<DIV>The last input I tried to run:</DIV>
<DIV> </DIV>
<DIV>
<P class=MsoPlainText style="MARGIN: 0cm 0cm 0pt"><FONT face="Courier New"><SPAN lang=EN-US style="mso-ansi-language: EN-US"><SPAN style="mso-spacerun: yes"> </SPAN>&CONTROL<BR><SPAN style="mso-spacerun: yes"> </SPAN>title = 'SiC nanotubo' ,<BR><SPAN style="mso-spacerun: yes"> </SPAN>calculation = 'relax' ,<BR><SPAN style="mso-spacerun: yes"> </SPAN>restart_mode = 'restart' ,<BR><SPAN style="mso-spacerun: yes"> </SPAN>outdir = '/home2/rveiga/pwscf/SiC_tubo_10x0/temp' ,<BR><SPAN style="mso-spacerun:
yes"> </SPAN></SPAN>pseudo_dir = '/home2/rveiga/pwscf/pseudo' ,<BR><SPAN style="mso-spacerun: yes"> </SPAN></FONT><FONT face="Courier New"><SPAN lang=EN-US style="mso-ansi-language: EN-US">prefix = 'SiC_tubo_' ,<BR><SPAN style="mso-spacerun: yes"> </SPAN>tstress = .true. ,<BR><SPAN style="mso-spacerun: yes"> </SPAN>tprnfor = .true. ,<BR><SPAN style="mso-spacerun: yes"> </SPAN>tefield = .false. ,<BR><SPAN
style="mso-spacerun: yes"> </SPAN>/<BR><SPAN style="mso-spacerun: yes"> </SPAN>&SYSTEM<BR><SPAN style="mso-spacerun: yes"> </SPAN>ibrav = 0 ,<BR><SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>celldm(1) = 16 ,<BR><SPAN style="mso-spacerun: yes"> </SPAN>nat = 40 ,<BR><SPAN style="mso-spacerun: yes"> </SPAN>ntyp = 2 ,<BR><SPAN style="mso-spacerun:
yes"> </SPAN>ecutwfc = 200 ,<BR><SPAN style="mso-spacerun: yes"> </SPAN>ecutrho = 800 ,<BR><SPAN style="mso-spacerun: yes"> </SPAN>/<BR><SPAN style="mso-spacerun: yes"> </SPAN>&ELECTRONS<BR><SPAN style="mso-spacerun: yes"> </SPAN>diagonalization = 'cg' ,<BR><SPAN style="mso-spacerun: yes"> </SPAN>diago_cg_maxiter = 100,<BR><SPAN style="mso-spacerun: yes"> </SPAN>/<BR><SPAN style="mso-spacerun: yes"> </SPAN>&ions<BR><SPAN style="mso-spacerun: yes"> </SPAN>ion_dynamics = 'bfgs' ,<BR><SPAN
style="mso-spacerun: yes"> </SPAN>/<BR>CELL_PARAMETERS cubic <BR><SPAN style="mso-spacerun: yes"> </SPAN>1.000000000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000 <BR><SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<SPAN style="mso-spacerun: yes"> </SPAN>1.000000000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000 <BR><SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<SPAN style="mso-spacerun: yes"> </SPAN>0.337640000 <BR>ATOMIC_SPECIES<BR><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>12.01070<SPAN style="mso-spacerun: yes"> </SPAN>C.pbe.UPF <BR><SPAN style="mso-spacerun: yes"> </SPAN>Si<SPAN
style="mso-spacerun: yes"> </SPAN>28.08550<SPAN style="mso-spacerun: yes"> </SPAN>Si.pbe.UPF <BR></SPAN>ATOMIC_POSITIONS angstrom <BR><SPAN style="mso-tab-count: 1"> </SPAN>Si<SPAN style="mso-spacerun: yes"> </SPAN>-4.190747588<SPAN style="mso-spacerun: yes"> </SPAN>-3.044757516<SPAN style="mso-spacerun: yes"> </SPAN>11.162718476<BR><SPAN style="mso-tab-count: 1"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>-2.795729044<SPAN style="mso-spacerun: yes"> </SPAN>-3.847992579<SPAN style="mso-spacerun: yes"> </SPAN>12.060852994<BR><SPAN style="mso-tab-count: 1"> </SPAN>Si<SPAN style="mso-spacerun: yes"> </SPAN>-1.600722647<SPAN style="mso-spacerun: yes"> </SPAN>-4.926521055<SPAN style="mso-spacerun: yes">
