<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><div><font size="2" face="Arial"><font size="2" face="Arial">Dear All,</font></font></div><div><font size="2" face="Arial"><font size="2" face="Arial"><br></font></font></div><div><font size="2" face="Arial"><font size="2" face="Arial">I am trying to do calculations for band-structure contour plots by using </font></font><font size="2" face="Arial"><font size="2" face="Arial">tpiba_c, but the calculation stopped and give an error below:</font></font></div><div><font size="2" face="Arial"><font size="2" face="Arial"><br></font></font></div><div><font size="2" face="Arial"><font size="2" face="Arial"><br>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%      t</font></font></div><div><font size="2" face="Arial"><font size="2" face="Arial">ask #         9     from card_kpoints : error #         1<br>      end of file while reading tpiba k points<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>Something wrong with my input format below?<br></font></font></div><div><br><font size="2" face="Arial"><font size="2" face="Arial"><font size="2" face="Arial">K_POINTS tpiba_c<br>3 <br>0.0  0.0  0.0<br>0.5  0.0  0.0<br>0.0  0.5  0.0</font></font></font></div><div><font size="2" face="Arial"><font size="2" face="Arial"></font> <br></font></div><div><font size="2" face="Arial">I look forward to receiving your solution.</font></div><div><font size="2" face="Arial"><br></font></div><div><br><hr style="margin: 0 0 10px 0;border: 0;border-bottom:1px solid #E4E5E6;height:0;line-height:0;font-size:0;padding: 20px 0 0 0;width: 50px;" align="left"><p><font size="1" face="Arial">Jibiao Li</font></p><p><font size="1" face="Arial">Department of Materials Science and Engineering</font></p><p><font size="1" face="Arial">Yangtze Normal University</font></p><p><font size="1" face="Arial">Juxian Avenue 16, Fuling, Chongqing, China 408100</font></p><p><font size="1" face="Arial">Scopus Research ID: <a href="https://www.scopus.com/authid/detail.uri?authorId=54944118000"><font face="Arial"><font face="Arial"><font face="Arial"><font face="Arial">54944118000</font></font></font></font></a></font></p><p><font size="1" face="Arial">Web of Science Research ID: <span style="border: 1px none windowtext; padding: 0px;"><a href="https://publons.com/researcher/2283103/jibiao-li/" target="_blank" title="https://publons.com/researcher/2283103/jibiao-li/" style="">F-1905-2016</a></span></font></p><font style="font-family: Arial; font-size: small; margin: 0px; padding: 0px; border: 0px; outline-style: initial; outline-width: 0px; font-variant-numeric: inherit; font-variant-east-asian: inherit; font-stretch: inherit; line-height: inherit; vertical-align: top; -webkit-font-smoothing: antialiased; white-space: normal; color: rgb(0, 0, 0) !important;" size="2" face="Arial"><font face="Arial"><font face="Arial"><span style="font-style: inherit; font-variant: inherit; font-weight: inherit; font-stretch: inherit; line-height: inherit; margin: 0px; padding: 0px; border: 0px; outline: 0px; vertical-align: top; -webkit-font-smoothing: antialiased;"></span></font></font></font></div><div><font size="2" face="Arial"><br></font></div><div><font size="2" face="Arial">&CONTROL</font></div><font size="2" face="Arial">                calculation = 'nscf' ,<br>                restart_mode = 'from_scratch' ,<br>                      outdir = './' ,<br>                  pseudo_dir = '/home/jibiaoli/pseudo/PAW' ,<br>                      prefix = 'top' ,<br>                     tstress = .true. ,<br>                     tprnfor = .true. ,<br> /<br> &SYSTEM<br>                       ibrav = 6,<br>                   celldm(1) = 10.833426245,<br>                   celldm(3) = 4.5,<br>                         nat = 26,<br>                        ntyp = 3,<br>                     ecutwfc = 49 ,<br>                     ecutrho = 451 ,<br>                       nspin = 2,<br>   starting_magnetization(1) = -0.1,<br>   starting_magnetization(2) = -0.1,<br>   starting_magnetization(3) = 2.5,<br>                   input_dft = 'vdw-df' ,<br>                 occupations = 'smearing' ,<br>                     degauss = 0.02D0 ,<br>                    smearing = 'methfessel-paxton' ,<br> /<br> &ELECTRONS<br>            electron_maxstep = 299,<br>                 mixing_beta = 0.2D0 ,<br>             diagonalization = 'david' ,<br> /<br>ATOMIC_SPECIES<br>    O   15.999  O.pbe-n-kjpaw_psl.1.0.0.UPF <br>    C   12.0107 C.pbe-n-kjpaw_psl.1.0.0.UPF <br>   Fe   55.85  Fe.pbe-spn-kjpaw_psl.1.0.0.UPF<br>ATOMIC_POSITIONS angstrom <br>O             2.8664000000        2.8664000000        9.4012394775<br>C             2.8664000000        2.8664000000        8.2401634402<br>C             1.4317679395        1.4317679395        6.1720891643<br>C             1.4317679395        4.3010320605        6.1720891643<br>C             4.3010320605        1.4317679395        6.1720891643<br>C             4.3010320605        4.3010320605        6.1720891643<br>Fe            0.0000000000        0.0000000000        6.0340426424<br>Fe            0.0000000000        2.8664000000        6.0179725127<br>Fe            2.8664000000        0.0000000000        6.0179725127<br>Fe            2.8664000000        2.8664000000        6.4391387456<br>Fe            1.4540668643        1.4540668643        4.3300831677<br>Fe            1.4540668643        4.2787331357        4.3300831677<br>Fe            4.2787331357        1.4540668643        4.3300831677<br>Fe            4.2787331357        4.2787331357        4.3300831677<br>Fe            0.0000000000        0.0000000000        2.8664000000    0   0   0<br>Fe            0.0000000000        2.8664000000        2.8664000000    0   0   0<br>Fe            2.8664000000        0.0000000000        2.8664000000    0   0   0<br>Fe            2.8664000000        2.8664000000        2.8664000000    0   0   0<br>Fe            1.4332000000        1.4332000000        1.4332000000    0   0   0<br>Fe            1.4332000000        4.2996000000        1.4332000000    0   0   0<br>Fe            4.2996000000        1.4332000000        1.4332000000    0   0   0<br>Fe            4.2996000000        4.2996000000        1.4332000000    0   0   0<br>Fe            0.0000000000        0.0000000000        0.0000000000    0   0   0<br>Fe            0.0000000000        2.8664000000        0.0000000000    0   0   0<br>Fe            2.8664000000        0.0000000000        0.0000000000    0   0   0<br>Fe            2.8664000000        2.8664000000        0.0000000000    0   0   0<br>K_POINTS tpiba_c<br>3 <br>0.0  0.0  0.0<br>0.5  0.0  0.0<br>0.0  0.5  0.0<br><br></font><font size="2" face="Arial"><br></font><div><hr style="margin: 0 0 10px 0;border: 0;border-bottom:1px solid #E4E5E6;height:0;line-height:0;font-size:0;padding: 20px 0 0 0;width: 50px;" align="left"></div><div> </div>