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2Â¥: Originally posted by δ°¶ÍöÁé at 2017-11-16 01:30:56
È·ÈÏIMAGEÖµ£»È·Èϵ÷ÓúËÐÄÊýÊDzåµãÊýµÄÕûÊý±¶

ÄúºÃ£¬¸ÐлÄú»Ø¸´£¬ÎÒÔÚÍøÕ¾ÉÏ¿´µÄINCARµÄ²ÎÊýÒâÒåÀïÃæ£ºIMAGES ±íʾ Number of NEB images between the fixed endpoints ¡£Õâ¸öÎÒûÓÐÌ«¶®£¬ÎÒ֮ǰÉèÖõÄÊÇ1£¬ºóÃæ¸Ä³ÉÁË4£¬Ò²½«µ÷Óú˵ÄÊýÄ¿¸Ä³ÉÁ˲åÈëµãµÄÕûÊý±¶¡£Ìá½»ÈÎÎñºó¿ÉÒÔ¼ÆË㣬ÿ¸öÎļþ¼ÐÀï¶¼½øÐÐÁ˼ÆË㣬µ«ÊÇÔڲ鿴ÿ¸öÎļþ¼ÐÖеÄOUTCARʱ£¬²¢Ã»ÓгöÏÖreached required accuracy£¬¶øÊÇ VTST: version 3.1, (03/28/14)

CHAIN: initializing optimizer

OPT: Using LBFGS optimizer
OPT: LBFGS, Init
OPT: LBFGS, MEMORY             20
OPT: LBFGS, IMAGES              4
OPT: LBFGS, MAXMOVE      0.200000
OPT: LBFGS, LGLOBAL      T
OPT: LBFGS, INVCURV      0.010000
OPT: LBFGS, LLINEOPT      F
OPT: LBFGS, FDSTEP       0.005000
OPT: LBFGS, LAUTOSCALE      T
OPT: LBFGS, DAMPING      2.000000

CHAIN: Read ICHAIN            0
CHAIN: Running the NEB
NEB:          SPRING     -5.000000
NEB:          LCLIMB      T
NEB:     LTANGENTOLD      F
NEB:           LDNEB      F
NEB:        LDNEBORG      F
NEB:        LNEBCELL      F
NEB:          EFIRST      0.000000
NEB:           ELAST      0.000000

POSCAR: Cu   C                                 
  positions in direct lattice
  No initial velocities read in
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