介绍guido fratesiunimi it罕见fratesti neb兄弟.pdfVIP

NEB:inputvariables

ToperformaNEBcalculation,inadditionaltovariablesforaSCFrun,specify:

(detailsinthefilePUT_PW)

CONTROL

calculation

=

“neb”=mandatory

...

nstep=optional

(0)

...

/

...

...

IONS

num_of_images=mandatory

CI_scheme=optional

(no­CI)

opt_scheme=optional

(quick­min)

ds=optional

(1.0)

first_last_opt=optional

(.FALSE.)

k_max=optional

(0.1)

k_min=optional

(0.1)

path_thr=optional

(0.05)

...

/

And...

NEB:inputvariables

ToperformaNEBcalculation,inadditionaltovariablesforaSCFrun,specify:

(detailsinthefilePUT_PW)

first_image=mandatory

X

0.00.00.0{

if_pos(1)

if_pos(2)

if_pos(3)

}

Y

0.50.00.0{

if_pos(1)

if_pos(2)

if_pos(3)

}

Z

0.00.20.2{

if_pos(1)

if_pos(2)

if_pos(3)

}

intermediate_image

1=optional

X

0.00.00.0

Y

0.90.00.0

Z

0.00.20.2

intermediate_image

...=optional

X

0.00.00.0

Y

0.90.00.0

Z

0.00.20.2

last_image=mandatory

X

0.00.00.0

Y

0.70.00.0

Z

0.00.50.2

Thenudgedelasticbandwillconnectfirst_imagetolast_image,passingclose

tointermediate_images,ifspecified.Otherwisestartswithalinearinterpolation.

NEB:output

Filesintheworkingdirectory(./):

➔prefix.path=filecontainingdatarequiredtorestartaNEBcalculation

➔prefix.axsf=filecontainingthepathinxcrys