[CPMD-list] EKINC seems to go abnormal in CP Molecular Dynamics using NVE ensemble
osirixu-cpmd at yahoo.com.cn
osirixu-cpmd at yahoo.com.cn
Wed May 3 09:24:23 CEST 2006
Dear cpmders,
After a previous CP Molecular Dynamics using NVE
ensemble running smoothly within 1500 steps *1 a.u. (I
have used QUENCH IONS ELECTRONS BO at first), I
restarted this CP MD without any QUENCHs (the input
file is attached below). Everything seems ok in the
first 1000 steps, but then the fictious ELECTRON
KINETIC ENERGY and IONIC TEMPERATURE seems to be
bigger and bigger or changing very fast (the
correspoding ENERGIES file is attached below too).
I don't know what's going wrong. Is the EMASS
still not big enough? But if we set EMASS bigger, then
its valus can be compared with the mass of hydrogen
ion. And then, to my understanding, this molecular
dynamics simulation should be far away from the real
physical process.
Does this inply that this structure is still not
equilibrated? Well, I have restarted the wavefunction
optimization and geometry optimization several times,
and all have completed successfully.....At current, I
will try to change the pressure and temperature, and
repeat the previous operations, and check if
everything will be ok.....Or in most cases, can we say
that PIMD is the only way to obtain a good md
simulation for the structure containing so many
hydrogen ions?
I am just lost in handle this situation. Any
advice or suggestions are greatly appreciated!
Many Thanks!
Rex
May 2, 2006
===============>md2.inp<==================
&CPMD
MOLECULAR DYNAMICS CP
TRAJECTORY XYZ
RESTART WAVEFUNCTION COORDINATES VELOCITIES CELL
LATEST
RESCALE OLD VELOCITIES
EMASS
1200.0
TIMESTEP
1
SPLINE RANGE
8.0
SPLINE POINTS
5000
TEMPERATURE
190.0
MAXSTEP
2000
PRINT
10
LBFGS NREM
20
PRINT LSCAL ON
PRINT FORCES ON
CONVERGENCE ORBITALS GEOMETRY
1.0e-5 1.D-3
SUBTRACT COMVEL ROTVEL
1000
&END
&SYSTEM
PRESSURE
2.5e+2
ANGSTROM
SYMMETRY
14
CELL ABSOLUTE
13.1065 10.2474 10.5737 0 0 0
REFERENCE CELL ABSOLUTE
15 12 12 0 0 0
CUTOFF
135
DUAL
5
TESR
1 1 1
SCALE
&END
&ATOMS
*Si_SG_BLYP KLEINMAN-BYLANDER RAGGIO=1.0
LMAX=P LOC=P
54
[...]
*H_SG_BLYP KLEINMAN-BYLANDER
LMAX=S
216
[...]
&END
&DFT
FUNCTIONAL BLYP
GC-CUTOFF
1.0e-6
&END
===============>ENERGIES<==================
1 0.00000000 0.007 -332.7146857565
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