[DFTB-Plus-User] DFTB+ stalled when outputing "Geometry converged"

[Benjamin Hourahine]

Hello Zhenhao,

the forces are reported as

 Maximal force component:                0.000080

which is smaller than the default criteria (0.0001) for stopping the conjugate
gradient, hence  the code stops cleanly (this is not an error for DFTB+).

Is whatever high through-put code you are driving DFTB+ with able to cope
with the code not changing the structure/taking 0 steps? The problem seems
to be outside of DFTB+, what happens if you take the dftb_in.hsd file
and just run
dftb+
so no pipes, redirections etc. - does this locking of the terminal still happen?

Regards

Ben


________________________________________
From: dftb-plus-user-bounces at dftb-plus.info [dftb-plus-user-bounces at dftb-plus.info] On Behalf Of xuB.O.A [dirkbaoge at hotmail.com]
Sent: 02 April 2010 05:10
To: dftb-plus-user at dftb-plus.info
Subject: [DFTB-Plus-User] DFTB+ stalled when outputing "Geometry converged"

Dear all dftb+ users

The following screen priinting puzzles me. When i put the input file into calculation with
Cg-method and a maxstep of 100. The error that dftb+ ceased at Step 0 after printing "Geometry converged" occasionally
occurs in the calculation.And i have to press Ctrl+C to quit to the console For i use the executable binary file of DFTB+ into a high throughput calculation. The error of this kind can not be affordable. So i would be very grateful if you could help me.

Thx for the attetion.

best,

Zhenhao XU
Department of Bioinformatics and Biostatistics
School of Life Sciences and Biotechnology
Shanghai Jiao Tong University
D26-626, 800 Dongchuan Road, Minhang District Shanghai, 200240, China

THE FOLLOWING ||
#################################################
#################################################



********************************************************************************
** Parsing and initializing
********************************************************************************
Interpreting input file 'dftb_in.hsd'
--------------------------------------------------------------------------------

Processed input in HSD format written to 'dftb_pin.hsd'
Starting initialization...
--------------------------------------------------------------------------------
Mode:                        Conjugate gradient relaxation
Self consistent charges:     Yes
SCC-tolerance:                 0.100000E-04
Max. scc iterations:                   1000
Spin polarisation:           No
Nr. of up electrons:            22.000000
Nr. of down electrons:          22.000000
Periodic boundaries:         No
Diagonalizer:                Divide and Conquer
Mixer:                       Broyden mixer
Mixing parameter:                  0.200000
Maximal SCC-cycles:                    1000
Nr. of chrg. vec. in memory:           1000
Nr. of moved atoms:                      16
Max. nr. of geometry steps:             100
Force tolerance:               0.100000E-03
Electronic temperature:        0.100000E-07
Initial charges:             Set automatically (system chrg:   0.000E+00)
Maximal angular momentum:     H: S
                              C: P
                              N: P
                              O: P
Extra options:
--------------------------------------------------------------------------------

********************************************************************************
** Geometry step:    0
********************************************************************************
  iSCC Total electronic   Diff electronic      SCC error
    1   -0.21434898E+02    0.00000000E+00    0.85716245E+00
    2   -0.21448610E+02   -0.13712726E-01    0.60824784E+00
    3   -0.21461195E+02   -0.12584473E-01    0.10439413E+00
    4   -0.21461568E+02   -0.37337498E-03    0.11373321E+00
    5   -0.21462393E+02   -0.82500376E-03    0.93569313E-02
    6   -0.21462396E+02   -0.23869973E-05    0.16106532E-02
    7   -0.21462396E+02   -0.61885920E-07    0.10527619E-02
    8   -0.21462396E+02   -0.84325592E-07    0.71834069E-04
    9   -0.21462396E+02   -0.49381299E-09    0.29656133E-04
   10   -0.21462396E+02   -0.10911450E-09    0.51523304E-05
>> Charges saved for restart in charges.bin

 Total Energy:                         -20.898696
 Total Mermin free energy:             -20.898696
 Maximal force component:                0.000080

 Geometry converged

^C

[root at localhost ~]

##################################################





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