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<DIV><FONT face=Arial size=2>Dear all:</FONT></DIV>
<DIV><FONT face=Arial size=2> I performed a calculation using
cp.x. However I always get "ortho went bananas" errors either using calculation
= 'scf' or 'cp'. Previous post on this issue says it's convergence problem. My
system converges well using pw.x. I totally have no idea about this bananas
error, can someone help me on this? Thanks.</FONT></DIV>
<DIV><FONT face=Arial size=2>Best,</FONT></DIV>
<DIV><FONT face=Arial size=2>ZP</FONT></DIV>
<DIV><FONT face=Arial size=2>-----cp.in--------</FONT></DIV>
<DIV><FONT face=Arial size=2>&CONTROL<BR> calculation =
'scf',<BR> restart_mode= 'from_scratch',<BR> pseudo_dir =
'/home/xuzp/bin/lib/pwscf_pot/',<BR> outdir
= './',<BR> prefix = 'cp',<BR>
max_seconds = 20000.,<BR>
dt = 50.,<BR>
nstep = 20,<BR>
iprint = 20,<BR>
isave = 20,<BR>
ndr = 90, !input_restart
unit<BR> ndw = 91,
!output_restart unit<BR>/<BR>&SYSTEM<BR>
ibrav = 14,<BR>
a =
40.000,<BR> b
= 2.4519514633,<BR>
c =
20.000,<BR> cosbc = 0.,<BR>
cosac = 0.,<BR>
cosab = 0.,<BR>
nat = 20,<BR>
ntyp = 4,<BR>
ecutwfc = 30.,<BR> ecutrho
= 240.,</FONT></DIV>
<DIV><FONT face=Arial size=2> nspin =
1,<BR> nr1b = 16,<BR>
nr2b = 16,<BR>
nr3b = 16,<BR>/
<BR>&ELECTRONS<BR> electron_maxstep = 100,<BR>
conv_thr = 1.D-6,<BR>
electron_dynamics = 'damp',<BR> electron_damping = 0.2,<BR>
electron_velocities = 'default',<BR>
emass =
400.,<BR> emass_cutoff = 2.5,<BR>
orthogonalization = 'ortho',<BR>
ortho_eps = 1.D-8,<BR>
ortho_max =
100,<BR>/<BR>&IONS<BR> ion_dynamics = 'verlet',<BR>
ion_nstepe = 1,<BR> ion_temperature = 'nose',<BR>
tempw = 300.D0,<BR>
fnosep = 1.D0,<BR>
nhpcl = 1, <BR>
nhptyp = 0,<BR>
ndega = 0,<BR>
tolp = 100.D0,<BR>
tranp = .false.,<BR> remove_rigid_rot
= .true.,<BR>/</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>ATOMIC_SPECIES<BR>C 12.0107
C.pbe-rrkjus.UPF<BR>H 1.00794 H.pbe-rrkjus.UPF<BR>N 14.00674
N.pbe-rrkjus.UPF<BR>O 15.9994 O.pbe-rrkjus.UPF</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>K_POINTS automatic<BR> 1 8 1 0 0
0</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>ATOMIC_POSITIONS
angstrom<BR>C 5.8598630590
1.2261622260 10.0000000000
<BR>C 4.4498769380
1.2259421420 10.0000000000 <BR></FONT><FONT face=Arial
size=2>--------------------------------------------------------------</FONT></DIV>
<DIV><FONT face=Arial size=2>-- <BR>XU Zhiping, Ph. D<BR>Civil and Environmental
Engineering<BR>MIT, Cambridge, MA 02139</FONT></DIV></BODY></HTML>