The ABINIT Users Mailing List ( CLOSED )

[coldwind1978@yahoo.com.cn]

Dear  all users:
 
  i want to do response function computation of magnetic system. but i cann't 
do it.i do GS calculation very well in "ndtset 1", but the program exit from 
"ndtset2" where i do ddk calculation. when i change the nsppol from 2 to 1. i 
found response function computation can work well. thus, please tell me if 
response function computation in magnetic system cann't be done in abinit?
 please tell me why?  i appreciate your help!
the input file is as followed:
 
#Ground state calculation
  kptopt1   1             # Automatic generation of k points, taking
                          # into account the symmetry
  tolvrs1   1.0d-18       # SCF stopping criterion
    iscf1   5             # Self-consistent calculation, using algorithm 5
#Response Function calculation : d/dk
  rfelfd2   2             # Activate the calculation of the d/dk perturbation
   rfdir2   1 0 0         # Need to consider the perturbation in the 
x-direction only
    nqpt2   1
     qpt2   0.0 0.0 0.0   # This is a calculation at the Gamma point
  getwfk2   -1            # Uses as input the output wf of the previous 
dataset
  kptopt2   2             # Automatic generation of k points,
                          # using only the time-reversal symmetry to decrease
                          # the size of the k point set.
    iscf2  -3             # The d/dk perturbation must be treated
                          # in a non-self-consistent way
  tolwfr2   1.0d-22       # Must use tolwfr for non-self-consistent 
calculations
                          # Here, the value of tolwfr is very low.
#Response Function calculation : electric field perturbation and phonons
  rfphon3   1             # Activate the calculation of the atomic 
dispacement perturbations
 rfatpol3   1 10          # All the atoms will be displaced
  rfelfd3   3             # Activate the calculation of the electric field 
perturbation
   rfdir3   1 1 1         # Need to consider the perturbation in the 
x-direction only
    nqpt3   1
     qpt3   0.0 0.0 0.0   # This is a calculation at the Gamma point
  getwfk3   -2            # Uses as input wfs the output wfs of the dataset 1
  getddk3   -1   
  gkpt 4 4 4
#Common data
 prtden  1
 spinat 0.0 0.0 0
        0.0 0.0 4.0
        0 0 0
        0 0 0
        0 0 0
        0  0  -4.0
        0  0   0
        0  0   0
        0  0  0
        0  0  0
acell  1.0455348481E+01  1.0455348481E+01  1.0455301125E+01 Bohr
rprim   5.0775084183E-01  2.9314493489E-01  8.1009575346E-01
         -5.0775084183E-01  2.9314493489E-01  8.1009575346E-01
         0.0000000000E+00 -5.8629252535E-01  8.1009942274E-01
natom   10
nband   50
nshiftk   1
nsppol   2
nspden 2
nstep   700
ntypat   3
#occopt   3
#shiftk   0.5 0.5 0.5
#tsmear   0.01
typat   1 2 3 3 1 2 3 3 3 3
xred  
 znucl 
 
Regards
 
                                                            zhuzhenye