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["Bo Qiu" <200210qb@gmail.com>]

Dear users and developers,

I'm trying to follow the tutorial on the non linear calculations for the case of Bi2Te3, however, after I modified the file tnlo_2.in and ran, the program aborted without showing error before calculation actually started. And I found that if "prepanl4" is set to be 0, the program can keep running, if it is set to be 1, the above described issue showed up. Could you please help me with this? Thanks!

Sincerely,
Bo

Below is the input I have:

#Definition of the unit cell
acell    1.9404245291E+01  1.9404245291E+01  1.9404245291E+01

     rprim    2.4494744668E-01  0.0000000000E+00  9.6953635742E-01
             -1.2247372334E-01  2.1213071142E-01  9.6953635742E-01
             -1.2247372334E-01 -2.1213071142E-01  9.6953635742E-01

#spgroup 166


#Definition of the atom types
ntypat 2          # There is only one type of atom
znucl 83 52          # The keyword "znucl" refers to the atomic number of the 
                  # possible type(s) of atom. The pseudopotential(s) 
                  # mentioned in the "files" file must correspond
                  # to the type(s) of atom. Here, the only type is Silicon.
                         

#Definition of the atoms
natom 5           # There are two atoms
typat 2 2 1 1 2         # They both are of type 1, that is, Silicon.

      xred    0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
              2.0883661968E-01  2.0883661968E-01  2.0883661968E-01
              4.0038902982E-01  4.0038902982E-01  4.0038902982E-01
              5.9961097018E-01  5.9961097018E-01  5.9961097018E-01
              7.9116338032E-01  7.9116338032E-01  7.9116338032E-01


#Definition of the planewave basis set

     ecut   10.0           # Maximal kinetic energy cut-off, in Hartree

#Definition of the k-point grid
    ngkpt   6 6 6          
  nshiftk   1              # Use one copy of grid only (default)
   shiftk   0.0 0.0 0.5    # This gives the usual fcc Monkhorst-Pack grid

#Definition of the SCF procedure
     iscf   5          # Self-consistent calculation, using algorithm 5
    nstep   1000         # Maximal number of SCF cycles


#Plane wave basis and k-point grid
#*********************************
   ecutsm      0.5
   dilatmx     1.05

ndtset 5  

#DATASET1 : scf calculation: GS WF in the BZ
#********************************************
   prtden1    1
   kptopt1    1
   toldfe1    1.0d-12

#DATASET2 : non scf calculation: GS WF in the whole BZ
#*****************************************************
   getden2    1
   kptopt2    2
     iscf2   -2
   getwfk2    1
   tolwfr2    1.0d-22
    nband2    14


#DATASET3 : ddk on the MP grid of k-points
#*****************************************
   getwfk3    2
    rfdir3    1 1 1
   rfelfd3    2
   tolwfr3    1.0d-22
    nband3    14
   kptopt3    2

#DATASET4 : ddE on the MP grid of k-points
#*****************************************
   prtden4    1
   getwfk4    2
   getddk4    3
    rfdir4    1 1 1
   rfphon4    1
  rfatpol4    1 5
   tolvrs4    1.0d-12
   rfelfd4    3
    nband4    14
   kptopt4    2
  prepanl4    1

#DATASET5 : 3DTE calculation
#***************************
   getden5    1
  get1den5    4
   getwfk5    2
   get1wf5    4
    nband5    14
   kptopt5    2
optdriver5    5
  rf1elfd5    1
  rf1phon5    1
 rf1atpol5    1 5
   rf1dir5    1 1 1
  rf2elfd5    1
   rf2dir5    1 1 1
  rf3elfd5    1
   rf3dir5    1 1 1

nbdbuf 0