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[ÇóÖú] BoltzTrap ÔõôÓã¿Óë VASPµÄ½Ó¿ÚÔõôÓã¿ È«ÊÇÒɻ󰡣¬Çóǰ±²Ö¸½Ì ÒÑÓÐ1È˲ÎÓë

¸÷λǰ±²£¬ÎÒ×î½ü¸Õ²Å¿ªÊ¼ÓÃBoltzTrap, ºÃ²»ÈÝÒ׸ø±àÒëÁË£¬ÏëÔËÐÐһϰüÀï×Ô´øµÄtests£¬½á¹û·¢ÏÖ userguide ÀïÃæµÄÃüÁpath to BoltzTrap"/src/x trans BoltzTraP£¬ ²»ºÃÓá£ÔËÐÐÍêÈçÏ£º
>>> (x_trans) command BoltzTrap does not exist -> exit
USAGE:        ../../src/x_trans PROGRAMNAME [flags]
PURPOSE: makes def files for BoltzTraP
FLAGS:
-f FILEHEAD ->        FILEHEAD for path of struct & input-files
-t/-T ->        suppress output of running time
-h/-H ->        help
-d    ->        create only the def-file
-up   ->        runs up-spin
-dn   ->        runs dn-spin
-so   ->        runs lapw2/optic/spaghetti with def-file for spin-orbit calc.
USE: x -h PROGRAMNAME   for valid flags for a specific program
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2Â¥: Originally posted by mazuju028 at 2014-07-18 17:25:21
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