIN: 0in 0in 0pt"><SPAN lang=3DEN-GB st=
yle=3D"FONT-FAMILY: 'Courier New'"><FONT size=3D3>CELL_PARAMETERS hexagonal=
<o:p></o:p></FONT></SPAN></P>
<P class=3DMsoPlainText style=3D"MARGIN: 0in 0in 0pt"><SPAN lang=3DEN-GB st=
yle=3D"FONT-FAMILY: 'Courier New'"><o:p><FONT size=3D3> =3B</FONT></o:p=
></SPAN></P>
<P class=3DMsoPlainText style=3D"MARGIN: 0in 0in 0pt"><SPAN lang=3DEN-GB st=
yle=3D"FONT-FAMILY: 'Courier New'"><FONT size=3D3>24.527679<SPAN style=3D"m=
so-spacerun: yes"> =3B =3B </SPAN>0.000000<SPAN style=3D"mso-spacer=
un: yes"> =3B =3B =3B </SPAN>0.000000<o:p></o:p></FONT></SPAN><=
/P>
<P class=3DMsoPlainText style=3D"MARGIN: 0in 0in 0pt"><SPAN lang=3DEN-GB st=
yle=3D"FONT-FAMILY: 'Courier New'"><FONT size=3D3>0.000003<SPAN style=3D"ms=
o-spacerun: yes"> =3B =3B =3B </SPAN>6.614491<SPAN style=3D"mso=
-spacerun: yes"> =3B =3B =3B </SPAN>0.000000<o:p></o:p></FONT><=
/SPAN></P>
<P class=3DMsoPlainText style=3D"MARGIN: 0in 0in 0pt"><SPAN lang=3DEN-GB st=
yle=3D"FONT-FAMILY: 'Courier New'"><FONT size=3D3>0.000000<SPAN style=3D"ms=
o-spacerun: yes"> =3B =3B </SPAN><SPAN style=3D"mso-spacerun: yes">=
 =3B</SPAN>0.000000<SPAN style=3D"mso-spacerun: yes"> =3B =3B <=
/SPAN>10.000000<o:p></o:p></FONT></SPAN></P>
<P class=3DMsoPlainText style=3D"MARGIN: 0in 0in 0pt"><SPAN lang=3DEN-GB st=
yle=3D"FONT-FAMILY: 'Courier New'"><o:p><FONT size=3D3> =3B</FONT></o:p=
></SPAN></P>
<P class=3DMsoPlainText style=3D"MARGIN: 0in 0in 0pt"><SPAN lang=3DEN-GB st=
yle=3D"FONT-FAMILY: 'Courier New'"><FONT size=3D3>ATOMIC_SPECIES<o:p></o:p>=
</FONT></SPAN></P>
<P class=3DMsoPlainText style=3D"MARGIN: 0in 0in 0pt"><SPAN lang=3DEN-GB st=
yle=3D"FONT-FAMILY: 'Courier New'"><FONT size=3D3><SPAN style=3D"mso-spacer=
un: yes"> =3B</SPAN>C<SPAN style=3D"mso-spacerun: yes"> =3B </SPAN>=
12.0107<SPAN style=3D"mso-spacerun: yes"> =3B </SPAN>C.pz-vbc.UPF<o:p><=
/o:p></FONT></SPAN></P>
<P class=3DMsoPlainText style=3D"MARGIN: 0in 0in 0pt"><SPAN lang=3DEN-GB st=
yle=3D"FONT-FAMILY: 'Courier New'"><FONT size=3D3>ATOMIC_POSITIONS angstrom=
<o:p></o:p></FONT></SPAN></P>
<P class=3DMsoPlainText style=3D"MARGIN: 0in 0in 0pt"><SPAN lang=3DEN-GB st=
yle=3D"FONT-FAMILY: 'Courier New'"><FONT size=3D3><SPAN style=3D"mso-spacer=
un: yes"> =3B</SPAN>C<SPAN style=3D"mso-spacerun: yes"> =3B =3B=
</SPAN>-11.737980<SPAN style=3D"mso-spacerun: yes"> =3B =3B =
=3B </SPAN>-3.561278<SPAN style=3D"mso-spacerun: yes"> =3B =3B =
=3B =3B </SPAN>0.000000<o:p></o:p></FONT></SPAN></P>
<P class=3DMsoPlainText style=3D"MARGIN: 0in 0in 0pt"><SPAN lang=3DEN-GB st=
yle=3D"FONT-FAMILY: 'Courier New'"><FONT size=3D3><SPAN style=3D"mso-spacer=
un: yes"> =3B</SPAN>C<SPAN style=3D"mso-spacerun: yes"> =3B =3B=
</SPAN>-11.057718<SPAN style=3D"mso-spacerun: yes"> =3B =3B =
=3B </SPAN>-1.211571<SPAN style=3D"mso-spacerun: yes"> =3B =3B =
=3B =3B </SPAN>0.000000<o:p></o:p></FONT></SPAN></P>
.......<BR>
..............<BR>
 =3B<BR>
Elie Moujaes<BR>
University of Nottingham<BR>
NG7 2RD<BR>
UK<BR>
 =3B<BR> <br /><hr />Get a new e-mail account with Hotmail -=
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