</SPAN>11.162717842<BR><SPAN style="mso-tab-count: 1"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>0.000001268<SPAN style="mso-spacerun: yes"> </SPAN>-4.756383534<SPAN style="mso-spacerun: yes"> </SPAN>12.060853150<BR><SPAN style="mso-tab-count: 1"> </SPAN>Si<SPAN style="mso-spacerun: yes"> </SPAN>1.600725007<SPAN style="mso-spacerun: yes"> </SPAN>-4.926521596<SPAN style="mso-spacerun: yes"> </SPAN>11.162718770<BR><SPAN style="mso-tab-count: 1"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>2.795731476<SPAN style="mso-spacerun: yes"> </SPAN>-3.847993422<SPAN style="mso-spacerun: yes"> </SPAN>12.060853167<BR><SPAN style="mso-tab-count: 1"> </SPAN>Si<SPAN style="mso-spacerun:
yes"> </SPAN>4.190748942<SPAN style="mso-spacerun: yes"> </SPAN>-3.044756226<SPAN style="mso-spacerun: yes"> </SPAN>11.162717803<BR><SPAN style="mso-tab-count: 1"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>4.523587436<SPAN style="mso-spacerun: yes"> </SPAN>-1.469801550<SPAN style="mso-spacerun: yes"> </SPAN>12.060853190<BR><SPAN style="mso-tab-count: 1"> </SPAN>Si<SPAN style="mso-spacerun: yes"> </SPAN>5.180051253<SPAN style="mso-spacerun: yes"> </SPAN>0.000000694<SPAN style="mso-spacerun: yes"> </SPAN>11.162718733<BR><SPAN style="mso-tab-count: 1"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>4.523589745<SPAN style="mso-spacerun: yes">
</SPAN>1.469803935<SPAN style="mso-spacerun: yes"> </SPAN>12.060853216<BR><SPAN style="mso-tab-count: 1"> </SPAN>Si<SPAN style="mso-spacerun: yes"> </SPAN>4.190749659<SPAN style="mso-spacerun: yes"> </SPAN>3.044758363<SPAN style="mso-spacerun: yes"> </SPAN>11.162717988<BR><SPAN style="mso-tab-count: 1"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>2.795730851<SPAN style="mso-spacerun: yes"> </SPAN>3.847993473<SPAN style="mso-spacerun: yes"> </SPAN>12.060853044<BR><SPAN style="mso-tab-count: 1"> </SPAN>Si<SPAN style="mso-spacerun: yes"> </SPAN>1.600723695<SPAN style="mso-spacerun: yes"> </SPAN>4.926520842<SPAN style="mso-spacerun: yes"> </SPAN>11.162718594<BR><SPAN
style="mso-tab-count: 1"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>0.000000041<SPAN style="mso-spacerun: yes"> </SPAN>4.756382431<SPAN style="mso-spacerun: yes"> </SPAN>12.060853090<BR><SPAN style="mso-tab-count: 1"> </SPAN>Si<SPAN style="mso-spacerun: yes"> </SPAN>-1.600723820<SPAN style="mso-spacerun: yes"> </SPAN>4.926520895<SPAN style="mso-spacerun: yes"> </SPAN>11.162717958<BR><SPAN style="mso-tab-count: 1"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>-2.795730519<SPAN style="mso-spacerun: yes"> </SPAN>3.847992685<SPAN style="mso-spacerun: yes"> </SPAN>12.060852971<BR><SPAN style="mso-tab-count: 1"> </SPAN>Si<SPAN style="mso-spacerun: yes">
</SPAN>-4.190748360<SPAN style="mso-spacerun: yes"> </SPAN>3.044756410<SPAN style="mso-spacerun: yes"> </SPAN>11.162718456<BR><SPAN style="mso-tab-count: 1"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>-4.523587922<SPAN style="mso-spacerun: yes"> </SPAN>1.469802077<SPAN style="mso-spacerun: yes"> </SPAN>12.060852941<BR><SPAN style="mso-tab-count: 1"> </SPAN>Si<SPAN style="mso-spacerun: yes"> </SPAN>-5.180051403<SPAN style="mso-spacerun: yes"> </SPAN>-0.000000600<SPAN style="mso-spacerun: yes"> </SPAN>11.162717996<BR><SPAN style="mso-tab-count: 1"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>-4.523588465<SPAN style="mso-spacerun: yes"> </SPAN>-1.469803510<SPAN style="mso-spacerun:
