cell volume <= 0

[florenceporcher]

Hi, I'm running a test refinement on powder diffraction data on a Windows 10 PC with the 6.12.07 version of DISCUS. The code ends up with following error ( APPL Volume of unit cell <= zero -35 / MAC Error in macro line: 33 Level 1 ***). The same code/directory works perfectly on version 6.08.02 on a Linux Ubuntu PC. Refinement_X-pdf.zip

I don't see what can cause this error... Thank you for your help (and the software itself !), F.P.

[rneder]

Hi F.P., in macro "ref.PYN.discus.main.mac" in lines 3 to 7 you set the lattice parameters to "r[201]" to "r[206]" These values appear never to have been given a value, thus they are zero. Replace these lines with copies of "lat[1]=P_a100", etc that you use in the lines just prior to therm 3d. I'll have to check, but version 6.08.02 should not have populated the array "r[}" with the refinement parameters. Another issue, in PYN_powder.mac replace tthmin in line 10 with " set tthmin, 3.900", otherwise rounding errors occur (which I have to fix...)

Update notice, Adding a 2Theta zero shift with 2Theta_min in powder and the output menus at equal value messed up the 2Theta lower limit. The current user alternative is to set 2Theta _min in the powder mewnu to a smaller value. In the next release, DISCUS will adjust the lower limit automatically.

Sincerely Reinhard Neder

[florenceporcher]

Dear Reinhard,

Thank you very much. The corrected code works!

I thought the:

read stru CELL/PYN_Pm3m.stru in macro "ref.PYN.discus.main.mac" was populating the r[201]... values.

Best regards,

Florence

Florence Porcher Laboratoire Léon Brillouin UMR 12 CEA/CNRS Bâtiment 563, Centre d'Etudes Nucléaires, CEA/Saclay 91191 Gif-sur-Yvette cédex France Tel. : (+33) 1-69-08-93-73 / 62-29 Fax : (+33) 1-69-08-82-61

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De : Reinhard Neder @.***> Envoyé : mardi 13 décembre 2022 12:52:19 À : tproffen/DiffuseCode Cc : PORCHER Florence; Author Objet : Re: [tproffen/DiffuseCode] cell volume <= 0 (Issue #17)

Hi F.P., in macro "ref.PYN.discus.main.mac" in lines 3 to 7 you set the lattice parameters to "r[201]" to "r[206]" These values appear never to have been given a value, thus they are zero. Replace these lines with copies of "lat[1]=P_a100", etc that you use in the lines just prior to therm 3d. I'll have to check, but version 6.08.02 should not have populated the array "r[}" with the refinement parameters. Another issue, in PYN_powder.mac replace tthmin in line 10 with " set tthmin, 3.900", otherwise rounding errors occur (which I have to fix...) Sincerely Reinhard Neder

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[rneder]

Dear Florence, I'm glad to hear that the code is working now. I've corrected the 2Theta zero shift issue. The next release will automatically adjust internal 2Theta min and max is a 2Theta zero shift is applied. Best regards Reinhard