<html><head></head><body><div style="color:#000; background-color:#fff; font-family:bookman old style, new york, times, serif;font-size:16px"><div id="yui_3_16_0_ym19_1_1489640450068_4133"><span></span></div><div class="qtdSeparateBR" id="yui_3_16_0_ym19_1_1489640450068_4151"><br><div id="yui_3_16_0_ym19_1_1489640450068_4185">Dear Ben</div><div id="yui_3_16_0_ym19_1_1489640450068_4186"><br id="yui_3_16_0_ym19_1_1489640450068_4187"></div><div id="yui_3_16_0_ym19_1_1489640450068_4188">Many thanks for the quick and useful information.</div><div id="yui_3_16_0_ym19_1_1489640450068_4189"><br id="yui_3_16_0_ym19_1_1489640450068_4190"></div><div id="yui_3_16_0_ym19_1_1489640450068_4191">I have one more question:</div><div id="yui_3_16_0_ym19_1_1489640450068_4191"><br></div><div id="yui_3_16_0_ym19_1_1489640450068_4192">It means that the UV-VIS spectra (ie. convoluted Gaussian fitted data of the one electron excitations) will be looks very similar from the GCC and IFORT compiled binaries (I guess). Isn’t it?</div><div id="yui_3_16_0_ym19_1_1489640450068_4193"><br id="yui_3_16_0_ym19_1_1489640450068_4194"></div><div id="yui_3_16_0_ym19_1_1489640450068_4195">However, I (and possibly, many others) would like to see DFTB is free from this artifact in future. </div><div id="yui_3_16_0_ym19_1_1489640450068_4196"><br id="yui_3_16_0_ym19_1_1489640450068_4197"></div><div id="yui_3_16_0_ym19_1_1489640450068_4198">One good sign is this: </div><div id="yui_3_16_0_ym19_1_1489640450068_4199"><br id="yui_3_16_0_ym19_1_1489640450068_4200"></div><div id="yui_3_16_0_ym19_1_1489640450068_4201">the ARPACK example files ie. test fortran files are consistent with gcc and ifort (I have tested even for the Windows OS w.r.t. Linux). So I think that some additional FCFLAGS or some other tricks (https://software.intel.com/en-us/forums/intel-visual-fortran-compiler-for-windows/topic/597810) will fix the problem (though I am not an expert for this!). </div><div id="yui_3_16_0_ym19_1_1489640450068_4202"><br id="yui_3_16_0_ym19_1_1489640450068_4203"></div><div id="yui_3_16_0_ym19_1_1489640450068_4204">Thanks in advance</div><div id="yui_3_16_0_ym19_1_1489640450068_4205"><br id="yui_3_16_0_ym19_1_1489640450068_4206"></div><div id="yui_3_16_0_ym19_1_1489640450068_4207">Krishna Mohan G P</div><div dir="ltr" id="yui_3_16_0_ym19_1_1489640450068_4208"><br id="yui_3_16_0_ym19_1_1489640450068_4209"></div></div><div class="yahoo_quoted" id="yui_3_16_0_ym19_1_1489640450068_4093" style="display: block;">  <div style="font-family: bookman old style, new york, times, serif; font-size: 16px;" id="yui_3_16_0_ym19_1_1489640450068_4092"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;" id="yui_3_16_0_ym19_1_1489640450068_4091"> <div dir="ltr" id="yui_3_16_0_ym19_1_1489640450068_4090"> <font size="2" face="Arial" id="yui_3_16_0_ym19_1_1489640450068_4094"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b> Ben Hourahine <benjamin.hourahine@strath.ac.uk><br> <b><span style="font-weight: bold;">To:</span></b> Krishna Mohan G.P. <gpkmohan@yahoo.com>; User list for DFTB+ related questions <dftb-plus-user@mailman.zfn.uni-bremen.de> <br> <b><span style="font-weight: bold;">Sent:</span></b> Wednesday, March 15, 2017 10:31 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [DFTB-Plus-User] TD-DFTB result differes in gcc vs ifort binaries<br> </font> </div> <div class="y_msg_container" id="yui_3_16_0_ym19_1_1489640450068_4213"><br><div id="yiv0419435290"><div id="yui_3_16_0_ym19_1_1489640450068_4212">
    <div id="yui_3_16_0_ym19_1_1489640450068_4211">Hello Krishna,</div>
    <div id="yui_3_16_0_ym19_1_1489640450068_4214">this an artefact of the degeneracy in the transitions. The total
      transition strengths agree between the different compilers:</div>
    <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4429">      7.772      
      0.0000000        5   ->     6        1.000       7.772    
      0.054<span id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4430" style="white-space:pre-wrap;">        </span>
      7.772       0.0000000        5   ->     6        1.000      
      7.772     0.712</div>
    <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4431">      7.772      
      0.0000000        5   ->     7        1.000       7.772    
      0.945<span id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4432" style="white-space:pre-wrap;">        </span>
      7.772       0.0000000        5   ->     7        1.000      
      7.772     0.287<br clear="none">
      Summed=><br clear="none">
            7.772       0.0000000        5   ->  6+7      
      1.000       7.772     0.999   7.772      0.0000000         5 
      ->  6+7       1.000       7.772     0.999</div>
    <div>The individual sub-transitions may be of different intensities
      (and may be between differently labelled sub levels) because its
      usually arbitrary how degenerate eigenvectors are chosen within
      their manifold. However, physical properties like total energies
      or total intensities are invariant to the particular specific
