[QE-users] Run error of density overlap regions indicator

[jibiaoli]

 I try to run the density overlap regions indicator using pp.x (qe-7.4.1), but found the following error: 


      Using Slab Decomposition
      negative rho (up, down):  3.830E-03 0.000E+00
     Calling punch_plot, plot_num =   123
forrtl: severe (174): SIGSEGV, segmentation fault occurred

Can anyone tell me how should I resovle this issue?

Jibiao Li

Sichuan University of Arts and Science




 &INPUTPP
   prefix          = 'brs' 
   outdir          = './' 
   filplot         = 'brs_test' 
   plot_num        = 123
 /
 &PLOT
   nfile           = 1 
   weight(1)       = 1.0
   fileout         = 'brs_test.xsf' 
   iflag           = 2 
   output_format   = 3 
   e1(1)           = 1
   e1(2)           = 0
   e1(3)           = 0
   e2(1)           = 0
   e2(2)           = 0
   e2(3)           = 1
   x0(1)           = 0
   x0(2)           = 0.5
   x0(3)           = 0.3
   nx              = 64 
   ny              = 64 
 /

&CONTROL
                calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir = './' ,
                  pseudo_dir = '/home/jibiaoli/pseudo/PAW' ,
                      prefix = 'brs' ,
    wf_collect = .true.,
 /
 &SYSTEM
                       ibrav = 6,
                   celldm(1) = 19.353448,
                   celldm(3) = 2.7,
                         nat = 48,
                        ntyp = 3,
                     ecutwfc = 49 ,
                     ecutrho = 411 ,
   occupations = 'smearing' ,
                     degauss = 0.02D0 ,
                    smearing = 'fermi-dirac' ,
                   input_dft = 'SLA+PW+GGX',
/
 &ELECTRONS
            electron_maxstep = 299,
                 mixing_beta = 0.2D0 ,
             diagonalization = 'david' ,
 /
 &IONS
 /
ATOMIC_SPECIES
    O   15.999  O.pbe-n-kjpaw_psl.1.0.0.UPF 
    H   2.014   H.pbe-kjpaw_psl.1.0.0.UPF
   Li   6.94   Li.pbe-sl-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
H             3.8052535133        5.1207000000        9.1980936349
O             3.8537751212        5.1207000000        8.2127512683
H             4.8462767244        5.1207000000        7.9644058028
Li            0.0032721402        0.0000000000        6.8888906161
Li           -0.0690890140        3.4106266009        6.8476095661
Li           -0.0690890140        6.8307733991        6.8476095661
Li            3.3668756406        0.0000000000        6.9459025363
Li            3.2822140505        3.5190219987        7.1262190910
Li            3.2822140505        6.7223780013        7.1262190910
Li            6.8669585740        0.0000000000        6.8963094811
Li            6.8971527144        3.4459982488        6.9004446864
Li            6.8971527144        6.7954017512        6.9004446864
Li            1.7402170116        1.7539253584        5.1493614000
Li            1.6605974658        5.1207000000        5.0491827165
Li            1.7402170116        8.4874746416        5.1493614000
Li            5.0759064620        1.7382536385        5.1826006946
Li            5.1521242069        5.1207000000        5.1022832332
Li            5.0759064620        8.5031463615        5.1826006946
Li            8.5201277536        1.6965637424        5.0788954924
Li            8.5217954899        5.1207000000        5.0753199646
Li            8.5201277536        8.5448362576        5.0788954924
Li            0.0000000000        0.0000000000        3.4138000000    0   0   0
Li            0.0000000000        3.4138000000        3.4138000000    0   0   0
Li            0.0000000000        6.8276000000        3.4138000000    0   0   0
Li            3.4138000000        0.0000000000        3.4138000000    0   0   0
Li            3.4138000000        3.4138000000        3.4138000000    0   0   0
Li            3.4138000000        6.8276000000        3.4138000000    0   0   0
Li            6.8276000000        0.0000000000        3.4138000000    0   0   0
Li            6.8276000000        3.4138000000        3.4138000000    0   0   0
Li            6.8276000000        6.8276000000        3.4138000000    0   0   0
Li            1.7069000000        1.7069000000        1.7069000000    0   0   0
Li            1.7069000000        5.1207000000        1.7069000000    0   0   0
Li            1.7069000000        8.5345000000        1.7069000000    0   0   0
Li            5.1207000000        1.7069000000        1.7069000000    0   0   0
Li            5.1207000000        5.1207000000        1.7069000000    0   0   0
Li            5.1207000000        8.5345000000        1.7069000000    0   0   0
Li            8.5345000000        1.7069000000        1.7069000000    0   0   0
Li            8.5345000000        5.1207000000        1.7069000000    0   0   0
Li            8.5345000000        8.5345000000        1.7069000000    0   0   0
Li            0.0000000000        0.0000000000        0.0000000000    0   0   0
Li            0.0000000000        3.4138000000        0.0000000000    0   0   0
Li            0.0000000000        6.8276000000        0.0000000000    0   0   0
Li            3.4138000000        0.0000000000        0.0000000000    0   0   0
Li            3.4138000000        3.4138000000        0.0000000000    0   0   0
Li            3.4138000000        6.8276000000        0.0000000000    0   0   0
Li            6.8276000000        0.0000000000        0.0000000000    0   0   0
Li            6.8276000000        3.4138000000        0.0000000000    0   0   0
Li            6.8276000000        6.8276000000        0.0000000000    0   0   0
K_POINTS automatic 
  4 4 1   0 0 0
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