<div dir="ltr"><div><span style="font-size:12.8px">Dear </span><span style="font-size:12.8px;font-weight:bold;white-space:nowrap">Paolo Giannozzi</span></div><div><br></div><div>The input file, I have shown here only last few coordinates for comparison.</div><div><br></div><div>&CONTROL</div><div>! .control.settings.</div><div>prefix = 'pwneb',</div><div>pseudo_dir = '/home/ndin/PP',</div><div><br></div><div>! .<a href="http://control.io">control.io</a>.</div><div>verbosity = 'low',</div><div>disk_io = 'low',</div><div>wf_collect = .false.,</div><div>outdir = './tmp/',</div><div><br></div><div>! .control.ion_relax.</div><div>etot_conv_thr = 0.0001,</div><div>forc_conv_thr = 0.001,</div><div>nstep = 200,</div><div>tprnfor = .true.,</div><div>tstress = .false.,</div><div>/</div><div><br></div><div>&SYSTEM</div><div>! .system.structure.</div><div>a = 1.0,</div><div>ibrav = 0,</div><div>nat = 56,</div><div>ntyp = 5,</div><div><br></div><div>! .system.ecut.</div><div>ecutwfc = 50,</div><div>ecutrho = 300,</div><div><br></div><div>! .system.occupations.</div><div>degauss = 0.007,</div><div>smearing = 'fd',</div><div>occupations = 'smearing',</div><div><br></div><div>! .system.spin_pol.</div><div>nspin = 2,</div><div>! .system.starting_magnetization.</div><div>starting_magnetization(1) = 0.0 ,</div><div>starting_magnetization(2) = 0.0 ,</div><div>starting_magnetization(3) = 0.0 ,</div><div>starting_magnetization(4) = 0.5 ,</div><div>starting_magnetization(5) = 0.0 ,</div><div>/</div><div><br></div><div>&ELECTRONS</div><div>! .electrons.</div><div>diagonalization = 'david',</div><div>mixing_mode = 'plain',</div><div>electron_maxstep = 300,</div><div>mixing_beta = 0.7,</div><div>conv_thr = 1e-06,</div><div>/</div><div><br></div><div>&IONS</div><div>! .ions.</div><div>pot_extrapolation = 'atomic',</div><div>wfc_extrapolation = 'none',</div><div>ion_dynamics = 'bfgs',</div><div>/</div><div><br></div><div>ATOMIC_SPECIES</div><div> C 12.0110 C.pbe-n-kjpaw_psl.1.0.0.UPF</div><div> H 1.0079 H.pbe-kjpaw_psl.1.0.0.UPF</div><div> N 14.0070 N.pbe-n-kjpaw_psl.1.0.0.UPF</div><div> Mo 95.9500 Mo.pbe-spn-rrkjus_psl.1.0.0.UPF</div><div> O 15.9990 O.pbe-n-kjpaw_psl.1.0.0.UPF</div><div><br></div><div>ATOMIC_POSITIONS crystal </div><div> N 0.95485020750000 0.56357849666667 0.49624390333334 1 1 1</div><div> N 0.20503544416667 0.60630526600000 0.50618120133333 1 1 1</div><div> N 0.79510299916667 0.39320398866667 0.49454676300000 1 1 1</div><div> N 0.90059305466666 0.50404797983333 0.49540709750000 1 1 1</div><div> Mo 0.25000197816666 0.50000281250000 0.50385069500000 1 1 1</div><div> Mo 0.75000097116666 0.49999966450000 0.49496505900000 1 1 1</div><div> O 0.27857126900000 0.52379958000000 0.78735826900000 1 1 1</div><div> O 0.21917709500000 0.47518250400000 0.78830996200000 1 1 1</div><div>CELL_PARAMETERS</div><div> 13.96747600000000 0.00000000000000 0.00000000000000</div><div> 0.00000000000000 19.29957382133830 0.00000000000000</div><div> 0.00000000000000 0.00000000000000 15.00000000000000</div><div><br></div><div>K_POINTS automatic</div><div> 3 1 1 0 0 0</div><div><br></div><div><br></div><div>The out put reads like this</div><div><br></div><div><div><br></div><div> coordinates at iteration 0</div><div><br></div><div><br></div><div>ATOMIC_POSITIONS (crystal)</div><div>N 0.957544089 0.564108314 0.491040077</div><div>N 0.206819548 0.605649544 0.515574286</div><div>N 0.796628928 0.393825710 0.491616776</div><div>N 0.902045066 0.504897968 0.488557042</div><div>Mo 0.249999821 0.500000792 0.503850698</div><div>Mo 0.749998615 0.499998178 0.494965059</div><div>O 0.278571269 0.523799580 0.690302740</div><div>O 0.219177095 0.475182504 0.690540490</div><div><br></div><div><br></div><div><br></div><div> Info: using nr1, nr2, nr3 values from input</div><div><br></div><div> Info: using nr1s, nr2s, nr3s values from input</div><div> </div><div> Parallelization info</div><div> --------------------</div><div> sticks: dense smooth PW G-vecs: dense smooth PW</div><div> Min 89 59 15 9347 5072 655</div><div> Max 90 60 16 9360 5110 662</div><div> Sum 22973 15343 3923 2394473 1303361 168491</div></div><div><br></div><div><br></div><div>Thank you in advance for your help.</div><div><br></div><div>Naseem</div></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">Naseem Ud Din<br>Graduate Student<br>University of Central Florida<br>Orlando USA<br>Cell # +1-407-683-3016</div></div></div>
<br><div class="gmail_quote">On Mon, Jun 27, 2016 at 1:34 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Please support your claim with some data, such as e.g. input and output files<br>
<br>
Paolo<br>
<div><div class="h5"><br>
On Mon, Jun 27, 2016 at 6:32 PM, naseem <<a href="mailto:naseem91@gmail.com">naseem91@gmail.com</a>> wrote:<br>
> Dear All<br>
><br>
> I am trying to calculate reaction barrier using neb. The program doesn't<br>
> read the coordinates correctly for intermediate image. It reads correctly<br>
> the coordinates of initial and final image.<br>
><br>
> Any help is really appreciated.<br>
><br>
> thanks<br>
><br>
> Naseem Ud Din<br>
> Graduate Student<br>
> University of Central Florida<br>
> Orlando USA<br>
> Cell # <a href="tel:%2B1-407-683-3016" value="+14076833016">+1-407-683-3016</a><br>
><br>
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<span class="HOEnZb"><font color="#888888"><br>
<br>
<br>
--<br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222">+39-0432-558222</a><br>
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</font></span></blockquote></div><br></div>