<DIV>Dear dall, </DIV>
<DIV>I have tried calculating carbon nanotube using keyword POLYMER in cpmd 3.9.1, bu I was given error which did not occur for cpmd 3.7.2 :</DIV>
<DIV>INITIALIZATION TIME: 1.57 SECONDS</DIV>
<DIV> *** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 3640 KBytes ***<BR> *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 3672 KBytes ***<BR> *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 4008 KBytes ***<BR> ATRHO| CHARGE(R-SPACE): 112.000000 (G-SPACE): 112.000000</DIV>
<DIV>[ DSYGVX| INFO= 111<BR> DSYGVX| FAILED TO CONVERGE WHEN DIAGONALIZING A</DIV>
<DIV><BR> PROGRAM STOPS IN SUBROUTINE DSYGVX| FAILED TO DIAGONALIZE [PROC= 0]<BR>0] MPI Abort by user Aborting program !<BR>[0] MPI Abort by user Aborting program !<BR>[0] Kill all processes of the task!<BR></DIV>
<DIV>below is my input file:</DIV>
<DIV> </DIV>
<DIV>&CPMD<BR>OPTIMIZE WAVEFUNCTION<BR>ODIIS<BR>4<BR>&END</DIV>
<DIV>&SYSTEM<BR>POLYMER<BR>SYMMETRY<BR>0<BR>CELL<BR>4.3128 4.0 4.0 0.0 0.0 0.0 <BR>CUTOFF<BR>35.<BR>POISSON SOLVER MORTENSEN<BR>&END</DIV>
<DIV>&ATOMS<BR>Carbon<BR>*C_MT_GIA_BLYP KLEINMANN-BYLANDER<BR>LMAX=P LOC=P<BR>28<BR> 7.188010E-01 2.499351E+00 1.203624E+00<BR> 3.594005E+00 2.499351E+00 1.203624E+00<BR> 2.875204E+00 1.729605E+00 2.168856E+00<BR> 1.437602E+00 1.729605E+00 2.168856E+00<BR> 7.188011E-01 6.172889E-01 2.704519E+00<BR> 3.594005E+00 6.172887E-01 2.704519E+00<BR> 2.875204E+00 -6.172887E-01 2.704519E+00<BR> 1.437600E+00 -6.172929E-01 2.704518E+00<BR> 7.187998E-01 -1.729607E+00 2.168854E+00<BR> 3.594003E+00 -1.729608E+00 2.168853E+00<BR> 2.875203E+00
-2.499352E+00 1.203622E+00<BR> 1.437601E+00 -2.499352E+00 1.203623E+00<BR> 7.188014E-01 -2.774071E+00 5.379503E-07<BR> 3.594005E+00 -2.774071E+00 -1.341569E-06<BR> 2.875205E+00 -2.499352E+00 -1.203624E+00<BR> 1.437603E+00 -2.499352E+00 -1.203623E+00<BR> 7.188030E-01 -1.729607E+00 -2.168854E+00<BR> 3.594006E+00 -1.729606E+00 -2.168855E+00<BR> 2.875206E+00 -6.172921E-01 -2.704518E+00<BR> 1.437605E+00 -6.172930E-01 -2.704518E+00<BR> 7.187996E-01 6.172912E-01 -2.704518E+00<BR> 3.594008E+00 6.172846E-01 -2.704520E+00<BR> 2.875203E+00 1.729607E+00 -2.168854E+00<BR>
1.437601E+00 1.729606E+00 -2.168855E+00<BR> 7.188013E-01 2.499351E+00 -1.203624E+00<BR> 3.594005E+00 2.499352E+00 -1.203623E+00<BR> 2.875205E+00 2.774071E+00 -3.385571E-07<BR> 1.437603E+00 2.774071E+00 -1.278317E-06</DIV>
<DIV>&END</DIV>
<DIV>&DFT<BR>FUNCTIONAL BLYP<BR>&END</DIV>
<DIV> </DIV>
<DIV>How can I overcome this problem? Thanks a lot.</DIV>
<DIV> </DIV>
<DIV>Yuming Sun</DIV><BR><BR>Dr. Yuming Sun<br>Department of Physics<br>Yantai University<br>Yantai, Shandong 264005<br>P.R. China<br>Tel. 86-535-6904965<br>Fax 86-535-6901947<p><br><hr size=1><b>Do You Yahoo!?</b><br>
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