PMT:For users of older versions

出典: Scratchpad Wiki

lm-7.0 (Ver.7) is essentially the same as lm-6.17(Ver.6). However, Ver.7 uses a new input system. Preliminary documentation for the new input system is given in MarksOriginalDoc/input.pdf. The old input system is found in MarksOriginalDoc/input-file-style.txt.

[編集] (a)Bug fix for enu

In previous versions, enu, at which energy we solve the ratidal Schr?dinger eq, did not point at the center of gravity of the occupied state, though it had somehow worked. This new bug-fix allows stable convergences.

NOTE: To use this new bug fix, set OPTION_PFLOAT=1 in ctrl file (explained later) . We think this option should be used.

[編集] (b) APW+MTO (the PMT method)

"Minimum MTO basis" plus "APW(cutoff by \approx 3 to 5)" Ry can give a reasonable and better result instead of old lmf.

[編集] ### Caution. ###

Note that your ctrl file for old version must be modified a little. To do it, you can use "lm67 {extension of ctrl file}" to see what is necessary to convert old ctrl file. "lmf --input" show what input are used now.