[CPMD-list] On PCG Minimize!

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

Dear all,
 
It seems there are some problems when using PCG Minimize to perform a multisteps wavefunction optimization. It is as follows,
 
 LINE SEARCH : LAMBDA=.103           ENERGY =          -294.14310
 228  3.006E-04   3.043E-06    -294.142940   -4.685E-06     43.33
 LINE SEARCH : LAMBDA=.113E-01       ENERGY =          -294.14314
 229  5.253E-04   4.688E-06    -294.142920    2.063E-05     40.45
 LINE SEARCH : LAMBDA=.116E-02       ENERGY =          -294.14278
 230  7.913E-04   9.229E-06    -294.142801    1.182E-04     40.08
 LINE SEARCH : LAMBDA=.217E-03       ENERGY =          -294.14273
 231  8.708E-04   1.001E-05    -294.142741    6.047E-05     39.11
 LINE SEARCH : LAMBDA=.407E-04       ENERGY =          -294.14272
 232  8.895E-04   1.086E-05    -294.142725    1.576E-05     40.98
 LINE SEARCH : LAMBDA=.764E-05       ENERGY =          -294.14272
 233  8.932E-04   1.086E-05    -294.142722    3.149E-06     42.24
 LINE SEARCH : LAMBDA=.143E-05       ENERGY =          -294.14272
 234  8.939E-04   1.086E-05    -294.142721    5.747E-07     39.37
~
LAMBDA is less than 0.01,  the convergence never meet! When I just stop at the 120th step, and then restart again. The convergence reached very fast! It only take another 20 steps.  It is so strange!
 
Can anyone tell me what's wrong with it?
 
Many thanks in advance!
 
Zhou
 
 



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