||
FORCE_CONSTANTS有三个选项,一般情况下是FALSE。当要想得到FORCE_CONSTANTS时,在band.conf文件里设置FORCE_CONSTANTS=WRITE,该选项是表示FORCE_CONSTANTS直接从FORCE_SETS中计算出来。之后直接执行phonopy -p band.conf命令就可得到FORCE_CONSTANTS
(There are three values to be set, which are READ
and WRITE
, and .FALSE.
. The default is .FALSE.
. When FORCE_CONSTANTS = READ
, force constants are read from FORCE_CONSTANTS
file. With FORCE_CONSTANTS = WRITE
, force constants calculated from FORCE_SETS
are written to FORCE_CONSTANTS
file.)
来源Phonopy官网https://atztogo.github.io/phonopy/setting-tags.html#id5
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