[Smeagol-discuss] error with the EM calculation

[Guangping Zhang]

dear users:
 Now I encountered a problem :when I calculate the extended molecular after the lead calculation,after some time, it came the error like this :
 --------
  no. of left channels .ne. number of right channels
 Norm :    1305.743498082159       Cond num :    3.0515012181318246E-014
 The condition number of the matrix H1 was too large
 The Matrix is possibly singular
 (-0.1320137184489837,0.000000000000000)  
 (-0.2790096953471125,0.000000000000000)           42            1
p1_19119:  p4_error: : 1
rm_l_1_19142: (46679.699219) net_send: could not write to fd=5, errno = 32
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 For this calculation the leads have 3*4=12 Au atoms in a plane.While for another task,the leads have 4*4=16 Au atoms in a plane,the rest of the system is the same,but this task is running now! It should be good for calcultion using a small lead plane!
  
 Who can tell me the reason!
 Any advice will be helpfull!
 Thanks in advance!
  
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   BEST REGARDS!
  
 Guangping Zhang
 -----------------------------------
 Atom and Melecular Physics
 Physics and Electronics College
 Shandong Normal University
 Shandong,Jinan,China
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