[CPMD-list] I get (NAN) in trajec.xyz

[Younes Ansari]

Dear sir :

I)     I have done a MOLECULAR DYNAMICS CP for SiO2-Trymidite (50  atoms) with MAXSTEP 100 but ofter about 31 steps I got NAN but not the numbers in the TRAJEC.xyz for example :

 

1

1.0            1.3000    4.700

1.01    1.78        5.1300

.

.

.

.

33

NAN    NAN    NAN

.

.

.

.

So I wont see the complete trajectory in the VMD so please would you tell me which keyword could help me have a complete step of caculations.

 

II) Is there any keywords which separate a slab (for example SiO2 slab) from other cases in the input  file. 


		
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