<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body dir="auto"><div><div style="direction:ltr">Dr.Nicola,</div><div style="direction:ltr">I appreciate your fast reply. I double checked the units and they seemed fine to me. Also, 1/0.529177 does not give exactly <span style="background-color:rgba(255,255,255,0)">1.88808383092209. It should be </span>1.889726877774355. Is there any other possible reason? I look forward to hearing from any one who can help. Thanks in advance.</div><div style="direction:ltr"><br></div><div style="direction:ltr"><blockquote type="cite"><blockquote type="cite"><font color="#000000"><span style="background-color:rgba(255,255,255,0)">Zeina Al-Dolami<br></span></font></blockquote><blockquote type="cite"><font color="#000000"><span style="background-color:rgba(255,255,255,0)">PhD Candidate<br></span></font></blockquote><blockquote type="cite"><font color="#000000"><span style="background-color:rgba(255,255,255,0)">Microelectronics and Photonics Graduate Program<br></span></font></blockquote><blockquote type="cite"><font color="#000000"><span style="background-color:rgba(255,255,255,0)">University of Arkansas<br></span></font></blockquote><blockquote type="cite"><font color="#000000"><span style="background-color:rgba(255,255,255,0)">Fayetteville, AR 72701<br></span></font></blockquote><blockquote type="cite"><font color="#000000"><span style="background-color:rgba(255,255,255,0)">Office: PHYS 244<br></span></font></blockquote><blockquote type="cite"><font color="#000000"><span style="background-color:rgba(255,255,255,0)">Email: <a href="mailto:zaldolam@email.uark.edu">zaldolam@email.uark.edu</a></span></font></blockquote></blockquote></div><div style="direction:ltr"><br></div><br>Sent from my iPhone</div><div><div style="direction:rtl"><br></div>On Mar 10, 2015, at 5:25 PM, Nicola Marzari <<a href="mailto:nicola.marzari@epfl.ch">nicola.marzari@epfl.ch</a>> wrote:<br><br></div><blockquote type="cite"><div><span></span><br><span></span><br><span>quick one - 1.88808383092209 seems like 1/0.529177 - so there must be a mess up</span><br><span>somewhere between the angstrom and bohr conversion? a b and c are meant to be</span><br><span>in angstrom, but maybe you could double check.</span><br><span></span><br><span>(BTW - I noted that both qe and wannier90 use as defaults CODATA 2006).</span><br><span></span><br><span> nicola</span><br><span></span><br><span></span><br><span>On 10/03/2015 23:02, Zeina Al-Dolami wrote:</span><br><blockquote type="cite"><span>Dear Wannier's owners and developers,</span><br></blockquote><blockquote type="cite"><span>I posted my question more than a month ago. It was realted to running</span><br></blockquote><blockquote type="cite"><span>the code pw2wannier90.x for my system that is 4 carbon atom. Below was</span><br></blockquote><blockquote type="cite"><span>the error message:</span><br></blockquote><blockquote type="cite"><span> -----------------</span><br></blockquote><blockquote type="cite"><span> *** Reading nnkp</span><br></blockquote><blockquote type="cite"><span> -----------------</span><br></blockquote><blockquote type="cite"><span></span><br></blockquote><blockquote type="cite"><span> Checking info from wannier.nnkp file</span><br></blockquote><blockquote type="cite"><span></span><br></blockquote><blockquote type="cite"><span> Something wrong!