[CPMD-list] (no subject)

[Axel Kohlmeyer]

dear anonymous,

before giving you a serious answer, i need to rant a little first.

do you read the mails to this list? yes? then why did you do about
everything that would irritate me in the worst way?

you don't have a subject line, you don't state your name and affiliation,
you don't write in plain ASCII, you don't provide a full input you don't
follow advice that has been given _many_ times on this list.

start by reading (and following the advice at):

http://www.expita.com/nomime.html
http://www.catb.org/~esr/faqs/smart-questions.html

...and now for the real thing:

2008/5/24  <kdong_bj at sina.com>:
> Dear everyone,
>
> After wavefunction optimization, I attempt to run the cp dynamic using NOSE
> thermstat, but the output file gave the foliowing message,

> ................
>         RORTHO:DIFGAM= NaN                      ITER =           31
>>           30
>         MAXIMUM NUMBER OF ITERATIONS EXCEEDED
>        PROGRAM STOPS IN SUBROUTINE RORTOG|   [PROC=   0]
> ...............

most likely your time step is too large.
on what did you base your input parameters?
and particularly where did you get the target kinetic energy
for the electron thermostat.  please have a look at the discussion
with lukasz about how to first ensure adiabacity before starting
a production run.

CPMD is like most other software: garbage in => garbage out.

cheers,
    axel.
>
> How can I modify my input file?
>
> My input file is as follows and the number of atoms is 512.


>
> &CPMD
>   MOLECULAR DYNAMICS CP
>   RESTART WAVEFUNTION COORDINATES LATEST
>   1
>   STORE SC=40
>   1000
>   TRAJECTORY XYZ SAMPLE
>   5
>   TIMESTEP
>   10.0
>   MAXSTEP
>   2000
>   NOSE IONS MASSIVE
>     300.d0   3000.d0
>   NOSE ELECTRONS
>     2.d-4  15000.d0
>   CONVERGENCE ORBITALS
>     1.0E-06
>   EMASS
>   600.0
> &END
> &SYSTEM
>   ANGSTROM
>   SYMMETRY
>   1
>   CELL
>   16.8115  1.0  1.0  0  0  0
>   CUTOFF
>   60.0
> &END
> &DFT
>   NEWCODE
>   FUNCTIONAL BLYP
> &END
> &ATOMS
> ..........
>
>
>
>
>
>
>
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-- 
=======================================================================
Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu
 Center for Molecular Modeling -- University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.