Mathematical presentation of an input file  [SOLVED]

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Mathematical presentation of an input file

Postby Serge » Tue May 14, 2013 4:32 am

Hello Ladies and Gentlemen scientists.

The source code of Abinit looks too hard for perception of unenlightened people to sort all out at once.
Please, prompt me what books or maybe whose advice could help to present the following input file in mathematical symbols within reasonable.

Thanks!
With respect,
Serge.

The input file:
Code: Select all
# Definition of the unit cell
acell 3*4.746 angstrom
angdeg 3*57.23
chkprim 0

# Definition of the occupation number
#occopt 1
tsmear 0.04

# Definition of the k-point grid
kptopt 1
ngkpt 1 1 1
nshiftk 1
shiftk
0.0 0.0 0.0

# Definition of the atom types
ntypat 1
znucl 83

# Definition of the atoms
natom 9
typat 9*1
xangst
 0        0       0
 4.1663  -2.2730  0
 4.1663   2.2730  0
 8.3326   0       0
 2.9263   0       3.7365
 7.0926  -2.2730  3.7365
 7.0926   2.2730  3.7365
11.2589   0       3.7365
 5.6295   0       1.8682

# Exchange-correlation functional
#ixc 9

# Definition of the planewave basis set
ecut 20
ecutsm 0.05

# Definition of the SCF procedure
nstep 50
tolvrs 1.0d-5
iscf 7

# Definition of the spin-polarization
nsppol 2
#npulayit 20

# Definition of the electric field
berryopt 4
efield 3*0.0001
#nband 45
nbdbuf 0

occopt 2
occ 23*1.0
    22*1.0
charge 43
nband 45*1


The pseudopotential file:
Code: Select all
Hartwigsen-Goedecker-Hutter psp for Bi,  from PRB58, 3641 (1998)
   83   5  010605 zatom,zion,pspdat
 3 1   2 0 2001 0  pspcod,pspxc,lmax,lloc,mmax,r2well
  0.605000    6.679437    0.000000    0.000000   0.000000 rloc, c1, c2, c3, c4
  0.678858    1.377634   -0.513697   -0.471028          rs, h11s, h22s, h33s
  0.798673    0.655578   -0.402932    0.000000          rp, h11p, h22p, h33p
              0.305314   -0.023134    0.000000                          k11p, k22p, k33p
  0.934683    0.378476    0.000000    0.000000          rd, h11d, h22d, h33d
              0.029217    0.000000    0.000000                          k11d, k22d, k33d
  0.000000    0.000000    0.000000    0.000000          rf, h11f, h22f, h33f
              0.000000    0.000000    0.000000                          k11f, k22f, k33f
Serge
 
Posts: 25
Joined: Wed Apr 24, 2013 5:48 am

Re: Mathematical presentation of an input file  [SOLVED]

Postby ilukacevic » Tue May 14, 2013 8:30 am

Hi!

You could start with a paper on ABINIT project. You have it on the ABINIT web site. After that, you could study all the references therein (and probably then all the references within those).
A book by R. Martin "Electronic structure..." is also a good start.

Best regards,

Igor L.
ilukacevic
 
Posts: 271
Joined: Sat Jan 16, 2010 1:05 pm
Location: Dept. of Physics, University J. J. Strossmayer, Osijek, Croatia


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