</span><br></blockquote><blockquote type="cite"><span> rlatt(i,j) = 1.88808383092209 at(i,j)= 1.00000000000000</span><br></blockquote><blockquote type="cite"><span></span><br></blockquote><blockquote type="cite"><span></span><br></blockquote><blockquote type="cite"><span>At that time, Dr.Giovanni answered me by posting two links related to</span><br></blockquote><blockquote type="cite"><span>the same question. He also mentioned that my cell in .win file is</span><br></blockquote><blockquote type="cite"><span>different from that in nscf calculation. I checked all the possibilities</span><br></blockquote><blockquote type="cite"><span>that were suggested to generate such error. However, I have kept getting</span><br></blockquote><blockquote type="cite"><span>the same error message. Below is my input file for nscf calculation and</span><br></blockquote><blockquote type="cite"><span>.win file. Would you please help me with it? I am totally lost and new</span><br></blockquote><blockquote type="cite"><span>to this area. Any comment or feedback is greatly appreciated. Thanks in</span><br></blockquote><blockquote type="cite"><span>advance</span><br></blockquote><blockquote type="cite"><span></span><br></blockquote><blockquote type="cite"><span></span><br></blockquote><blockquote type="cite"><span>*nscf file *</span><br></blockquote><blockquote type="cite"><span>&CONTROL</span><br></blockquote><blockquote type="cite"><span> calculation = 'nscf',</span><br></blockquote><blockquote type="cite"><span> verbosity = 'high',</span><br></blockquote><blockquote type="cite"><span> pseudo_dir = '/share/apps/espresso/espresso-5.1/wannier90-1.2/pseudo/',</span><br></blockquote><blockquote type="cite"><span> outdir = './',</span><br></blockquote><blockquote type="cite"><span> prefix = '4clinear',</span><br></blockquote><blockquote type="cite"><span> tstress = .false.,</span><br></blockquote><blockquote type="cite"><span> tprnfor = .true.,</span><br></blockquote><blockquote type="cite"><span>/</span><br></blockquote><blockquote type="cite"><span>&SYSTEM</span><br></blockquote><blockquote type="cite"><span> ibrav = 1,</span><br></blockquote><blockquote type="cite"><span> a = 5.296375,</span><br></blockquote><blockquote type="cite"><span> b = 10.000,</span><br></blockquote><blockquote type="cite"><span> c = 10.000,</span><br></blockquote><blockquote type="cite"><span> cosbc = 0.,</span><br></blockquote><blockquote type="cite"><span> cosac = 0.,</span><br></blockquote><blockquote type="cite"><span> cosab = 0.,</span><br></blockquote><blockquote type="cite"><span> nat = 4,</span><br></blockquote><blockquote type="cite"><span> ntyp = 1,</span><br></blockquote><blockquote type="cite"><span> ecutwfc = 30.,</span><br></blockquote><blockquote type="cite"><span> ecutrho = 240.,</span><br></blockquote><blockquote type="cite"><span> nbnd = 8,</span><br></blockquote><blockquote type="cite"><span> occupations = 'smearing',</span><br></blockquote><blockquote type="cite"><span> smearing = 'cold',</span><br></blockquote><blockquote type="cite"><span> degauss = 0.03,</span><br></blockquote><blockquote type="cite"><span> nspin = 1,</span><br></blockquote><blockquote type="cite"><span>/</span><br></blockquote><blockquote type="cite"><span>&ELECTRONS</span><br></blockquote><blockquote type="cite"><span> mixing_beta = 0.4,</span><br></blockquote><blockquote type="cite"><span> diago_full_acc = .t.,</span><br></blockquote><blockquote type="cite"><span> diagonalization = 'cg',</span><br></blockquote><blockquote type="cite"><span> conv_thr = 1.D-10,</span><br></blockquote><blockquote type="cite"><span>/</span><br></blockquote><blockquote type="cite"><span>ATOMIC_SPECIES</span><br></blockquote><blockquote type="cite"><span>C 12.0107 C.pbe-rrkjus.UPF</span><br></blockquote><blockquote type="cite"><span>ATOMIC_POSITIONS {angstrom}</span><br></blockquote><blockquote type="cite"><span>C 0.018367612 0.000000000 0.000000000</span><br></blockquote><blockquote type="cite"><span>C 1.469108353 0.000000000 