[CPMD-list] CPMD problem

[kkarthur]

Dear CPMD users
I calculate the Pt(100) surface with 3x3x3,but I meet some problem.

In Intel computer(Xeon), it has the error message like this:
forrtl: severe (168): Program Exception - illegal instruction

But in AMD64, it hasn't this problem.

I use the IFORT-AMD64 configulation to compiler the cpmd with 9.1036 intel fortran compiler.

Can you tell some how to solve this problem?


&CPMD
 OPTIMIZE WAVEFUNCTUIN 
 oPTIMIZE GEOMETRY
 FREE ENERGY FUNCTIONAL
 LANCZOS DIAGONALISATION
 LANCZOS PARAMETER N=5
 50 16 80 1.D-9
 0.05 1.D-11
 0.01 1.D-13
 0.0025 1.D-16
 0.001 1.D-18
 ANDERSON MIXING
  0.04
 MIRROR
&END

&SYSTEM
 POINT GROUP
  AUTO
 ANGSTROM
 SYMMETRY
  8
 CELL
  8.61 1.00 1.7 0 0 0  (a=4.06*3/sq(2)  c=(4.06+10)/a)
 SCALE
 STATES
  160
 CUTOFF
  60.0 
 KPOINTS MONKHORST-PACK
  3 3 1 

&END

&ATOMS
CONSTRAINTS

 FIX COORDINATES
   9 
  19 0 0 0
  20 0 0 0
  21 0 0 0
  22 0 0 0
  23 0 0 0
  24 0 0 0
  25 0 0 0
  26 0 0 0
  27 0 0 0
END CONSTRAINTS

*Pt.pp KLEINMAN-BYLANDER NLCC RAGGIO=0.98  
LMAX=D LOC=P
27
0.0000 0.0000 0.0000
0.3330 0.0000 0.0000
0.6660 0.0000 0.0000
0.0000 0.3330 0.0000
0.3330 0.3330 0.0000
0.6660 0.3330 0.0000
0.0000 0.6660 0.0000
0.3330 0.6660 0.0000
0.6660 0.6660 0.0000
0.1665 0.1665 0.1390
0.4995 0.1665 0.1390
0.8325 0.1665 0.1390
0.1665 0.4995 0.1390
0.4995 0.4995 0.1390
0.8325 0.4995 0.1390
0.1665 0.8325 0.1390
0.4995 0.8325 0.1390
0.8325 0.8325 0.1390
0.0000 0.0000 0.2780
0.3330 0.0000 0.2780
0.6660 0.0000 0.2780
0.0000 0.3330 0.2780
0.3330 0.3330 0.2780
0.6660 0.3330 0.2780
0.0000 0.6660 0.2780
0.3330 0.6660 0.2780
0.6660 0.6660 0.2780
&END

&DFT
 FUNCTIONAL GGA
&END
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://cpmd.org/pipermail/cpmd-list/attachments/20061027/7e6ab958/attachment.html