      implementation of eigensolver.<br clear="none">
    </div>
    Regards<br clear="none">
    <br clear="none">
    Ben<br clear="none">
    <br clear="none">
    <div class="yiv0419435290yqt8367461675" id="yiv0419435290yqt86507"><div class="yiv0419435290moz-cite-prefix">On 15/03/17 15:07, Krishna Mohan G.P.
      via DFTB-Plus-User wrote:<br clear="none">
    </div>
    <blockquote type="cite">
      </blockquote></div></div><div class="yiv0419435290yqt8367461675" id="yiv0419435290yqt22464"><div id="yui_3_16_0_ym19_1_1489640450068_4308"><div style="color:#000;background-color:#fff;font-family:bookman old style, new york, times, serif;font-size:16px;" id="yui_3_16_0_ym19_1_1489640450068_4307">
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4387"><br clear="none">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4390">Dear List</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4391"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4392">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4393">I was compiling
          the new dftb 1.3.1 version with GCC (5.4.1) and ifort (intel
          parallel_studio_xe_2016_update3).</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4394"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4395">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4396">Both the binarys
          are OK, but for the Time Dependent DFTB calculations, these
          binaries are NOT giving consistent result (it is also true for
          the 1.3.0 version):</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4397"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4398">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4399">For example, I
          ran NO example (as you can see in the autotest folder...), and
          both the ifort and gcc binaries give the SAME</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4400">values for the
          SCC, as:</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4401"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4402">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4403">>> Charges
          saved for restart in charges.bin</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4404"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4405">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4406"> Total Energy:  
                             -5.6213762107 H         -152.9654 eV</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4407"> Total Mermin
          free energy:          -5.6215518162 H         -152.9702 eV</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4408"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4409">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4410">But if you
          compare, TDDFTB files, say, EXC.DAT file, it differs!</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4411"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4412">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4413">gcc
          EXC.DAT------------------------------------------<span id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4414" style="white-space:pre-wrap;">                                        </span>ifort
          EXC.DAT --------------------------------------------</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4415"><span id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4416" style="white-space:pre-wrap;">                                                               </span></div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4417"><span id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4418" style="white-space:pre-wrap;">                                                               </span></div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4419">     w [eV]      
          Osc.Str.         Transition         Weight      KS [eV]  
           D<S*S><span id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4420" style="white-space:pre-wrap;">       </span>w
          [eV]       Osc.Str.         Transition         Weight      KS
          [eV]    D<S*S></div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4421"><span id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4422" style="white-space:pre-wrap;">                                                               </span> </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4423"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4424">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4425"><span id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4426" style="white-space:pre-wrap;">                                                               </span> </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4427">      7.478      
          0.0020987        3   ->     7        0.578       8.534    
          1.703<span id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4428" style="white-space:pre-wrap;">    </span>
          7.478       0.0020987        3   ->     6        0.486    
            8.534     1.703</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4429">      7.772      
