Dear Mostefa,
I run your structure file under LSDA and it turned out to be metallic
(please see below). Is this what you have too?
Oleg
+++++++++++++ last iteration form BiCoO3.scf +++++++++++++
:KPT : NUMBER OF K-POINTS: 40
:GAP : -99999. Ry = -9999. eV ( metallic )
Bandranges (emin - emax) and occupancy:
:BAN00015: 15 0.055488 0.165506 2.00000000
:BAN00016: 16 0.113749 0.200816 2.00000000
:BAN00017: 17 0.131335 0.241349 2.00000000
:BAN00018: 18 0.183033 0.246160 2.00000000
:BAN00019: 19 0.191768 0.282319 2.00000000
:BAN00020: 20 0.201936 0.291997 2.00000000
:BAN00021: 21 0.272125 0.370843 2.00000000
:BAN00022: 22 0.415842 0.453655 2.00000000
:BAN00023: 23 0.440536 0.521746 1.98029924
:BAN00024: 24 0.448050 0.530518 1.59519522
:BAN00025: 25 0.448050 0.537939 0.42450554
:BAN00026: 26 0.523239 0.591985 0.00000000
:BAN00027: 27 0.606905 0.821999 0.00000000
:BAN00028: 28 0.770780 0.897447 0.00000000
:BAN00029: 29 0.823424 0.897447 0.00000000
:BAN00030: 30 0.936794 1.203061 0.00000000
Energy to separate low and high energystates: -0.07844
:NOE : NUMBER OF ELECTRONS = 48.000
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5066195849
:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
On 01/11/2013 12:58 PM, mostefa djermouni wrote:
Dear Oleg Rubel,
I have calculated the spontaneous polarization for BiCoO3 in tetragonal
structure, and then,
I have got different results between [0 - 2] range and [-1 - +1] range.
Please I have some questions:
- What is the significance of negative values of total polarization ?
- Why the values of P_x and P_y is not ~0 ?
- Is my calculation is true ?
Please find in attached files the BiCoO3.struct, BiCoO3.berrypi (for
non-centrosymmery case) and
BiCoO3.berrypi (for centrosymmery case).
NB: the spontaneous polarization of BiCoO3 in literature is: 179 uCm/
Thanks in advance.
-------------------------------------------------------
Mostefa DJERMOUNI
Modeling and Simulation in Materials Science Laboratory
University of Sidi Bel-Abbes
22000 Sidi Bel-Abbes, Algeria
Tel: +213 795 626 105
-------------------------------------------------------
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--
Oleg Rubel, PhD
Scientist, Thunder Bay Regional Research Institute
Adjunct Professor, Dept Physics, Lakehead University
290 Munro St, Thunder Bay, P7A 7T1, Ontario, Canada
Phone: +1-807-7663350
Fax: +1-807-3441948
E-mail: oru...@lakeheadu.ca
Homepage: http://www.tbrri.com/~orubel/
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