0.000000000</span><br></blockquote><blockquote type="cite"><span>C 2.666542920 0.000000000 0.000000000</span><br></blockquote><blockquote type="cite"><span>C 4.117280996 0.000000000 0.000000000</span><br></blockquote><blockquote type="cite"><span>K_POINTS {crystal}</span><br></blockquote><blockquote type="cite"><span>6</span><br></blockquote><blockquote type="cite"><span>0.00000000 0.00000000 0.00000000 1.00000000</span><br></blockquote><blockquote type="cite"><span>0.16666667 0.00000000 0.00000000 1.00000000</span><br></blockquote><blockquote type="cite"><span>0.33333333 0.00000000 0.00000000 1.00000000</span><br></blockquote><blockquote type="cite"><span>0.50000000 0.00000000 0.00000000 1.00000000</span><br></blockquote><blockquote type="cite"><span>0.66666667 0.00000000 0.00000000 1.00000000</span><br></blockquote><blockquote type="cite"><span>0.83333333 0.00000000 0.00000000 1.00000000</span><br></blockquote><blockquote type="cite"><span></span><br></blockquote><blockquote type="cite"><span>*.win file *</span><br></blockquote><blockquote type="cite"><span>num_bands = 8</span><br></blockquote><blockquote type="cite"><span>num_wann = 3</span><br></blockquote><blockquote type="cite"><span>num_iter = 100</span><br></blockquote><blockquote type="cite"><span></span><br></blockquote><blockquote type="cite"><span>dis_num_iter = 100</span><br></blockquote><blockquote type="cite"><span>dis_win_max = 17.0</span><br></blockquote><blockquote type="cite"><span>dis_froz_max = -2.2225</span><br></blockquote><blockquote type="cite"><span></span><br></blockquote><blockquote type="cite"><span>guiding_centres = .true.</span><br></blockquote><blockquote type="cite"><span></span><br></blockquote><blockquote type="cite"><span>mp_grid = 6 1 1</span><br></blockquote><blockquote type="cite"><span></span><br></blockquote><blockquote type="cite"><span>iprint = 2</span><br></blockquote><blockquote type="cite"><span></span><br></blockquote><blockquote type="cite"><span>num_dump_cycles = 100</span><br></blockquote><blockquote type="cite"><span>num_print_cycles = 10</span><br></blockquote><blockquote type="cite"><span></span><br></blockquote><blockquote type="cite"><span>transport = true</span><br></blockquote><blockquote type="cite"><span>transport_mode = bulk</span><br></blockquote><blockquote type="cite"><span>one_dim_axis = x</span><br></blockquote><blockquote type="cite"><span>dist_cutoff = 5.5</span><br></blockquote><blockquote type="cite"><span>tran_win_min = -6.5</span><br></blockquote><blockquote type="cite"><span>tran_win_max = 6.5</span><br></blockquote><blockquote type="cite"><span>tran_energy_step = 0.01</span><br></blockquote><blockquote type="cite"><span>fermi_energy = -1.06</span><br></blockquote><blockquote type="cite"><span>dist_cutoff_mode = one_dim</span><br></blockquote><blockquote type="cite"><span>translation_centre_frac = 0.0 0.0 0.0</span><br></blockquote><blockquote type="cite"><span></span><br></blockquote><blockquote type="cite"><span>bands_plot = true</span><br></blockquote><blockquote type="cite"><span>bands_plot_format = gnuplot</span><br></blockquote><blockquote type="cite"><span></span><br></blockquote><blockquote type="cite"><span>begin kpoint_path</span><br></blockquote><blockquote type="cite"><span>G 0.0 0.0 0.0 A 0.0 0.0 0.5</span><br></blockquote><blockquote type="cite"><span>end kpoint_path</span><br></blockquote><blockquote type="cite"><span></span><br></blockquote><blockquote type="cite"><span>begin projections</span><br></blockquote><blockquote type="cite"><span>random</span><br></blockquote><blockquote type="cite"><span>end projections</span><br></blockquote><blockquote type="cite"><span></span><br></blockquote><blockquote