Re: [sdpd] Help on ITO input file

[Armel Le Bail <armel...@fluo.univ-lemans.fr>]

>The input format for 2Theta values in ITO is F10.5.
>As I see, the problem is in the extra spaces before the
>2Theta values in the input file.

If using ITO13 available at :
http://www.cristal.org/also.html
then, there is also a problem in the 2nd line which should be :

9009 1 1 1             1.54056                                        4.00

instead of :

9009 1 1 1             1.540598                         4.0

That line is formatted. The wavelength should also be given
as F10.5 format. In the above case, LINCO=9...

C  21-30   F10.5   WAVEL   1.54060  WAVELENGTH
C  31-32    I2     LINCO    0       NUMBER OF GIVEN LINE COMBINATIONS
C                                   FOR THE 2-DIMENSIONAL SEARCH
C                                   IF LINCO>0, THE LINECOMBINATIONS ARE
C                                   READ (4F10.2) AFTER THE LINES DECK.
C                                   TERMINATION BY A BLANK CARD (OR ZERO

Moreover, the molecular weight is given 4.0 :

C  51-60   F10.5   WMOL    0.0      MOLECULAR WEIGHT.

The tolerance TOLG should be given at columns  71-78

Best,

Armel Le Bail