[Wien] LaCo03 and Exact-exchange and Hybrid functionals for correlated electrons; and so problem

[Dima Vingurt]

Hi Wien2k community,

I am using wien2k version WIEN2k_11.1 (Release 5/4/2011) with ifort+ mkl in
Intel composer 2011.4.191 XE on ubuntu 10.04 LTS running on Intel core
i7-2600.
I am running LaCo03 spin  polarized calculation with different
exchange-correlation  potentials  in order to find optimal with respect to
the gap that is known to be narrow (approxim 0.5-0.7eV). I also want to add
hybrid functional and according to the user guide 4.5.7 I add case.ineece
with different alfa.

struct file;
---------------------------------------------------------------------
Title

R   LATTICE,NONEQUIV.ATOMS:  3167_R-3c

MODE OF CALC=RELA unit=ang

 10.244834 10.244834 24.538941 90.000000 90.000000120.000000

ATOM  -1: X=0.25000000 Y=0.25000000 Z=0.25000000
          MULT= 2          ISPLIT= 4
      -1: X=0.75000000 Y=0.75000000 Z=0.75000000
La         NPT=  781  R0=0.00001000 RMT=    2.0000   Z: 57.0

LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT= 4
      -2: X=0.50000000 Y=0.50000000 Z=0.50000000
Co         NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 27.0

LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.80220002 Y=0.69780000 Z=0.25000000
          MULT= 6          ISPLIT= 8
      -3: X=0.19779998 Y=0.30220000 Z=0.75000000
      -3: X=0.69780000 Y=0.25000000 Z=0.80220002
      -3: X=0.30220000 Y=0.75000000 Z=0.19779998
      -3: X=0.25000000 Y=0.80220002 Z=0.69780000
      -3: X=0.75000000 Y=0.19779998 Z=0.30220000
O          NPT=  781  R0=0.00010000 RMT=    1.5000   Z:  8.0

LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
  12      NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       1
 0 0-1 0.00000000
-1 0 0 0.00000000
 0-1 0 0.00000000
       2
 0-1 0 0.00000000
 0 0-1 0.00000000
-1 0 0 0.00000000
       3
 0 1 0 0.00000000
 0 0 1 0.00000000
 1 0 0 0.00000000
       4
 0 0 1 0.00000000
 1 0 0 0.00000000
 0 1 0 0.00000000
       5
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       6
 0 0-1 0.50000000
 0-1 0 0.50000000
-1 0 0 0.50000000
       7
 0 0 1 0.50000000
 0 1 0 0.50000000
 1 0 0 0.50000000
       8
-1 0 0 0.50000000
 0 0-1 0.50000000
 0-1 0 0.50000000
       9
 0-1 0 0.50000000
-1 0 0 0.50000000
 0 0-1 0.50000000
      10
 0 1 0 0.50000000
 1 0 0 0.50000000
 0 0 1 0.50000000
      11
 1 0 0 0.50000000
 0 0 1 0.50000000
 0 1 0 0.50000000
      12
----------------------------------------end of
file--------------------------

case.ineece
--------------------------------------
-8.0  2       emin natom
1 1 2         iatom nlorb lorb
2 1 2         iatom nlorb lorb
HYBR          HYBR / EECE mode
0.1-0.6           amount of exact exchange
-------------end of file-------------

As a result I calculated different DOS and I see no differences... band gap
is not seen-it comes out to be a metal  with different  exchange-correlation
 potentials and hybrid functional with different alfa (0.1 and 0.6). May be
somebody has an experience and can suggest something.


In addition I want to add spin orbit  calculations. When  performing   x
symmetso -up command I got following error (without SO I do not get this
error).
ERROR: negative position in rstruc. Please report
0.1u 0.1s 0:00.23 104.3% 0+0k 0+8800io 0pf+0w

I already did changes in code and recompiled as recommended here ;
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-May/014618.html.

How should I treat this error?
THANKS FOR REPLY IN ADVANCE
Dima Vingurt
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