[Wien] mini. position

[Bin Shao]

Dear wien2k users,

I am running wien version 9.2 on a machine of type cluster with operating
system Centos 5.4, fortran compiler ifort and math libraries intel mkl.

The purpose of my calculations is to relax the system of diluted metal -
FeZn35. I used the function of mini. postion. In order to getting a quick
calculation, I set the RMT*KMAX = 5.5 following the suggestion in optimize
note for d electron and the kpoints = 1000. The job finished successfully.
Then I used the relax structure to do a regular calculation, setting the
RMAX = 7.0 and the kpoints 11x11x11. But the result shows the FORCE is still
large, not < 2 mRy/a.u. What's the problem?

Now I did another relaxtion, by setting the RMAX = 6.0 and kpoints still
equals 1000. I find there is something different between the file
FeZn35_relax.scf and FeZn35_relax.scf_mini

-----------------------------------------------FeZn35_relax.scf----------------------------------------------------
:FOR002:   2.ATOM         55.376         45.633         31.372
0.068 partial forces
:FOR002:   2.ATOM         67.590         56.196         37.556
0.052 partial forces
:FOR002:   2.ATOM         73.927         61.579         40.906
0.023 partial forces
:FOR002:   2.ATOM        125.826        105.571         68.460
-0.112 partial forces
:FOR002:   2.ATOM        132.626        111.224         72.242
-0.082 partial forces
:FOR002:   2.ATOM        136.570        114.077         75.085
0.012 partial forces
:FOR002:   2.ATOM        133.440        111.171         73.806
-0.016 partial forces
:FOR002:   2.ATOM        128.884        107.276         71.434
-0.027 partial forces
:FOR002:   2.ATOM        126.989        105.807         70.221
-0.026 partial forces
:FOR002:   2.ATOM        124.793        104.020         68.941
-0.019 partial forces
:FOR002:   2.ATOM        120.540        100.665         66.306
-0.014 partial forces
:FOR002:   2.ATOM        117.034         97.726         64.394
-0.027 partial forces
:FOR002:   2.ATOM        115.334         96.375         63.354
-0.024 partial forces
------------------------------------------------------------------------------------------------------------------------------


---------------------------------------FeZn35_relax.scf_mini
------------------------------------------------------
       :FOR002:   2.ATOM         10.382          8.314
6.217         -0.053 total forces
-------------------------------------------------------------------------------------------------------------------------------

I read the UG and notice that the case.scf_mini can be used to monitor the
relaxtion process and the above value in case.scf_mini shows there comes to
one relax structure. While the case.scf file shows the process of
self-consistent of one structure. However, there should not be such a huge
difference between the two files of the force on the same atom.

Any suggestion will be appriciated. Thank you in advanced!

Best regards,

--
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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