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<P align=center><B><FONT face=Arial color=#000000 size=5><A
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color=#00ff00>Bio</FONT><FONT
color=#ffff00>Physics</FONT></FONT></A></FONT></B></P>
<P align=center><B><FONT face=Arial color=#000000 size=5>Grupo de Pesquisa em
Biofísica</FONT> <FONT face=Arial color=#000000 size=4><BR></FONT><FONT
face=Arial color=#000000 size=3>Instituto de Física</FONT> <FONT face=Arial
color=#000000 size=4><BR></FONT></B><FONT face=Arial color=#000000
size=2>Universidade Federal de Uberlândia</P>
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<DIV lang=en
style="PADDING-RIGHT: 10px; PADDING-LEFT: 10px; PADDING-BOTTOM: 10px; PADDING-TOP: 10px"
align=justify><STRONG>Dear <FONT size=5>Eyvaz</FONT>, </STRONG></DIV>
<DIV lang=en
style="PADDING-RIGHT: 10px; PADDING-LEFT: 10px; PADDING-BOTTOM: 10px; PADDING-TOP: 10px"
align=justify><STRONG></STRONG> </DIV>
<DIV lang=en
style="PADDING-RIGHT: 10px; PADDING-LEFT: 10px; PADDING-BOTTOM: 10px; PADDING-TOP: 10px"
align=justify><STRONG>I tried to make a calculation and the program stopped in
the following line:</STRONG> </DIV><FONT size=2>
<DIV align=justify><FONT color=#800000>total cpu time spent up to now is 343.15
secs</FONT></DIV>
<DIV><FONT color=#800000>iteration # 4 ecut= 24.00 ryd beta=0.30</FONT></DIV>
<DIV><FONT color=#800000>Davidson diagonalization with overlap</FONT></DIV>
<DIV><FONT color=#800000>WARNING: e( 15) = -7.58343 is not converged to within
1.7E-07</FONT></DIV>
<DIV><FONT color=#800000>WARNING: e( 16) = -7.47643 is not converged to within
1.7E-07</FONT></DIV>
<DIV><FONT color=#800000>WARNING: e( 17) = -7.24087 is not converged to within
1.7E-07</FONT></DIV>
<DIV><FONT color=#800000>WARNING: e( 18) = -7.16739 is not converged to within
1.7E-07</FONT></DIV>
<DIV><FONT color=#800000>WARNING: e( 19) = -7.16446 is not converged to within
1.7E-07</FONT></DIV>
<DIV><FONT color=#800000>WARNING: e( 20) = -7.03029 is not converged to within
1.7E-07</FONT></DIV>
<DIV><FONT color=#800000>WARNING: e( 21) = -6.95160 is not converged to within
1.7E-07</FONT></DIV>
<DIV><FONT color=#800000>WARNING: e( 22) = -6.82683 is not converged to within
1.7E-07</FONT></DIV>
<DIV><FONT color=#800000>WARNING: e( 23) = -6.71619 is not converged to within
1.7E-07</FONT></DIV>
<DIV><FONT color=#800000>WARNING: e( 24) = -6.61025 is not converged to within
1.7E-07</FONT></DIV>
<DIV><FONT color=#800000>WARNING: e( 25) = -6.39109 is not converged to within
1.7E-07</FONT></DIV>
<DIV><FONT color=#800000>WARNING: e( 25) = -6.42661 is not converged to within
1.7E-07</FONT></DIV>
<DIV><FONT color=#800000>warning : 1 eigenvectors not converged after 2
attemps</FONT></DIV>
<DIV><FONT color=#800000>ethr = 1.72E-07, avg # of iterations =
40.0</FONT></DIV>
<DIV><FONT color=#ffff00>IOS = 80</FONT></DIV>
<DIV><FONT color=#ffff00></FONT> </DIV>
<DIV><FONT
color=#ffff00>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</FONT></DIV>
<DIV><FONT color=#ffff00>from davcio : error # 99</FONT></DIV>
<DIV><FONT color=#ffff00>i/o error in davcio</FONT></DIV>
<DIV><FONT
color=#ffff00>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</FONT></DIV>
<DIV><FONT color=#ffff00>stopping ...</FONT></DIV>
<DIV lang=en
style="PADDING-RIGHT: 10px; PADDING-LEFT: 10px; PADDING-BOTTOM: 10px; PADDING-TOP: 10px"
align=justify></FONT> </DIV>
<DIV lang=en
style="PADDING-RIGHT: 10px; PADDING-LEFT: 10px; PADDING-BOTTOM: 10px; PADDING-TOP: 10px"
align=justify><STRONG>But, before it pointed another problem:</STRONG>
</DIV><FONT size=2>
<DIV><FONT color=#800000>total cpu time spent up to now is 740.80
secs</FONT></DIV>
<DIV><FONT color=#800000>iteration # 5 ecut= 20.00 ryd beta=0.70</FONT></DIV>
<DIV><FONT color=#800000>Davidson diagonalization with overlap</FONT></DIV>
<DIV><FONT color=#800000>ethr = 6.90E-08, avg # of iterations = 8.0</FONT></DIV>
<DIV><FONT color=#800000></FONT> </DIV>
<DIV><STRONG><FONT
color=#ffff00>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</FONT></STRONG></DIV>
