Useful information from an object

Serge · Post by **Serge** » Wed Jun 05, 2013 8:56 am

Hello All.

I have been puzzled by a question relative to what kind of Abinit basic parameters I need to add to the input file represented below in order to receive useful information from output files as much as possible.

Please, prompt, what are the parameters necessary to set, et to what do I need to pay attention especially for program correct work?

Many thanks!

Serge.

This is the, properly set to work, input file of semimetal Bi:

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 2 2 2
nshiftk 4
shiftk
0.0  0.0  0.0
0.25 0.25 0.25
0.5  0.5  0.5
0.75 0.75 0.75

# 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 ( -- with or without)
berryopt 4
efield 3*0.0001
#nband 45
nbdbuf 0

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

And this is its pseudopotential:

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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

jzwanzig · Post by **jzwanzig** » Sat Jun 08, 2013 10:07 pm

You have a number of odd features in this input file, most notably that you are trying to compute finite e-field with berry phase in the presence of tsmear--but this method requires no empty or partially filled bands. Also very strange is that you have the total charge of the cell set to 43, which will be very unstable, and is certainly incompatible with berry phase. Have you done all the tutorials relevant to berry phase and finite electric field? What is it that you are trying to calculate, anyway?

Serge · Post by **Serge** » Mon Jun 10, 2013 1:15 pm

Thank you to the answer. I try, in sum, to learn to compute electrical conductivity of metals (or semimetals). To achieve it, I suggest that I need to make computation at first by giving electrical field, after to use the "conducti" tool. I understand you that the working code presented here is not quite proper, so I am thinking about how to make it proper.

The tutorials on such questions I began to look through just only because of not knowing about their existing.

If you have any advices, please, prompt.

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