yes"> </SPAN>12.060853026<BR><SPAN style="mso-tab-count: 1"> </SPAN>Si<SPAN style="mso-spacerun: yes"> </SPAN>-0.000002654<SPAN style="mso-spacerun: yes"> </SPAN>-5.177544927<SPAN style="mso-spacerun: yes"> </SPAN>13.865293482<BR><SPAN style="mso-tab-count: 1"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>1.469510317<SPAN style="mso-spacerun: yes"> </SPAN>-4.522685823<SPAN style="mso-spacerun: yes"> </SPAN>14.765401504<BR><SPAN style="mso-tab-count: 1"> </SPAN>Si<SPAN style="mso-spacerun: yes"> </SPAN>3.043287487<SPAN style="mso-spacerun: yes"> </SPAN>-4.188717876<SPAN style="mso-spacerun: yes"> </SPAN>13.865293497<BR><SPAN style="mso-tab-count: 1"> </SPAN>C<SPAN
style="mso-spacerun: yes"> </SPAN>3.847150315<SPAN style="mso-spacerun: yes"> </SPAN>-2.795117525<SPAN style="mso-spacerun: yes"> </SPAN>14.765402457<BR><SPAN style="mso-tab-count: 1"> </SPAN>Si<SPAN style="mso-spacerun: yes"> </SPAN>4.924134839<SPAN style="mso-spacerun: yes"> </SPAN>-1.599951492<SPAN style="mso-spacerun: yes"> </SPAN>13.865293530<BR><SPAN style="mso-tab-count: 1"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>4.755432380<SPAN style="mso-spacerun: yes"> </SPAN>0.000001215<SPAN style="mso-spacerun: yes"> </SPAN>14.765401635<BR><SPAN style="mso-tab-count: 1"> </SPAN>Si<SPAN style="mso-spacerun: yes"> </SPAN>4.924136880<SPAN style="mso-spacerun:
yes"> </SPAN>1.599953559<SPAN style="mso-spacerun: yes"> </SPAN>13.865293554<BR><SPAN style="mso-tab-count: 1"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>3.847153015<SPAN style="mso-spacerun: yes"> </SPAN>2.795120144<SPAN style="mso-spacerun: yes"> </SPAN>14.765402158<BR><SPAN style="mso-tab-count: 1"> </SPAN>Si<SPAN style="mso-spacerun: yes"> </SPAN>3.043286323<SPAN style="mso-spacerun: yes"> </SPAN>4.188718335<SPAN style="mso-spacerun: yes"> </SPAN>13.865293276<BR><SPAN style="mso-tab-count: 1"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>1.469508211<SPAN style="mso-spacerun: yes"> </SPAN>4.522682339<SPAN style="mso-spacerun: yes">
</SPAN>14.765401280<BR><SPAN style="mso-tab-count: 1"> </SPAN>Si<SPAN style="mso-spacerun: yes"> </SPAN>-0.000003631<SPAN style="mso-spacerun: yes"> </SPAN>5.177544012<SPAN style="mso-spacerun: yes"> </SPAN>13.865293341<BR><SPAN style="mso-tab-count: 1"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>-1.469481642<SPAN style="mso-spacerun: yes"> </SPAN>4.522600037<SPAN style="mso-spacerun: yes"> </SPAN>14.765402001<BR><SPAN style="mso-tab-count: 1"> </SPAN>Si<SPAN style="mso-spacerun: yes"> </SPAN>-3.043280413<SPAN style="mso-spacerun: yes"> </SPAN>4.188721722<SPAN style="mso-spacerun: yes"> </SPAN>13.865293159<BR><SPAN style="mso-tab-count: 1"> </SPAN>C<SPAN style="mso-spacerun:
yes"> </SPAN>-3.847221793<SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>2.795169566<SPAN style="mso-spacerun: yes"> </SPAN>14.765401062<BR><SPAN style="mso-tab-count: 1"> </SPAN>Si<SPAN style="mso-spacerun: yes"> </SPAN>-4.924137438<SPAN style="mso-spacerun: yes"> </SPAN>1.599944917<SPAN style="mso-spacerun: yes"> </SPAN>13.865293132<BR><SPAN style="mso-tab-count: 1"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>-4.755344224<SPAN style="mso-spacerun: yes"> </SPAN>-0.000000802<SPAN style="mso-spacerun: yes"> </SPAN>14.765401847<BR><SPAN style="mso-tab-count: 1"> </SPAN>Si<SPAN style="mso-spacerun: yes"> </SPAN>-4.924137902<SPAN style="mso-spacerun: yes">