          0.0000000        5   ->     6        1.000       7.772    
          0.054<span id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4430" style="white-space:pre-wrap;">    </span>
          7.772       0.0000000        5   ->     6        1.000    
            7.772     0.712</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4431">      7.772      
          0.0000000        5   ->     7        1.000       7.772    
          0.945<span id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4432" style="white-space:pre-wrap;">    </span>
          7.772       0.0000000        5   ->     7        1.000    
            7.772     0.287</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4433">      7.793      
          0.0000000        5   ->     6        0.838       7.793    
          0.999<span id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4434" style="white-space:pre-wrap;">    </span>
          7.793       0.0000000        5   ->     6        0.730    
            7.793     0.999</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4435">      7.793      
          0.0000000        5   ->     7        0.838       7.793    
          0.999<span id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4436" style="white-space:pre-wrap;">    </span>
          7.793       0.0000000        5   ->     7        0.730    
            7.793     0.999</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4437">      8.534      
          0.0000000        4   ->     7        0.987       8.534    
          0.999<span id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4438" style="white-space:pre-wrap;">    </span>
          8.534       0.0000000        4   ->     7        0.734    
            8.534     0.999</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4439">      8.534      
          0.0000000        4   ->     6        0.821       8.534    
          0.999<span id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4440" style="white-space:pre-wrap;">    </span>
          8.534       0.0000000        3   ->     7        0.690    
            8.534     0.999</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4441">      8.534      
          0.0000000        3   ->     6        0.996       8.534    
          0.999<span id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4442" style="white-space:pre-wrap;">    </span>
          8.534       0.0000000        3   ->     7        0.727    
            8.534     0.999</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4443">      8.636      
          0.0000000        3   ->     6        0.623       8.636    
          0.500<span id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4444" style="white-space:pre-wrap;">    </span>
          8.636       0.0000000        3   ->     6        0.922    
            8.636     0.963</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4445">      8.636      
          0.0000000        4   ->     6        0.990       8.636    
          0.005<span id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4446" style="white-space:pre-wrap;">    </span>
          8.636       0.0000000        4   ->     7        0.963    
            8.636     0.088</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4447">      8.636      
          0.0000000        3   ->     7        0.987       8.636    
          0.993<span id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4448" style="white-space:pre-wrap;">    </span>
          8.636       0.0000000        3   ->     6        0.749    
            8.636     0.447</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4449">     11.652      
          0.4997199        3   ->     6        0.600       8.636  
           -0.231<span id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4450" style="white-space:pre-wrap;">     </span>11.652
                0.4997199        3   ->     7        0.633      
          8.636    -0.231</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4451">     13.175      
          0.0000000        2   ->     7        0.807      13.175    
          0.999<span id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4452" style="white-space:pre-wrap;">    </span>13.175
                0.0000000        2   ->     7        0.992    
           13.175     0.999</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4453">     13.175      
          0.0000000        2   ->     6        0.807      13.175    
          0.999<span id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4454" style="white-space:pre-wrap;">    </span>13.175
                0.0000000        2   ->     6        0.992    
           13.175     0.999</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4455">     13.244      
          0.0000000        2   ->     6        0.973      13.244    
          0.046<span id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4456" style="white-space:pre-wrap;">    </span>13.244
                0.0000000        2   ->     6        0.884    