<DIV><STRONG><FONT color=#ffff00>from mix_potential : error #
-1</FONT></STRONG></DIV>
<DIV><STRONG><FONT color=#ffff00>file not found,
restarting</FONT></STRONG></DIV>
<DIV><STRONG><FONT
color=#ffff00>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</FONT></STRONG></DIV>
<DIV><FONT color=#800000></FONT> </DIV>
<DIV><FONT color=#800000>potential mean squ. error = 9.6E-10 ryd^2</FONT></DIV>
<DIV><FONT color=#800000>total energy = -194.17379808 ryd</FONT></DIV>
<DIV><FONT color=#800000></FONT> </DIV></FONT>
<DIV lang=en
style="PADDING-RIGHT: 10px; PADDING-LEFT: 10px; PADDING-BOTTOM: 10px; PADDING-TOP: 10px"
align=justify><STRONG>Please, click in following links to see the archives
generated: </STRONG></DIV>
<DIV lang=en
style="PADDING-RIGHT: 10px; PADDING-LEFT: 10px; PADDING-BOTTOM: 10px; PADDING-TOP: 10px"
align=justify><BR><STRONG><IMG alt="[ ]"
src="http://www.biophysics.hpg.com.br/icons/unknown.gif"> </STRONG><A
href="http://www.biophysics.hpg.com.br/download/simulacoes/PWSCF/testes/timina.in"><STRONG>timina.in</STRONG></A><STRONG>
09-Jun-2003 22:39 1k <BR><IMG alt="[ ]"
src="http://www.biophysics.hpg.com.br/icons/unknown.gif"> </STRONG><A
href="http://www.biophysics.hpg.com.br/download/simulacoes/PWSCF/testes/timina.out"><STRONG>timina.out</STRONG></A><STRONG>
09-Jun-2003 22:39 9k <BR></STRONG></DIV>
<DIV lang=en
style="PADDING-RIGHT: 10px; PADDING-LEFT: 10px; PADDING-BOTTOM: 10px; PADDING-TOP: 10px"
align=justify><STRONG>I am using the PWSCF to make calculations in nucleotídeos
(DNA: Adenine, Citosina, Guanina, Timina). </STRONG></DIV>
<DIV lang=en
style="PADDING-RIGHT: 10px; PADDING-LEFT: 10px; PADDING-BOTTOM: 10px; PADDING-TOP: 10px"
align=justify><STRONG>I am pupil of graduation in physics for the Federal
University of Uberlândia (Brazil) and am making scientific initiation in
biofísica. It could, for gentility, to help me? </STRONG></DIV>
<DIV lang=en
style="PADDING-RIGHT: 10px; PADDING-LEFT: 10px; PADDING-BOTTOM: 10px; PADDING-TOP: 10px"
align=justify><STRONG></STRONG> </DIV>
<DIV lang=en
style="PADDING-RIGHT: 10px; PADDING-LEFT: 10px; PADDING-BOTTOM: 10px; PADDING-TOP: 10px"><STRONG>Regards,
</STRONG></DIV>
<DIV lang=en
style="PADDING-RIGHT: 10px; PADDING-LEFT: 10px; PADDING-BOTTOM: 10px; PADDING-TOP: 10px"><STRONG>Wyllian.</STRONG>
</DIV>
<DIV align=justify> </DIV>
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<HR>
</DIV>
<DIV align=justify> </DIV>
<DIV align=justify>Dear Wylliam,<BR><BR>If I correctly understood, you tried to
do some<BR>calculations and for some reasons it was stopped. Then<BR>you decided
to restart and met a problem from davcio.<BR>Did you change something in your
input file before<BR>restarting?<BR> <BR>Regards,<BR>Eyvaz.<BR>
<BR>--- Wyllian Bezerra da Silva - WBS<BR><<A
href="mailto:fisicabiomolecular@yahoo.com.br">fisicabiomolecular@yahoo.com.br</A>>
wrote:<BR>> Please,<BR>> <BR>> It was using the PWSCF in a process and
appeared the<BR>> following error:<BR>> <BR>>
<BR>><BR>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>>
fron davcio : error # 99<BR>> i/o error in
davcio<BR>><BR>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>>
stopping ...<BR>> <BR>> <BR>> <BR>> <BR>> It could help
me?<BR>> <BR>> <BR>> Thanks!<BR>> <BR>> <BR>> Wyllian<BR>>
<BR>><BR></DIV>
<DIV align=justify> </DIV>
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<P align=center><FONT face=Verdana size=3>Wyllian Bezerra da Silva</FONT></P>
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<P align=center><BR>---</P>
<P align=center>Some files have not been scanned </P>
<P align=center>Checked by AVG anti-virus system (<A
href="http://www.grisoft.com">http://www.grisoft.com</A>).<BR>Version: 6.0.481 /
Virus Database: 277 - Release Date: 13/5/2003</P>
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<P align=center>Some files have not been scanned </P>
<P align=center>Checked by AVG anti-virus system (<A
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