</SPAN>-1.599946427<SPAN style="mso-spacerun: yes"> </SPAN>13.865293269<BR><SPAN style="mso-tab-count: 1"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>-3.847222292<SPAN style="mso-spacerun: yes"> </SPAN>-2.795170930<SPAN style="mso-spacerun: yes"> </SPAN>14.765401286<BR><SPAN style="mso-tab-count: 1"> </SPAN>Si<SPAN style="mso-spacerun: yes"> </SPAN>-3.043278787<SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>-4.188721885<SPAN style="mso-spacerun: yes"> </SPAN>13.865293237<BR><SPAN style="mso-tab-count: 1"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>-1.469479562<SPAN style="mso-spacerun: yes"> </SPAN>-4.522598407<SPAN style="mso-spacerun: yes"> </SPAN>14.765402183<BR>K_POINTS
automatic <BR><SPAN style="mso-spacerun: yes"> </SPAN>1 1 1<SPAN style="mso-spacerun: yes"> </SPAN>0 0 0 <BR><?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p> </o:p></FONT></P></DIV>
<DIV> </DIV>
<DIV>[]s,</DIV>
<DIV> </DIV>
<DIV>Roberto<BR><BR><B><I>Axel Kohlmeyer <axel.kohlmeyer@theochem.ruhr-uni-bochum.de></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">On Fri, 31 Dec 2004, Roberto G. A. Veiga wrote:<BR><BR>roberto,<BR><BR>it means that some eigenvalue calculation during <BR>a diagonalization failed. pwscf checks the error<BR>status for calls to LAPACK and the error number<BR>is the value of the INFO variable. to find out<BR>more details, you have to search the source code<BR>for 'CALL errore(...) ' statements. <BR><BR>but of course this does not explain the 'real' <BR>problem. for that, however, you need to post your <BR>input file. there are many subtle (and some not so<BR>subtle) ways to screw up an input. in some cases<BR>it can also be important to know on what platform<BR>you are running and what compiler/libraries you <BR>have used.<BR><BR>the espresso distribution comes with a large number<BR>of instructive examples. perhaps you should have a<BR>look at some of them and compare them to your system.<BR>it is also a good idea
to run some of them to verify,<BR>that your executables work correctly.<BR><BR>best regards,<BR>axel.<BR><BR><BR>RV> Initial potential from superposition of free atoms<BR>RV> Starting wfc are atomic<BR>RV> 2<BR>RV> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>RV> from cdiaghg : error # 254<BR>RV> info =/= 0<BR>RV> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>RV> stopping ...<BR>RV> <BR>RV> <BR>RV> What does it mean?<BR>RV> <BR>RV> []s,<BR>RV> <BR>RV> Roberto<BR>RV> <BR>RV> <BR>RV> ---------------------------------<BR>RV> Do you Yahoo!?<BR>RV> The all-new My Yahoo! – What will yours do?<BR><BR>-- <BR><BR>=======================================================================<BR>Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer@theochem.ruhr-uni-bochum.de<BR>Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673<BR>Ruhr-Universitaet Bochum - NC 03/53
Fax: ++49 (0)234/32-14045<BR>D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/<BR>=======================================================================<BR>If you make something idiot-proof, the universe creates a better idiot.<BR><BR>_______________________________________________<BR>Pw_forum mailing list<BR>Pw_forum@pwscf.org<BR>http://www.democritos.it/mailman/listinfo/pw_forum<BR></BLOCKQUOTE><BR><BR><DIV>
<DIV>
<HR SIZE=1>
<P>Blogs: <A href="http://robertoveiga.blogspot.com">http://robertoveiga.blogspot.com</A> e <A href="http://democracialiberal.blogspot.com">http://democracialiberal.blogspot.com</A>.</P></DIV></DIV><p>
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