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[jardam@gmail.com]

Dear abiniters,
    Have you ever successfully run the tutorial in part3 of non-linear static 
properties, i.e. ~/tests/tutorespfn/Input/tffield_7.in? It seems that the 
reference output file ~/tests/tutorespfn/Refs/tffield_7.out runs to a 
successful end. However, when I repeat this calculation, the calculation 
exits and one error message permanently appears, listed below: 
------------------------------------------------
 Polarization in cartesian coordinates (a.u.):
 (the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
     Electronic:  0.162899373E-03   0.162899374E-03   0.162899374E-03
     Ionic:      -0.265033381E-01  -0.265033381E-01  -0.265033381E-01
     Total:      -0.263404388E-01  -0.263404387E-01  -0.263404387E-01

 Polarization in cartesian coordinates (C/m^2):
 (the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
     Electronic:  0.932024895E-02   0.932024898E-02   0.932024902E-02
     Ionic:      -0.151638220E+01  -0.151638220E+01  -0.151638220E+01
     Total:      -0.150706195E+01  -0.150706195E+01  -0.150706195E+01

 scfcv (electric field calculation) : WARNING -
   The difference between pel (electronic Berry phase updated
   at each SCF cycle)
   and pel_cg (electronic Berryphase computed using the berryphase routine) is
   pdif_mod =  0.637569822E-04

pel_cg(1) =  0.000000000E+00
pel_cg(2) =  0.000000000E+00
pel_cg(3) =  0.000000000E+00
pel(1) =  0.461002470E-02
pel(2) =  0.461002466E-02
pel(3) =  0.461002463E-02


 leave_new : decision taken to exit ...
------------------------------------------------
    Obviously, there is something wrong, but I don't know where it is. I 
attach my input file, for your convenience. 

Best regards,
 
Fangdan Jiang
Dept. of MSE, Tsinghua University, Beijing 100084, China

#tffield_7.in

#Definition of the unit cell
   acell     3*10.639517
   rprim     0.0 0.5 0.5
             0.5 0.0 0.5
             0.5 0.5 0.0

#Definition of the atoms
   natom     2
   ntypat    2
   znucl     13 33
   typat     1 2
   ixc       1
   xred      0.00  0.00  0.00
             0.25  0.25  0.25

#Definition of the scf procedure
   iscf      5
   nstep     100
   nband     4

#Definition of the cut-off and k-point
   ecut      10.0
   ecutsm    0.5
   dilatmx   1.05
   kptopt    1
   ngkpt     6 6 6
   nshiftk   4
   shiftk    0.5 0.5 0.5
             0.5 0.0 0.0
             0.0 0.5 0.0
             0.0 0.0 0.5
   toldfe    1.0d-12

#Relaxation of atomic positions
   optcell   0
   ionmov    2
   tolmxf    1.0d-5
   ntime     100

#Definition of the dataset
ndtset       3
jdtset       1 2 3
                                                                              
  
berryopt1   -1
rfdir1       1 1 1
                                                                              
  
berryopt2    4
efield2      0.0001  0.0001  0.0001
getwfk2      1
                                                                              
  
berryopt3    4
efield3     -0.0001 -0.0001 -0.0001
getwfk3      1

nbdbuf       0