[DFTB-Plus-User] Fwd: Regarding MD Run.

[Bálint Aradi]

-------- Original Message --------
Subject: Regarding MD Run.
Date: Wed, 29 Sep 2010 05:55:42 -0700 (PDT)
From: Debasis Koley <debak_mpi at yahoo.com>
To: dftb-plus-user-owner at dftb-plus.info

Dear All,

I have recently started a MD calculation in DFTB+ but there are certain
numbers which I can't apprehend.
In my input file I have specified the MD time step of 0.48 fs and the
temperature as 2500 K, however, the
program processing file reads:
Starting initialization...
--------------------------------------------------------------------------------
Mode:                        MD without scaling of velocities
                             (a.k.a. NVE ensemble)
Self consistent charges:     No
Spin polarisation:           No
Nr. of up electrons:           420.000000
Nr. of down electrons:         420.000000
Periodic boundaries:         No
Diagonalizer:                Standard
Electronic temperature:        0.158341E-01
Time step:                     0.198439E+02 (????)
Temperature:                   0.791704E-02 (????)
----------------------------------------------------------------------
Why are those numbers (shown in (????)) different from my input
description, shown below:
--------------------------------------------------------------------------
Driver = VelocityVerlet {
  Steps = 300
  TimeStep [Femtosecond] = 0.48
  Thermostat = None {
    InitialTemperature [Kelvin] = 2500.00
  }
---------------------------------------------------------------------------

Am I missing something.

Regards

Debasis






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