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[occupierliu@yahoo.com.cn]

Dear abinit users:
   I want to calculate the piezoelectric tensor of PbTiO3. The input file 
following is based on the t67.in in test_v4 and the pseudopential files are 
82pb.960808c.mod, 22ti.psp.mod and 8o.phoney.mod dowloaded from website. The 
problem is this program has run two days (is running now). I check the output 
file and find that the dataset1 has finished but the dataset2 does not 
converge. I'm not sure this performance is normal or there is a convergence 
problem. My computer is PIV 3.0 and RAM is 2G. OS is windows2000.
 
#######################  input file
ndtset 3 
# Set 1 : initial self-consistency
kptopt1   1
tolvrs1 1.0d-18
iscf1 5

#set 2 the ddk 
rfelfd2 2  # only derivative of the gs wf
rfdir2 1 1 1
nqpt2 1
qpt2 0.0 0.0 0.0 #only the gamma point
getwfk2 -1
kptopt2 2
iscf2 -3
tolwfr2 1.0d-20

# Set 3 : response-function strain calculation
rfphon3 1
rfatpol3 1 5 
rfelfd3 3
rfdir3 1 1 1
nqpt3 1
qpt3 0 0 0
rfstrs3  3
getwfk3 -2
getddk3 -1
kptopt3 2
tolvrs3 1.0d-10
iscf3 5
 
#comon input data
   acell  7.3730000000       7.3730000000       7.8522450000
   rprim  1.000000000000     0.000000000000     0.000000000000
          0.000000000000     1.000000000000     0.000000000000
          0.000000000000     0.000000000000     1.000000000000   
   natom  5
   typat  1 2 3 3 3
  ntypat  3      
    xred  0.0  0.0  0.0    # origal geometry
          1/2  1/2  1/2
          1/2  1/2  0.0
          1/2  0.0  1/2
          0.0  1/2  1/2
   znucl  82 22 8
   ngkpt  6  6  6
   ccopt  1
    ecut  80.0
    iscf  5
  nloalg  4
   nstep  1000
  prtvol  10
  prtkpt  0
 
###################  from output file
================dataset1===============
At SCF step   58       vres2   =  7.47E-19 < tolvrs=  1.00E-18 =>converged.
 
===============dataset2===============
iter   2DEtotal(Ha)       deltaE(Ha) residm    vres2
-ETOT  1  -39.893724284901    -3.989E+01 4.262E-01 0.000E+00
 ETOT  2  -40.547927128896    -6.542E-01 1.485E-01 0.000E+00
 ETOT  3  -40.640812283523    -9.289E-02 8.889E-02 0.000E+00
 ETOT  4  -40.659150488958    -1.834E-02 8.800E-02 0.000E+00
 ETOT  5  -40.663401622053    -4.251E-03 5.998E-02 0.000E+00
 ETOT  6  -40.664471302021    -1.070E-03 7.374E-02 0.000E+00
 ETOT  7  -40.664755780914    -2.845E-04 5.503E-02 0.000E+00
... ...
 ETOT205  -40.664866391146     0.000E+00 9.013E-03 0.000E+00
 ETOT206  -40.664866391146     0.000E+00 1.033E-02 0.000E+00
 ETOT207  -40.664866391146     0.000E+00 9.165E-03 0.000E+00
 ETOT208  -40.664866391146    -1.421E-14 1.046E-02 0.000E+00
 ETOT209  -40.664866391146     0.000E+00 9.319E-03 0.000E+00