[CPMD-list] MD problem!

[=?gb2312?q?Adrain=20Zhou?=]

Dear all,
 
Following the MD problems I put forward before, I choose another small step and perfrom MD  calculation (no thermostat). The problem still met. 
 
  339  0.00120    30.8    -294.15250    -294.14388    -294.14268   0.011   20.55
  340  0.00120    30.4    -294.15241    -294.14388    -294.14268   0.011   22.52
  341  0.00120    30.1    -294.15232    -294.14388    -294.14268   0.011   20.17
  342  0.00121    29.7    -294.15222    -294.14389    -294.14268   0.011   21.72
  343  0.00121    29.4    -294.15212    -294.14389    -294.14268   0.011   21.73
  344  0.00121    29.0    -294.15202    -294.14389    -294.14268   0.010   21.10
  345  0.00122    28.6    -294.15192    -294.14390    -294.14268   0.010   21.93
  346  0.00122    28.2    -294.15181    -294.14390    -294.14268   0.010   19.99
  347  0.00123    27.8    -294.15171    -294.14390    -294.14268   0.010   19.55
  348  0.00123    27.4    -294.15160    -294.14391    -294.14268   0.010   20.57
  349  0.00124    27.0    -294.15149    -294.14391    -294.14267   0.010   20.38
  350  0.00125    26.6    -294.15138    -294.14392    -294.14267   0.010   21.35
 RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
  351  0.00125    26.2    -294.15126    -294.14392    -294.14267   0.010   20.84
  352  0.00126    25.8    -294.15115    -294.14392    -294.14266   0.010   20.53
  353  0.00195    25.3    -294.15103    -294.14393    -294.14198   0.010   20.71
  354138.10491    49.1    -294.14967    -294.13592    -156.03100   0.010   23.11

The fictitious electronic kinetic energy become very stange at the 354th step. The timestep is very small!
 
Can anybody tell me what is wrong with it?
 
Many thanks!
 
Zhou



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