[CPMD-list] MD problem!
=?gb2312?q?Adrain=20Zhou?=
adrainzhou at yahoo.com.cn
Tue Jul 15 17:11:05 CEST 2003
Dear all,
I met the following problem when performing MD calculation!
367 0.00112 16.6 -294.14844 -294.14379 -294.14267 0.009 26.34
368 0.00114 16.9 -294.14855 -294.14380 -294.14267 0.009 25.94
369 0.00115 17.3 -294.14866 -294.14382 -294.14267 0.009 24.05
370 0.00116 17.6 -294.14877 -294.14383 -294.14267 0.008 25.49
371 0.00118 18.0 -294.14889 -294.14384 -294.14267 0.008 26.80
372 0.00119 18.4 -294.14901 -294.14386 -294.14267 0.008 27.22
373 0.00121 18.8 -294.14913 -294.14387 -294.14267 0.008 25.35
374 0.00123 19.2 -294.14926 -294.14389 -294.14266 0.008 25.89
375 0.00124 19.5 -294.14938 -294.14390 -294.14266 0.008 27.72
376 0.00126 19.9 -294.14951 -294.14392 -294.14265 0.008 25.37
377 0.00130 20.3 -294.14964 -294.14394 -294.14264 0.008 25.12
378 0.00135 20.7 -294.14973 -294.14391 -294.14257 0.008 24.31
379 0.04902 21.0 -294.14982 -294.14392 -294.09491 0.008 26.99
380***************** -294.06582 3216785.58973************** 0.008 25.40
PROGRAM STOPS IN SUBROUTINE DSPEVY| FAILED TO DIAGONALIZE [PROC= 5]
In the 379th steps, the electronic temperature becomes very high and the EHAM is not constant. So the timestep may be too long! But I perfom almost the same calculation with the same timestep and EMASS at the same system, the program runs okay! Moreover, the electron can follow the movement of Ion.
Can anyone tell me what's wrong with it?
Many thanks in advance!
Zhou
PROGRAM STOPS IN SUBROUTINE DSPEVY| FAILED TO DIAGONALIZE [PROC= 7]
PROGRAM STOPS IN SUBROUTINE DSPEVY| FAILED TO DIAGONALIZE [PROC= 4]
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