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

[xuB.O.A]

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 ||

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

 


 

********************************************************************************
** 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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