<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><div><font face="Arial" size="2"> <div><font face="Arial" size="2">I try to run the density overlap regions indicator using pp.x (qe-7.4.1), but found the following error: </font></div><div><font face="Arial" size="2"><br></font></div><font face="Arial" size="2">      Using Slab Decomposition<br> </font><div><font face="Arial" size="2">     negative rho (up, down):  3.830E-03 0.000E+00</font></div><div><font face="Arial" size="2">     Calling punch_plot, plot_num =   123<br>forrtl: severe (174): SIGSEGV, segmentation fault occurred</font></div><p><font face="Arial" size="2">Can anyone tell me how should I resovle this issue?</font></p><p><font face="Arial" size="2">Jibiao Li</font></p><p><font face="Arial" size="2">Sichuan University of Arts and Science</font></p><p><font face="Arial" size="2"><br></font></p><p><font face="Arial" size="2"> &INPUTPP<br>   prefix          = 'brs' <br>   outdir          = './' <br>   filplot         = 'brs_test' <br>   plot_num        = 123<br> /<br> &PLOT<br>   nfile           = 1 <br>   weight(1)       = 1.0<br>   fileout         = 'brs_test.xsf' <br>   iflag           = 2 <br>   output_format   = 3 <br>   e1(1)           = 1<br>   e1(2)           = 0<br>   e1(3)           = 0<br>   e2(1)           = 0<br>   e2(2)           = 0<br>   e2(3)           = 1<br>   x0(1)           = 0<br>   x0(2)           = 0.5<br>   x0(3)           = 0.3<br>   nx              = 64 <br>   ny              = 64 <br> /</font></p><p><font face="Arial" size="2">&CONTROL<br>                calculation = 'scf' ,<br>                restart_mode = 'from_scratch' ,<br>                      outdir = './' ,<br>                  pseudo_dir = '/home/jibiaoli/pseudo/PAW' ,<br>                      prefix = 'brs' ,<br>    wf_collect = .true.,<br> /<br> &SYSTEM<br>                       ibrav = 6,<br>                   celldm(1) = 19.353448,<br>                   celldm(3) = 2.7,<br>                         nat = 48,<br>                        ntyp = 3,<br>                     ecutwfc = 49 ,<br>                     ecutrho = 411 ,<br>   occupations = 'smearing' ,<br>                     degauss = 0.02D0 ,<br>                    smearing = 'fermi-dirac' ,<br>                   input_dft = 'SLA+PW+GGX',<br>/<br> &ELECTRONS<br>            electron_maxstep = 299,<br>                 mixing_beta = 0.2D0 ,<br>             diagonalization = 'david' ,<br> /<br> &IONS<br> /<br>ATOMIC_SPECIES<br>    O   15.999  O.pbe-n-kjpaw_psl.1.0.0.UPF <br>    H   2.014   H.pbe-kjpaw_psl.1.0.0.UPF<br>   Li   6.94   Li.pbe-sl-kjpaw_psl.1.0.0.UPF<br>ATOMIC_POSITIONS angstrom<br>H             3.8052535133        5.1207000000        9.1980936349<br>O             3.8537751212        5.1207000000        8.2127512683<br>H             4.8462767244        5.1207000000        7.9644058028<br>Li            0.0032721402        0.0000000000        6.8888906161<br>Li           -0.0690890140        3.4106266009        6.8476095661<br>Li           -0.0690890140        6.8307733991        6.8476095661<br>Li            3.3668756406        0.0000000000        6.9459025363<br>Li            3.2822140505        3.5190219987        7.1262190910<br>Li            3.2822140505        6.7223780013        7.1262190910<br>Li            6.8669585740        0.0000000000        6.8963094811<br>Li            6.8971527144        3.4459982488        6.9004446864<br>Li            6.8971527144        6.7954017512        6.9004446864<br>Li            1.7402170116        1.7539253584        5.1493614000<br>Li            1.6605974658        5.1207000000        5.0491827165<br>Li            1.7402170116        8.4874746416        5.1493614000<br>Li            5.0759064620        1.7382536385        5.1826006946<br>Li            5.1521242069        5.1207000000        5.1022832332<br>Li            5.0759064620        8.5031463615        5.1826006946<br>Li            8.5201277536        1.6965637424        5.0788954924<br>Li            8.5217954899        5.1207000000        5.0753199646<br>Li            8.5201277536        8.5448362576        5.0788954924<br>Li            0.0000000000        0.0000000000        3.4138000000    0   0   0<br>Li            0.0000000000        3.4138000000        3.4138000000    0   0   0<br>Li            0.0000000000        6.8276000000        3.4138000000    0   0   0<br>Li            3.4138000000        0.0000000000        3.4138000000    0   0   0<br>Li            3.4138000000        3.4138000000        3.4138000000    0   0   0<br>Li            3.4138000000        6.8276000000        3.4138000000    0   0   0<br>Li            6.8276000000        0.0000000000        3.4138000000    0   0   0<br>Li            6.8276000000        3.4138000000        3.4138000000    0   0   0<br>Li            6.8276000000        6.8276000000        3.4138000000    0   0   0<br>Li            1.7069000000        1.7069000000        1.7069000000    0   0   0<br>Li            1.7069000000        5.1207000000        1.7069000000    0   0   0<br>Li            1.7069000000        8.5345000000        1.7069000000    0   0   0<br>Li            5.1207000000        1.7069000000        1.7069000000    0   0   0<br>Li            5.1207000000        5.1207000000        1.7069000000    0   0   0<br>Li            5.1207000000        8.5345000000        1.7069000000    0   0   0<br>Li            8.5345000000        1.7069000000        1.7069000000    0   0   0<br>Li            8.5345000000        5.1207000000        1.7069000000    0   0   0<br>Li            8.5345000000        8.5345000000        1.7069000000    0   0   0<br>Li            0.0000000000        0.0000000000        0.0000000000    0   0   0<br>Li            0.0000000000        3.4138000000        0.0000000000    0   0   0<br>Li            0.0000000000        6.8276000000        0.0000000000    0   0   0<br>Li            3.4138000000        0.0000000000        0.0000000000    0   0   0<br>Li            3.4138000000        3.4138000000        0.0000000000    0   0   0<br>Li            3.4138000000        6.8276000000        0.0000000000    0   0   0<br>Li            6.8276000000        0.0000000000        0.0000000000    0   0   0<br>Li            6.8276000000        3.4138000000        0.0000000000    0   0   0<br>Li            6.8276000000        6.8276000000        0.0000000000    0   0   0<br>K_POINTS automatic <br>  4 4 1   0 0 0 <br></font></p><p><font face="Arial" size="2"><br></font></p><font face="Arial" size="2"><p></p></font></font></div><font face="Arial" size="2"></font><font face="Arial" size="2"></font><div><br></div><div style="color: rgb(0, 0, 0); font-family: Verdana; font-size: 14px;"><br></div><div></div>