[Wien] magnetc moment

[Kulkova S.E.]

Dear Peter and Wien users,

Several months ago my student calculated spin  magnetc moment of bulk fcc Pd 
versus lattice constants (7.2 -9.0 a.u.).
We used GGA and LDA. 
In the case 7.3 a.u.  a liiitle bit lower than experimental value  (7.345 
a.u.) we found the spin magnetic moment for GGA (13) but it was absent in 
LDA. 
Our question is not connected with GGA and LDA but with peculiarities of 
calculations. 

Below you can see some results for  a=7.3 a.u. (GGA)

For 1024 k-pont (47 in IRBZ)  the moment is 0.248 mu_B.
We increased with "x  kgen"  number of k-points up to 4096(145) and continue 
convergence (charge). 
The moment was  0.180 mu_B.
We repeat this procedure further for 10000 k and 20000k and had 0.185 and 
0.186 mu_B, respectively.

If we started with 4096 k-points or (10000 and 20000) at the first step 
instead  consiquent increasing of k-points we had  
47 (1024) - 0.258 mu_B
145 (4096) - 0.182 mu_B
286 (10000) - 0.221 mu_B
560 (20000) - 0.231 mu_B

Note that these results were obtained within Wien_97 and GGA

We checked Wien_2k_01 and
for 47 k-point (1024) we had 0.137 mu_B.

For Wien2k_08 our results are the following
47 (1024) - 0.199 mu_B
145 (4096) - 0.196 mu_B
286 (10000) - 0.221 mu_B
560 (20000) - 0.231 mu_B
(the procedure with consiquent increasing of k-points using kgen)

When we introduced 20000 k-points as the first step (in init_lapw) we had 
0.2295 mu_B.

The question is why results depend on the procedure of k-points increasing too 
much?
Why we could not reach magnetic moment convergence?

We used RKMAX=9 and Gmax=16 in all cases considered. 

The test calculation for Ni with Wien_2k_08 was OK in our PC Pentium IV 
computer.

Any suggestion are welcome.
Thank you in advance 

Best regard
Svetlana Kulkova