QuantumMaterialsModelling / bands4vasp

bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi surfaces, Fermi vectors and spectral functions.
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Error in plotting Iso surface at a particular energy #9

Closed Gargee-123 closed 1 year ago

Gargee-123 commented 2 years ago

Dear Developers,

Thank you for the b4vasp package, this has been very helpful. I have some question regarding Fermi Surface plotting. I have done Fermi Surface Unfolding and also Iso-surface cuts at a particular energy other than Fermi energy. Many such cases it worked perfectly. I have come across one error for 4 such Iso surface cuts. I am showing here the error :

Selected all orbitals :: s, py, pz, px, dxy, dyz, dz2, dxz, x2-y2

             reading PROCAR[.prim] file(s)

100% [||||||||||||||||||||||||||||||||||||||||||||||||||]

      write spectral function for fermisurface

100% [||||||||||||||||||||||||||||||||||||||||||||||||||]

               looking for fermiroots

97% [||||||||||||||||||||||||||||||||||||||||||||||||| ] Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

0 0x2b7a664693ff in ???

1 0x42337b in ???

2 0x44200c in ebs_main

at /home/gargeeb/bands4vasp/src/ebs_main.f90:116

3 0x442ed8 in main

at /home/gargeeb/bands4vasp/src/ebs_main.f90:2

/home/gargeeb/bands4vasp/bin/b4vasp: line 160: 37766 Segmentation fault (core dumped) nebsfitting "$ninterval" "$allfilenames" "$Efermi" "$fstat" "$nfermisurface" "$lread"

I have checked the b4vasp file, and found the section where I am getting the error. I shall be grateful if you can suggest me something to fix the error.

if [ $(sed -n 20p "temp$INPAR"|grep -Eic "true") -eq 1 ];then mkdir -p "$datdir/bandindexplot";fi

specfun=sed -n 22p "temp$INPAR"|grep -Eic "*true*" if [ $specfun -eq 1 ];then rm -f $datdir/$fsurspecfile*;fi ninterval=grep '#interval' $filedir | awk '{print $2}'

nebsfitting "$ninterval" "$allfilenames" "$Efermi" "$fstat" "$nfermisurface" "$lread"

Kind regards Gargee