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Dear all dftb+ users<BR>
<BR>
The following screen priinting puzzles me. When i put the input file into calculation with<BR>
Cg-method and a maxstep of 100. The error that dftb+ ceased at Step 0 after printing "Geometry converged" occasionally<BR>
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.<BR>
<BR>
Thx for the attetion.<BR>
<BR>
best,<BR>
<BR>
<FONT face="Arial Black">Zhenhao XU<BR></FONT><FONT face="Arial Black" size=2>Department of Bioinformatics and Biostatistics<BR>School of Life Sciences and Biotechnology<BR>Shanghai Jiao Tong University<BR>D26-626, 800 Dongchuan Road, Minhang District Shanghai, 200240, China</FONT><BR>
<FONT face="Arial Black"></FONT> <BR>
<FONT face="Arial Black">THE FOLLOWING ||</FONT><BR>
#################################################<BR>
#################################################<BR>
<BR>
<BR> <BR>
********************************************************************************<BR>** Parsing and initializing<BR>********************************************************************************<BR>
Interpreting input file 'dftb_in.hsd'<BR>--------------------------------------------------------------------------------<BR>
<BR>Processed input in HSD format written to 'dftb_pin.hsd'<BR>
Starting initialization...<BR>--------------------------------------------------------------------------------<BR>Mode: Conjugate gradient relaxation<BR>Self consistent charges: Yes<BR>SCC-tolerance: 0.100000E-04<BR>Max. scc iterations: 1000<BR>Spin polarisation: No<BR>Nr. of up electrons: 22.000000<BR>Nr. of down electrons: 22.000000<BR>Periodic boundaries: No<BR>Diagonalizer: Divide and Conquer<BR>Mixer: Broyden mixer<BR>Mixing parameter: 0.200000<BR>Maximal SCC-cycles: 1000<BR>Nr. of chrg. vec. in memory: 1000<BR>Nr. of moved atoms: 16<BR>Max. nr. of geometry steps: 100<BR>Force tolerance: 0.100000E-03<BR>Electronic temperature: 0.100000E-07<BR>Initial charges: Set automatically (system chrg: 0.000E+00)<BR>Maximal angular momentum: H: S<BR> C: P<BR> N: P<BR> O: P<BR>Extra options:<BR>--------------------------------------------------------------------------------<BR> <BR>
********************************************************************************<BR>** Geometry step: 0<BR>********************************************************************************<BR>
iSCC Total electronic Diff electronic SCC error <BR> 1 -0.21434898E+02 0.00000000E+00 0.85716245E+00<BR> 2 -0.21448610E+02 -0.13712726E-01 0.60824784E+00<BR> 3 -0.21461195E+02 -0.12584473E-01 0.10439413E+00<BR> 4 -0.21461568E+02 -0.37337498E-03 0.11373321E+00<BR> 5 -0.21462393E+02 -0.82500376E-03 0.93569313E-02<BR> 6 -0.21462396E+02 -0.23869973E-05 0.16106532E-02<BR> 7 -0.21462396E+02 -0.61885920E-07 0.10527619E-02<BR> 8 -0.21462396E+02 -0.84325592E-07 0.71834069E-04<BR> 9 -0.21462396E+02 -0.49381299E-09 0.29656133E-04<BR> 10 -0.21462396E+02 -0.10911450E-09 0.51523304E-05<BR>>> Charges saved for restart in charges.bin<BR> <BR> Total Energy: -20.898696<BR> Total Mermin free energy: -20.898696<BR> Maximal force component: 0.000080<BR> <BR> Geometry converged<BR>
<BR>
^C<BR>
<BR>
[root@localhost ~]<BR>
<BR>
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