type="cite"><span>begin unit_cell_cart</span><br></blockquote><blockquote type="cite"><span>Ang</span><br></blockquote><blockquote type="cite"><span>5.296375 0.00 0.00</span><br></blockquote><blockquote type="cite"><span>0.000000 10.00 0.00</span><br></blockquote><blockquote type="cite"><span>0.000000 0.00 10.00</span><br></blockquote><blockquote type="cite"><span>end unit_cell_cart</span><br></blockquote><blockquote type="cite"><span></span><br></blockquote><blockquote type="cite"><span>Begin KPoints</span><br></blockquote><blockquote type="cite"><span>0.00000000 0.00000000 0.00000000</span><br></blockquote><blockquote type="cite"><span>0.16666667 0.00000000 0.00000000</span><br></blockquote><blockquote type="cite"><span>0.33333333 0.00000000 0.00000000</span><br></blockquote><blockquote type="cite"><span>0.50000000 0.00000000 0.00000000</span><br></blockquote><blockquote type="cite"><span>0.66666667 0.00000000 0.00000000</span><br></blockquote><blockquote type="cite"><span>0.83333333 0.00000000 0.00000000</span><br></blockquote><blockquote type="cite"><span>End KPoints</span><br></blockquote><blockquote type="cite"><span></span><br></blockquote><blockquote type="cite"><span>begin atoms_cart</span><br></blockquote><blockquote type="cite"><span>Ang</span><br></blockquote><blockquote type="cite"><span>C 0.018367612 0.000000000 0.000000000</span><br></blockquote><blockquote type="cite"><span>C 1.469108353 0.000000000 0.000000000</span><br></blockquote><blockquote type="cite"><span>C 2.666542920 0.000000000 0.000000000</span><br></blockquote><blockquote type="cite"><span>C 4.117280996 0.000000000 0.000000000</span><br></blockquote><blockquote type="cite"><span>end atoms_cart</span><br></blockquote><blockquote type="cite"><span></span><br></blockquote><blockquote type="cite"><span></span><br></blockquote><blockquote type="cite"><span></span><br></blockquote><blockquote type="cite"><span></span><br></blockquote><blockquote type="cite"><span>--</span><br></blockquote><blockquote type="cite"><span>Zeina Al-Dolami</span><br></blockquote><blockquote type="cite"><span>PhD Candidate</span><br></blockquote><blockquote type="cite"><span>Microelectronics and Photonics Graduate Program</span><br></blockquote><blockquote type="cite"><span>University of Arkansas</span><br></blockquote><blockquote type="cite"><span>Fayetteville, AR 72701</span><br></blockquote><blockquote type="cite"><span>Office: PHYS 244</span><br></blockquote><blockquote type="cite"><span>Email: <a href="mailto:zaldolam@email.uark.edu">zaldolam@email.uark.edu</a></span><br></blockquote><blockquote type="cite"><span><<a href="mailto:zaldolam@email.uark.edu">mailto:zaldolam@email.uark.edu</a>><<a href="mailto:cxm075@email.uark.edu">mailto:cxm075@email.uark.edu</a>></span><br></blockquote><blockquote type="cite"><span></span><br></blockquote><blockquote type="cite"><span></span><br></blockquote><blockquote type="cite"><span>_______________________________________________</span><br></blockquote><blockquote type="cite"><span>Wannier mailing list</span><br></blockquote><blockquote type="cite"><span><a href="mailto:Wannier@quantum-espresso.org">Wannier@quantum-espresso.org</a></span><br></blockquote><blockquote type="cite"><span><a href="http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier">http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier</a></span><br></blockquote><blockquote type="cite"><span></span><br></blockquote><span></span><br><span>-- </span><br><span></span><br><span>----------------------------------------------------------------------</span><br><span>Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL</span><br></div></blockquote></body></html>