Re: [Wien] Volume optimisation

The error says: Fortran runtime error: Bad integer for item 1 in list input So you typed in a floating point number instead of an integer Am 20.05.2023 um 07:12 schrieb Neetu Malik: Getting below error *** GENERATES STRUCT-FILES AND

Re: [Wien] Volume optimisation

I'd recommend to use   optimize_abc (see UG), and to run this script for different angles gamma. Am 20.05.2023 um 07:09 schrieb Neetu Malik: Dear Team, Please guide me how to optimise volume for monoclinic structure. I have selected option 7 in xoptimise. Please guide how many structures

Re: [Wien] Volume optimisation

Getting below error *** GENERATES STRUCT-FILES AND optimize.job PLEASE CHOOSE ONE OF THE FOLLOWING FEATURES: [1] VARY VOLUME with CONSTANT RATIO A:B:C [2] VARY C/A RATIO with CONSTANT VOLUME (tetr and hex lattices) [3] VARY C/A RATIO with CONSTANT

[Wien] Volume optimisation

Dear Team, Please guide me how to optimise volume for monoclinic structure. I have selected option 7 in xoptimise. Please guide how many structures should i specify. Thankyou ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at