Work function calculations

Message

cappri · #1 Post by **cappri** » Wed Feb 19, 2014 1:40 pm

Please check my INCAR file: I want to analyze the calculations but have no idea how to extract the data from LOCPOT and ELFCAR files. If anyone can guide me about this would be highly appreciated.
----------------------------------------------------------------------
# Regular
SYSTEM = slab
ISYM = 100
NSW = 0
EDIFF = 0.1E-4
EDIFFG = -0.01
ENCUT = 450
GGA = RP
LWAVE = .TRUE.
LCHARG = .FALSE.
PREC = HIGH
ISIF = 0
LELF=.TRUE.
LVTOT=.TRUE.
LDIPOL=.TRUE.
IDIPOL = 3
# ISPIN = 2

# Speedup
NPAR = 4
NSIM = 4
IALGO = 48
LPLANE = .TRUE.
LREAL = Auto

# Optiizers
IBRION = 3
POTIM = 0.0
IOPT = 2
MAXMOVE = 0.2
# TIMESTEP = 0.1
# FTIMEMAX = 1.0
# FTIMEDEC = 0.5
# FTIMEINC = 1.1
# FALPHA = 0.1
# FALPHADEC = 0.99
# FNMIN = 5
# ILBFGSMEM = 20
# LGLOBAL = .TRUE.
# INVCURV = 0.01
# LLINEOPT = .FALSE.
FDSTEP = 5E-3

<span class='smallblacktext'>[ Edited ]</span>

alex · #2 Post by **alex** » Wed Feb 19, 2014 4:21 pm

You would need a programm called vtotav.f, which makes an average of the potential over x and y. Resulting in a 1D potential along z.
In z you need to have a surface! No work function in a 3D bulk system! Sorry. ;-)

Cheers,

alex

cappri · #3 Post by **cappri** » Wed Feb 19, 2014 7:17 pm

Ohhh its my mistake I did not change the name,,, but it is slab not bulk,,,,,,Alex do you know how to get this programm? as I am new VASP user so if you could elaborate that how to analyse the data obtained for WF calculations

alex · #4 Post by **alex** » Thu Feb 20, 2014 9:38 am

Hi cappri,

it's explained here:
http://www.vasp.at/vasp-workshop/slides/handsonIII.pdf
page 20.

A similar tool you'll find here:
https://github.com/WMD-Bath/Workfunctio ... ction_v2.f

It should do the trick.

Good luck!

Cheers,

alex

cappri · #5 Post by **cappri** » Thu Feb 20, 2014 12:27 pm

Hi Alex,
Since I am new user of VASP, I dont know how to use it. I have LOCPOT and ELFCAR files in my main directory, How to get function_v2.f and how to execute it. I know I am ignorant but with your kind help I will atleast learn something good!

Javed Hussain

alex · #6 Post by **alex** » Thu Feb 20, 2014 2:08 pm

Hi Javed,

is there nobody around to show you how to compile a program?

Please try

gfortran workfunction_v2.f -o wf.x

and then 'path to wf.x'/wf.x in your LOCPOT dir ...

Cheers,

alex

cappri · #7 Post by **cappri** » Thu Feb 20, 2014 5:59 pm

Yes I got it

thanx a lot
<span class='smallblacktext'>[ Edited Thu Feb 20 2014, 06:00PM ]</span>