[Wien] SCF is not conversed in 11 iteration for TiC test case

[Dr. K. C. Bhamu]

Dear All wien2k users

I reinstalled the latest version of Wien2k (14.2) on lenovo i3 (4GB RAM)
64  bit with latest ifort and mkl library.
I tried to get SCF as mentioned in UG but the SCF is conversed in 14
iterations

With -cc 0.0001

I have selected the following parameters: 3% reduction, rkmax 7, lmax 10,
kpoint-1000 with Shift k-mesh y, Energy 2.0 in TiC.in1_st file,
instgen_lapw - no spin polarised, PBE96, -6.0.

When I click on *Prepare input files *then I got the following files

in0, in1, in2, inc and inm files generated.

I left unchecked -ec.

The following are the energy analysis:

Analysis of parameter:
:ENE :FER
in TiC.scf (showing last 10 / 1 lines)

--- ENE -----------
:ENE  : ********** TOTAL ENERGY IN Ry =        -1783.96353428
:ENE  : ********** TOTAL ENERGY IN Ry =        -1783.96497501
:ENE  : ********** TOTAL ENERGY IN Ry =        -1783.96268090
:ENE  : ********** TOTAL ENERGY IN Ry =        -1783.96263476
:ENE  : ********** TOTAL ENERGY IN Ry =        -1783.96261344
:ENE  : ********** TOTAL ENERGY IN Ry =        -1783.96261624
:ENE  : ********** TOTAL ENERGY IN Ry =        -1783.96261968
:ENE  : ********** TOTAL ENERGY IN Ry =        -1783.96262016
:ENE  : ********** TOTAL ENERGY IN Ry =        -1783.96262061
:ENE  : ********** TOTAL ENERGY IN Ry =        -1783.96262092
--- FER -----------
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7215751110
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7235424064
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7305559942
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7312026244
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7299098968
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7300270359
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7301998769
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7302566406
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7302677380
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7302878329
...............................................................................................

with -ec 0.0001

It SCF conversed into 9 iterations and energy analysis is as below:


--- ENE -----------
:ENE  : ********** TOTAL ENERGY IN Ry =        -1784.13380728
:ENE  : ********** TOTAL ENERGY IN Ry =        -1784.08745504
:ENE  : ********** TOTAL ENERGY IN Ry =        -1784.00297754
:ENE  : ********** TOTAL ENERGY IN Ry =        -1783.98554678
:ENE  : ********** TOTAL ENERGY IN Ry =        -1783.96353428
:ENE  : ********** TOTAL ENERGY IN Ry =        -1783.96497501
:ENE  : ********** TOTAL ENERGY IN Ry =        -1783.96268090
:ENE  : ********** TOTAL ENERGY IN Ry =        -1783.96263476
:ENE  : ********** TOTAL ENERGY IN Ry =        -1783.96261344

--- FER -----------
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6933434621
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6983570438
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7109073318
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7152568186
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7215751110
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7235424064
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7305559942
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7312026244
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7299098968


Plz help me how to overcome this problem so that my SCF also converse in 11
iterations.

With thanks and regards
Dr. Bhamu
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