           13.244     0.995</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4457">     13.244      
          0.0000000        2   ->     7        0.973      13.244    
          0.953<span id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4458" style="white-space:pre-wrap;">    </span>13.244
                0.0000000        2   ->     7        0.884    
           13.244     0.004</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4459">     24.369      
          0.0000000        1   ->     7        1.000      24.369    
          0.999<span id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4460" style="white-space:pre-wrap;">    </span>24.369
                0.0000000        1   ->     6        1.000    
           24.369     0.999</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4461">     24.369      
          0.0000000        1   ->     6        1.000      24.369    
          0.999<span id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4462" style="white-space:pre-wrap;">    </span>24.369
                0.0000000        1   ->     7        1.000    
           24.369     0.999</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4463"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4464">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4465">For brevity I am
          NOT showing a full comparison of other files (see below for
          the attachement for SPX and TRA files generated by gcc and
          ifort binaries).</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4466"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4467">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4468">I suspect that it
          is because of ARPACK libraries. </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4469">In both cases I
          compiled ARPACK source (ofcourse with Patch for updating )
          with  GCC and IFORT (using default settings).</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4470"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4471">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4472">My Linux is SuSE
          13.2 32 bit; and for GCC version of binary I use SuSE's
          <lapack , atlas , f77blas , cblas , atlas > static
          libraries, and for IFORT version I use, </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4473">libmkl_intel.a
          libmkl_intel_thread.a libmkl_core.a apart from the ARPACK .a
          file compiled by the ifort/gcc.</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4474"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4475">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4476">My Final make
          shows:</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4477"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4478">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4479">gfortran -fopenmp
          -o dftb+ dftb+.o shift.o accuracy.o common_types.o allocate.o
          geoopt.o conjgrad.o linmin.o constants.o diis.o diis_mixer.o
          lapackroutines.o lapack.o message.o stepdesc.o mainio.o
          sparse2dense.o memman.o periodic.o sort.o bisection.o
          linkedlist.o simple_algebra.o blasroutines.o blas.o fifo.o
          fileid.o charmanip.o linresp.o nonscc.o sk.o slako_cont.o
          slako_eq_grid.o interpolation.o scc.o coulomb.o
          error_function.o extcharge.o charge_constraints.o
          short_gamma.o linresp_grad.o qm.o taggedout.o linresp_common.o
          arpack.o eigensolver.o initprogram.o stressTensor.o rep_cont.o
          rep_poly.o rep_spline.o dummy_thermostat.o md_common.o
          ranlux.o dispersions.o disp_uff_data.o disp_slaterkirkwood.o
          disp_common.o dispersion_iface.o disp_uff.o disp_dftd3.o
          dftd3.o orbital_equiv.o nhc_thermostat.o energies.o
          temp_profile.o simple_mixer.o numericalDerivs.o thirdorder.o
          charges.o thermostat.o berendsen_thermostat.o
          andersen_thermostat.o spin.o broyden_mixer.o md_integrator.o
          velocity_verlet.o inputdata_.o ipisocket.o fsockets.o logger.o
          optarg.o xlbomd.o ext_lagrangian.o type_geometry.o etemp.o
          hermite.o fact.o intrinsicpr.o mixer_adt.o anderson_mixer.o
          scc_init.o dftb_pls_u.o populations.o constraints.o
          angmomentum.o potentials.o formatout.o xmlf90.o eigenvects.o
          parser.o stringlist.o hsdutils2.o hsdparser.o xmlutils.o
          hsdutils.o tokenreader.o unitconversion.o general_list.o
          oldcompat.o wrapped_pointers.o type_geometry_hsd.o
          old_sk_data.o densitymatrix.o pipekmezey.o repulsive.o
          spinorbit.o forces.o  -L./_dir_extlib_xmlf90 -lxmlf90
           -L./_dir_extlib_fsockets -lfsockets  -L/usr/lib -llapack
          -L/usr/lib/atlas -lf77blas -lcblas -latlas
          libarpack_lingcc5.4.1.a  -L./_dir_extlib_dftd3 -ldftd3 -lgomp</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4480"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4481">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4482"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4483">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4484">[NOTE:
          lapack/blas/atlas is supplied by SUSE]</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4485"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4486">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4487">********************************************************************************</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4488"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4489">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4490"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4491">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4492">ifort -static -o
          dftb+ dftb+.o shift.o accuracy.o common_types.o allocate.o
          geoopt.o conjgrad.o linmin.o constants.o diis.o diis_mixer.o
          lapackroutines.o lapack.o message.o stepdesc.o mainio.o
          sparse2dense.o memman.o periodic.o sort.o bisection.o
          linkedlist.o simple_algebra.o blasroutines.o blas.o fifo.o
          fileid.o charmanip.o linresp.o nonscc.o sk.o slako_cont.o
          slako_eq_grid.o interpolation.o scc.o coulomb.o
          error_function.o extcharge.o charge_constraints.o
          short_gamma.o linresp_grad.o qm.o taggedout.o linresp_common.o
          arpack.o eigensolver.o initprogram.o stressTensor.o rep_cont.o
          rep_poly.o rep_spline.o dummy_thermostat.o md_common.o
          ranlux.o dispersions.o disp_uff_data.o disp_slaterkirkwood.o
          disp_common.o dispersion_iface.o disp_uff.o disp_dftd3.o
          dftd3.o orbital_equiv.o nhc_thermostat.o energies.o
          temp_profile.o simple_mixer.o numericalDerivs.o thirdorder.o
          charges.o thermostat.o berendsen_thermostat.o
          andersen_thermostat.o spin.o broyden_mixer.o md_integrator.o
          velocity_verlet.o inputdata_.o ipisocket.o fsockets.o logger.o
          optarg.o xlbomd.o ext_lagrangian.o type_geometry.o etemp.o
          hermite.o fact.o intrinsicpr.o mixer_adt.o anderson_mixer.o
          scc_init.o dftb_pls_u.o populations.o constraints.o
          angmomentum.o potentials.o formatout.o xmlf90.o eigenvects.o
          parser.o stringlist.o hsdutils2.o hsdparser.o xmlutils.o
          hsdutils.o tokenreader.o unitconversion.o general_list.o
          oldcompat.o wrapped_pointers.o type_geometry_hsd.o
          old_sk_data.o densitymatrix.o pipekmezey.o repulsive.o
          spinorbit.o forces.o  -L./_dir_extlib_xmlf90 -lxmlf90
           -L./_dir_extlib_fsockets -lfsockets  
 -L/home/krishnamohan/intel/compilers_and_libraries_2016.3.210/linux/mkl/lib/ia32_lin
          -Wl,--start-group -lmkl_intel -lmkl_intel_thread -lmkl_core
          -Wl,--end-group  libarpack_linifort16.a  -L./_dir_extlib_dftd3
          -ldftd3 -liomp5</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4493"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4494">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4495">Also using
          ARPACK's example(TEST) Fortran files, I checked both of my GCC
          and IFORT ARPACK libraries and it give SAME result as one can
          expected!</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4496"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4497">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4498">So I really
          wonder what is really happening inside the dftb's TD-DFTB part
          ?</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4499"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4500">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4501">I really think
          that it is not the case of 32 bit machine or using SuSE's
          default ATLAS/BLAS libraries.</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4502"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4503">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4504">If someone can
          give an information it will be very useful.</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4505"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4506">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4507">With thanks in
          advance</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4508"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4509">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4510">Dr. Krishna Mohan
          G P</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4511"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4512">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4513">________________________________________________________________________________</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4514"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4515">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4516">dftb_in.hsd,
