OPTGEOM for RUNCONFS

Igor12

Hello!
Help with the problem! When you try to run geometry optimization for configurations, only the geometry optimization of the original connection is started. I am attaching a view of a part of the input file, as it is all set.

CRYSTAL
0 0 0
194
3.065 17.656
4
22    0        0        0.5
14    0        0        0.75
22    0.666666 0.333333 0.364919
6     0.333333 0.666666 0.427507
SCELCONF
1 0 0
0 1 0
0 0 1
RUNCONFS
ATOMSUBS
22 273
END
OPTGEOM
MAXCYCLE
500
END
END

aerba

Hi,

Before running the actual single-point or geometry optimization calculations on the configurations with RUNCONFS, a list of configurations needs to be generated by use of the CONFRAND option. The list of generated configurations is saved into a file CONFIGURATIONS.DAT that is then read by the next RUNCONFS calculation.

Let us go through this step-by-step. I take your system as an example.

First, you would setup an input for the CONFRAND calculation. For instance:

Title
CRYSTAL
0 0 0
194
3.065 17.656
4
22 0 0 0.5
14 0 0 0.75
22 0.666666 0.333333 0.364919
6 0.333333 0.666666 0.427507
SCELCONF
1 0 0
0 1 0
0 0 1
CONFRAND
1
5
2
END

Here I am selecting just one crystallographic site for substitution, specified by atom number 5, which is a Ti atom. Given the symmetry of this system, that atom has a multiplicity of 4 (i.e. there are other 3 Ti atoms symmetry-related to it). This can be inspected from here (in bold the selected atoms, in italic its symmetry-equivalents):

 N. ATOM EQUIV AT. N.          X                  Y                  Z

   1   1   1   22 TI    0.00000000000E+00  0.00000000000E+00 -5.00000000000E-01
   2   1   2   22 TI    0.00000000000E+00  0.00000000000E+00  0.00000000000E+00

   3   2   1   14 SI    0.00000000000E+00  0.00000000000E+00 -2.50000000000E-01
   4   2   2   14 SI    0.00000000000E+00  0.00000000000E+00  2.50000000000E-01

 **5   3   1   22 TI   -3.33334000000E-01  3.33333000000E-01  3.64919000000E-01**
  *6   3   2   22 TI    3.33334000000E-01 -3.33333000000E-01 -1.35081000000E-01
   7   3   3   22 TI    3.33333000000E-01 -3.33333000000E-01 -3.64919000000E-01
   8   3   4   22 TI   -3.33333000000E-01  3.33334000000E-01  1.35081000000E-01*

   9   4   1    6 C     3.33333000000E-01 -3.33334000000E-01  4.27507000000E-01
  10   4   2    6 C    -3.33333000000E-01  3.33334000000E-01 -7.24930000000E-02
  11   4   3    6 C    -3.33333000000E-01  3.33334000000E-01 -4.27507000000E-01
  12   4   4    6 C     3.33334000000E-01 -3.33333000000E-01  7.24930000000E-02

The last input parameter of CONFRAND, which I set to 2, determines how many of these 4 Ti atoms will be substituted.

By running it you get the following output:

*******************************************************************************
  SUBSTITUTIONS AT SITES (LABELS) : 
    5    7    6    8
  **********************************            COMPOSITION :          2 /   4
  **********************************          NUMBER OF SIC :                3
 *******************************************************************************
 --->              1      SIC  FOUND AT TRY              1   -   CONFIGURATION 
   0   0   1   1
   MULTIPLICITY      2   -   RANK           1   -   CANONICAL RANK           1
 --->              2      SIC  FOUND AT TRY              2   -   CONFIGURATION 
   1   0   1   0
   MULTIPLICITY      2   -   RANK           5   -   CANONICAL RANK           2
 --->              3      SIC  FOUND AT TRY              4   -   CONFIGURATION 
   1   0   0   1
   MULTIPLICITY      2   -   RANK           3   -   CANONICAL RANK           4
 *******************************************************************************
                   3      SIC  FOUND  AFTER              4       TRIES
 *******************************************************************************

that is 3 symmetry-independent configurations (SICs) are found and stored in the external file CONFIGURATIONS.DAT.

At this point you are ready to run a RUNCONFS calculation (note that the CONFIGURATIONS.DAT file generated at the previous step needs to be placed inside the scratch folder of the new job). For instance with:

Title
CRYSTAL
0 0 0
194
3.065 17.656
4
22 0 0 0.5
14 0 0 0.75
22 0.666666 0.333333 0.364919
6 0.333333 0.666666 0.427507
SCELCONF
1 0 0
0 1 0
0 0 1
RUNCONFS
ATOMSUBS
22 273
END

In this case I ask to substitute Ti with Ta.

Hope this helps,

Igor12

aerba, Thank you very much for your reply!

Unfortunately, I don't speak English very well, which is why I may have phrased my question incorrectly.

My question was that the function OPTGEOM does not work correctly with RUNCONFS. I had already tried the steps you suggested.

However, I was able to figure out the problem. For geometric optimization, I just needed to specify the keyword more correctly:

CRYSTAL 
0 0 0 
194 
3.065 17.656
4
22    0        0        0.5
14    0        0        0.75
22    0.666666 0.333333 0.364919
6     0.333333 0.666666 0.427507
SCELCONF
1 0 0
0 1 0
0 0 1
RUNCONFS
ATOMSUBS
22 273
OPTGEOM
MAXCYCLE
500
ENDOPT
END
END

I'll leave it here, maybe it will be useful to someone in the future.

Nevertheless, thank you very much for your responsiveness