[Wien] Convergence problem for the slab calculation!

[蔡 孟秋]

Dear wien2k user

As a test, I am calculating the BaTiO3 surface with nine layers slab and 
the same thickness vacuum. I used a Rkmax of 7 and gmax of  14 with the 
mixing coefficient of 0.1 and even 0.01. Moreover, I correct the 
E-parameters in case.in1 to replace all "0.3" by appropriate values 0.1 
(below our EF about 0.25). But I get energy oscillations in the scf cycle.
:ENE  : ********** TOTAL ENERGY IN Ry =      -177777.148950
:ENE  : ********** TOTAL ENERGY IN Ry =      -177776.243123
:ENE  : ********** TOTAL ENERGY IN Ry =      -177776.971894
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -177775.571717
:ENE  : ********** TOTAL ENERGY IN Ry =      -177775.294152
:ENE  : ********** TOTAL ENERGY IN Ry =      -177775.176350
:ENE  : ********** TOTAL ENERGY IN Ry =      -177775.170225
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -177775.117307
:ENE  : ********** TOTAL ENERGY IN Ry =      -177775.182107
:ENE  : ********** TOTAL ENERGY IN Ry =      -177775.115802
:ENE  : ********** TOTAL ENERGY IN Ry =      -177775.106464
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -177775.124568
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -177775.107141
:ENE  : ********** TOTAL ENERGY IN Ry =      -177775.191016
:ENE  : ********** TOTAL ENERGY IN Ry =      -177775.104630
:ENE  : ********** TOTAL ENERGY IN Ry =      -177775.107498
:ENE  : ********** TOTAL ENERGY IN Ry =      -177775.241324
:ENE  : ********** TOTAL ENERGY IN Ry =      -177775.097320
:ENE  : ********** TOTAL ENERGY IN Ry =      -177775.095030
:ENE  : ********** TOTAL ENERGY IN Ry =      -177775.119517


Could exist any other problem?

Thank you!! for your time and advise.

Dr. Cai

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