WIEN2k-FAQ: Converting pre-WIEN2k_03 cases to WIEN2k_03 style (supporting more than 99 atoms)

©2001 by P. Blaha, K. Schwarz and J. Luitz

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Problem: Version WIEN2k_02 (and earlier) supported only up to 99 atoms/cell. In order to be able to treat more atoms, the FORMAT of case.struct, case.clm* and case.in2* files had to be changed.

If you want to use version WIEN2k_03 (or later) for cases which were created with an earlier WIEN2k/WIEN97 version, you must change the FORMAT of these file.

Solution: Use the command: 100atomfix_lapw

Suppose you want to convert WIEN2k/case1, WIEN2k/case2 and WIEN2k/case3. You should change into the directory WIEN2k and run 100atomfix_lapw from there. It will change all required files in all 3 subirectories.

Peter Blaha,