## Mathematical presentation of an input file[SOLVED]

Moderators: jzwanzig, jolafc

### Mathematical presentation of an input file

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 cellacell 3*4.746 angstromangdeg 3*57.23chkprim 0# Definition of the occupation number#occopt 1tsmear 0.04# Definition of the k-point gridkptopt 1ngkpt 1 1 1nshiftk 1shiftk0.0 0.0 0.0# Definition of the atom typesntypat 1znucl 83# Definition of the atomsnatom 9typat 9*1xangst 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  3.736511.2589   0       3.7365 5.6295   0       1.8682# Exchange-correlation functional#ixc 9# Definition of the planewave basis setecut 20ecutsm 0.05# Definition of the SCF procedurenstep 50tolvrs 1.0d-5iscf 7# Definition of the spin-polarizationnsppol 2#npulayit 20# Definition of the electric fieldberryopt 4efield 3*0.0001#nband 45nbdbuf 0occopt 2occ 23*1.0     22*1.0charge 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]

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