          gccEXC, gccSPX, gccTRA are saved in:</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4517"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4518">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4519"><a rel="nofollow" shape="rect" class="yiv0419435290moz-txt-link-freetext" target="_blank" href="https://drive.google.com/file/d/0Bxq8JRPh0W1UZlVjNm5tRkU3U00/view?usp=sharing">https://drive.google.com/file/d/0Bxq8JRPh0W1UZlVjNm5tRkU3U00/view?usp=sharing</a></div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4520"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4521">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4522"><a rel="nofollow" shape="rect" class="yiv0419435290moz-txt-link-freetext" target="_blank" href="https://drive.google.com/file/d/0Bxq8JRPh0W1UVHZQa1FCM0dMSDQ/view?usp=sharing">https://drive.google.com/file/d/0Bxq8JRPh0W1UVHZQa1FCM0dMSDQ/view?usp=sharing</a></div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4523"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4524">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4525"><a rel="nofollow" shape="rect" class="yiv0419435290moz-txt-link-freetext" target="_blank" href="https://drive.google.com/file/d/0Bxq8JRPh0W1UVUtfZHRnMkJsZTQ/view?usp=sharing">https://drive.google.com/file/d/0Bxq8JRPh0W1UVUtfZHRnMkJsZTQ/view?usp=sharing</a></div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4526"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4527">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4528"><a rel="nofollow" shape="rect" class="yiv0419435290moz-txt-link-freetext" target="_blank" href="https://drive.google.com/file/d/0Bxq8JRPh0W1UMmRVclViN0JLTDg/view?usp=sharing">https://drive.google.com/file/d/0Bxq8JRPh0W1UMmRVclViN0JLTDg/view?usp=sharing</a></div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4529"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4530">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4531">Also, the
          ifortEXC, ifortSPX and ifort TRA are saved in:</div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4532"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4533">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4534"><a rel="nofollow" shape="rect" class="yiv0419435290moz-txt-link-freetext" target="_blank" href="https://drive.google.com/file/d/0Bxq8JRPh0W1UOEl2YUR2ZUxGWnc/view?usp=sharing">https://drive.google.com/file/d/0Bxq8JRPh0W1UOEl2YUR2ZUxGWnc/view?usp=sharing</a></div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4535"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4536">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4537"><a rel="nofollow" shape="rect" class="yiv0419435290moz-txt-link-freetext" target="_blank" href="https://drive.google.com/file/d/0Bxq8JRPh0W1UNWZFR2x3LU5IYWs/view?usp=sharing">https://drive.google.com/file/d/0Bxq8JRPh0W1UNWZFR2x3LU5IYWs/view?usp=sharing</a></div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4538"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4539">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4540"><a rel="nofollow" shape="rect" class="yiv0419435290moz-txt-link-freetext" target="_blank" href="https://drive.google.com/file/d/0Bxq8JRPh0W1UN2VJblVPR0g5UFE/view?usp=sharing">https://drive.google.com/file/d/0Bxq8JRPh0W1UN2VJblVPR0g5UFE/view?usp=sharing</a></div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4541"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4542">
        </div>
        <div id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4543">_______________________________________________________________</div>
        <div dir="ltr" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4544"><br clear="none" id="yiv0419435290yui_3_16_0_ym19_1_1489587931131_4545">
        </div>
      </div>
      <br clear="none">
      <fieldset class="yiv0419435290mimeAttachmentHeader"></fieldset>
      <br clear="none">
      <pre>_______________________________________________
DFTB-Plus-User mailing list
<a rel="nofollow" shape="rect" class="yiv0419435290moz-txt-link-abbreviated" ymailto="mailto:DFTB-Plus-User@mailman.zfn.uni-bremen.de" target="_blank" href="mailto:DFTB-Plus-User@mailman.zfn.uni-bremen.de">DFTB-Plus-User@mailman.zfn.uni-bremen.de</a>
<a rel="nofollow" shape="rect" class="yiv0419435290moz-txt-link-freetext" target="_blank" href="https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user">https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user</a></pre>
    
    <br clear="none">
    <pre class="yiv0419435290moz-signature">-- 
      Dr. B. Hourahine, SUPA, Department of Physics,
    University of Strathclyde, John Anderson Building,
            107 Rottenrow, Glasgow G4 0NG, UK.
    +44 141 548 2325, <a rel="nofollow" shape="rect" class="yiv0419435290moz-txt-link-abbreviated" ymailto="mailto:benjamin.hourahine@strath.ac.uk" target="_blank" href="mailto:benjamin.hourahine@strath.ac.uk">benjamin.hourahine@strath.ac.uk</a>

2013/4 THE Awards Entrepreneurial University of the Year
      2012/13 THE Awards UK University of the Year

   The University of Strathclyde is a charitable body,
        registered in Scotland, number SC015263</pre>
  </div></div></div><br><br></div> </div> </div>  </div></div></body></html>