[Pw_forum] Error while running metadynamics.
K.Hari Krishna Reddy
khkreddy at ipc.iisc.ernet.in
Mon Aug 7 15:38:13 CEST 2006
Hi
I'm doing metadynamics on dimethyl-ether(as a test case) using the pwscf
code(-3.1.1 version). The following are some details from the input file
COLLECTIVE_VARS
6
"distance" 1 2
"distance" 2 3
"distance" 3 1
"distance" 1 5
"distance" 1 4
"distance" 1 6
.....................
ATOMIC_POSITIONS { angstrom }
C -1.171165000 -0.196607000 0.000000000
O 0.000000000 0.587847000 0.000000000
C 1.174595000 -0.195947000 0.000000000
H -1.242668000 -0.832333000 0.897697000
H -1.242668000 -0.832333000 -0.897697000
H -2.020165000 0.493833000 0.000000000
H 1.231895000 -0.836253000 -0.896096000
H 1.231895000 -0.836253000 0.896096000
H 2.021127000 0.495894000 0.000000000
While running the calculation is stopped showing the following error message
" from check_constraint : error # 1
on some constraint g = 0 is not satisfied"
am a beginner in running dynamics..could anybody help me regarding this
case. And I also want some explanation regarding the keyword "delta_t" in
the name list &IONS.
Thank You
--
K.Hari Krishna Reddy (Int.Ph.D)
Prof. E.D.Jemmis' group (080-22933348)
Inorganic and Physical Chemistry
Indian Institute of Science
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