Subject: CCL:Crystal Accuarcy

From: "C. J. Tymczak" <[email-masked]>
Date: Tue, 05 Jun 2001 12:53:13 -0600

Dear CCL'ers,

Does anyone know how to increase, in a consitent manner

the accuracy of Crystal98 ??

I have the Input deck below:

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

Diamond-2 STO-3G
CRYSTAL
0 0 0
227
3.57
1
6  0.1250000000     0.1250000000   0.1250000000
END
6 2
0 0 3 2.  1.
71.6168370      0.15432897
13.0450960      0.53532814
3.53051220      0.44463454
0 1 3 4.  1.
2.94124940     -0.09996723      0.15591627
0.68348310      0.39951283      0.60768372
0.22228990      0.70011547      0.39195739
99 0
END
DFT
BASIS
0
6 2
1 0 18  0.4445  143.2340
1 4 18  0.4445  143.2340
99 0
EXCHANGE
LDA
END
TOLINTEG
12 12 1 1 1
NOBIPOLA
END
1 0 1
TOLSCF
11 11
MAXCYCLE
50
FMIXING
40
END

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

I have tried to do this by decreasing the tolerences of the overlap and penetration of the colomb integrals
(from 7 to 14).  I do not get a consistent convergence of the total energy. Has anyone seen this and
What am I doing wrong ??

CJ Tymczak
=========================================================
|  Dr. C. J. Tymczak                                    |
|  Group T-12   MS 268                                  |
|  Los Alamos National Laboratory                       |
|  Phone:(505)-667-3881                                |
=========================================================