The ABINIT Users Mailing List ( CLOSED )

["Chun Li" <lichun@nuaa.edu.cn>]

Dear Marek Veithen,

Have you noticed the message I sent to ABINIT forum several days before? I 
checked the messages from you about 15 months ago, in which you mentioned you 
used ngkpt 16 16 16 for some semiconductors. Now I am trying to perform 
similar calculation on ZnO wurtzite structure. It is too hard to compelete a 
calculation when I set ngkpt 16 16 16. So I used the following input:

#Definition of lattice parameters
#********************************
   acell       6.1377351191E+00  6.1377348978E+00  9.8760843782E+00
   rprim       1.0000000000E+00  0.0000000000E+00  0.0000000000E+00
              -5.0000001803E-01  8.6602539337E-01  0.0000000000E+00
               0.0000000000E+00  0.0000000000E+00  1.0000000000E+00

#Definition of atomic positions and types
#*************************************
   natom       4
   ntypat      2
   znucl       8 30
   typat       1 2 1 2
   xred        1.6667292546E-12 -1.6666829953E-12  0.0000000000E+00
               6.6666666667E-01  3.3333333333E-01  1.2018508171E-01
               6.6666666667E-01  3.3333333333E-01  5.0000000000E-01
               1.6667246287E-12 -1.6666783694E-12  6.2018508171E-01
   ixc         3
   nband       24
   diemac      12.0
   diemix      0.1

#Parameters of the SCF cycles
#****************************
   iscf        3
   nstep       500

#Plane wave basis and k-point grid
#*********************************
   ecut        50
   ecutsm      0.5
   dilatmx     1.05
   ngkpt       6 6 4
   nshiftk     1
   shiftk      0.0 0.0 0.5

ndtset 5     jdtset 1 2 3 4 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

#DATASET3 : ddk on the MP grid of k-points
#*****************************************
   getwfk3    2
    rfdir3    1 1 1
   rfelfd3    2
   tolwfr3    1.0d-22
   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 4
   tolvrs4    1.0d-12
   rfelfd4    3
   kptopt4    2
  prepanl4    1

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

nbdbuf 0

I modified the tnlo_2.in in the Tutorial, and used the TM psps from abinit 
website. I found that the first 4 datasets ran smoothly and reached fine 
convergence. But when the fifth dataset began, the following BUG message 
appeared in the end of the log file:

 mv_3dte: BUG -
 The number of k-points in the whole BZ, nkpt_computed=  144
 is not twice the number of k-points in half the BZ, nkpt3=   0
  Action : contact ABINIT group.
 
 Delivered    6 WARNINGs and  18 COMMENTs to log file.
-P-0000
-P-0000  leave_new : decision taken to exit ...

Could you give me some ideas about that? Thanks a lot!

Best regards.

Chun Li