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 : -9. Ry = -.eV ( metallic )
Bandranges (emin - emax) and occupancy:
:BAN00015: 150.0554880.165506 2.
:BAN00016: 160.1137490.200816 2.
:BAN00017: 170.1313350.241349 2.
:BAN00018: 180.1830330.246160 2.
:BAN00019: 190.1917680.282319 2.
:BAN00020: 200.2019360.291997 2.
:BAN00021: 210.2721250.370843 2.
:BAN00022: 220.4158420.453655 2.
:BAN00023: 230.4405360.521746 1.98029924
:BAN00024: 240.4480500.530518 1.59519522
:BAN00025: 250.4480500.537939 0.42450554
:BAN00026: 260.5232390.591985 0.
:BAN00027: 270.6069050.821999 0.
:BAN00028: 280.7707800.897447 0.
:BAN00029: 290.8234240.897447 0.
:BAN00030: 300.9367941.203061 0.
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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