Optical properties of 2D materials. Segmentation fault

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abdul_jaleel1
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Optical properties of 2D materials. Segmentation fault

#1 Post by abdul_jaleel1 » Wed Feb 17, 2021 7:11 am

I want to calculate the optical properties of 2D materials but unable to proceed with the calculations, please have a look to the attached files.

INCAR

Code: Select all

Optical properties
ALGO     =  Exact
NBANDS   =  128            (Set this parameters manually)
LOPTICS  = .TRUE.
CSHIFT   =  0.100
NEDOS    =  2000
ISMEAR   =  0
SIGMA    =  0.01
EDIFF    =  1.E-8
! LPEAD  = .TRUE.       (Write the derivative of the cell-periodic part of the orbitals)
[b]OUTCAR[/b] files stops

 First call to EWALD:  gamma=   0.194
 Maximum number of real-space cells 4x 4x 1
 Maximum number of reciprocal cells 2x 2x 6

    FEWALD:  cpu time    0.0020: real time    0.0020


--------------------------------------- Iteration      1(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0519
    SETDIJ:  cpu time    0.0412: real time    0.0413

 total amount of memory used by VASP MPI-rank0  3093278. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       2527. kBytes
   fftplans  :       7295. kBytes
   grid      :      10056. kBytes
   one-center:        155. kBytes
   wavefun   :    3043245. kBytes
   
vasprun.log file error:

Code: Select all

LDA part: xc-table for Pade appr. of Perdew
 POSCAR, INCAR and KPOINTS ok, starting setup
 FFT: planning ...
 WAVECAR not read
 WARNING: random wavefunctions but no delay for mixing, default for NELMDL
 entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 356488 RUNNING AT physics
=   KILLED BY SIGNAL: 11 (Segmentation fault)
===================================================================================

henrique_miranda
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Re: Optical properties of 2D materials. Segmentation fault

#2 Post by henrique_miranda » Wed Feb 17, 2021 3:11 pm

Seeing this error together with the error you report in:
forum/viewtopic.php?f=4&t=18024&p=20080#p20074

It looks to me like you might have some problem with your compilation or environment settings.
First, have a look at this post:
forum/viewtopic.php?t=13253#p13298

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