induce ghost band error.
Also we have achieved convergence of -0.34 with plain GGA and only with
MBJ potential we are getting the convergence problem and again plain GGA and
also GGA+U have not given
the proper electronic structure.
As far as the structure is concerned we are very much
is concerned the variation is only from
1.7 to 2.01 in the structure.
So far there is no energy equivalence between a local orbital and
overall energy parameter which can induce ghost band error.
Also we have achieved convergence of -0.34 with plain GGA and only
with MBJ potential we
shamikphy at gmail.com:
Dear Dr Peter Blaha and Dr Pascal,
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? The material is a ferrimagnetic transition
metal compound and a charge transfer insulator and the gap is between d and
O p states. Yes we have started MBJ potential calculation from the converged
GGA
tually known what the question is."
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
__
and the field direction in your case.inorb are compatible.
However, such an incompatibility would not imply that SO and external
field in ORB are incompatibel. At least I myself initialized SO (using
w2web) always BEFORE turning on any orbital potential and did at least
one SCF + save. Actually
As Gavin told you, one does not add a magnetic field but a magnetic energy to
the up and down parts of the potential.
I just wanted to know whether you thought about the added energy in comparison
to the magnetic energy of your system.
For example, in Fe you have a "magnetic energy" in
, 2015 at 2:33 PM, Fecher, Gerhard <fec...@uni-mainz.de>
wrote:
> As Gavin told you, one does not add a magnetic field but a magnetic energy
> to the up and down parts of the potential.
> I just wanted to know whether you thought about the added energy in
> comparison to the magne
, an allotrope of carbon.
on the page https://en.wikipedia.org/wiki/Graphite one finds
Graphite has a layered, planar structure. The individual layers are called
graphene. ...
Atoms in the plane are bonded covalently, with only three of the four potential
bonding sites satisfied. The fourth electron
covalently, with only three of the four potential bonding sites satisfied. The fourth electron is free to migrate in the plane, making graphite electrically conductive.
However, it does not conduct in a direction at right angles to the plane.
Maybe check the band structures of Graphite and Bi to fin
Dear Laurence, Xavier, Gerhard,
Thanks for your answers. After having digested everything, I can understand the
problem described in 'Thought 3' of my initial post now. I'll summarize the
answer underneath. The two other questions about the implementation of the
zigzag potential are still open
# run mode (only BOLTZ is supported)
0.15 # efcut. energy range of chemical potential
around efermi that is used
1000. 10. # Tmax, temperature grid
0.4 # Energyrange of bands given individual DOS
output sig xxx
TETRA
r. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Chouaib
AH
in general) modifies behavior of BP from being mostly
boron phosphide to phosporus boride, including a pressure range in
which
electrons behave as independent chemical items and we have an
electride.
[Phys. Rev. B 63 (2001) 125103, Polarity inversion in the electron
density of BP crystal, Paula Mo
In the scf file you find the volume:
LATTICE = B
:POT : POTENTIAL OPTION EX_PBE EC_PBE VX_PBE VC_PBE
:LAT : LATTICE CONSTANTS= 11.31946 11.79152 16.067781.5711.5711.571
:VOL : UNIT CELL VOLUME =1072.31280
and 11.31946 * 11.79152 * 16.06778 / 2
and we have
not used MSR1 mixing for mbj potential yet.
Sir, as far as the above discussion is concerned we might have our structure
wrong (need more accurate TEM analysis!) or Geometrical optimization may
solve the problem. But as we are now trying to experiment with test run we
mixing for mbj potential yet.
Sir, as far as the above discussion is concerned we might have our structure
wrong (need more accurate TEM analysis!) or Geometrical optimization may
solve the problem. But as we
are now trying to experiment with test run we and as it seems GGA+U can not
solve
eochem.tuwien.ac.at/events/ws2015/rolask_nmr.pdf
[4]http://susi.theochem.tuwien.ac.at/reg_user/textbooks/WIEN2k_lecture-notes_2
013/nmr-chemical-shift.pdf
[5]
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12904.html
[6]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11093.html
On 7/15/2017 4
tron-hole pair and excitonic
(correlation) effects can be very large.
XPS creates a free electron and a hole and although this is also not a
ground state, it is usually better described by groundstate DFT.
>From your chemical formulae one expects Tb3+, i.e. a fully occupied
spin-up 4f band
by groundstate DFT.
From your chemical formulae one expects Tb3+, i.e. a fully occupied
spin-up 4f band and a single 4f electron occupied in spin-dn.
Of course, PBE gives a metal and the 4f-dn states are pinned at EF.
An orbital potential can split these states and single out a single 4f
electron/atom
===
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
>
> Von: Wien [wien-boun...@ze
erhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von
shamik cha
problem, to be quite honest with you,
is that you have never actually known what the question is."
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical
cal Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Stefaan
Cottenier [stefaan.cotten...@ugent.be]
Gesendet: Mittwoch
===
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K.
.
[1] https://en.wikipedia.org/wiki/Landau_quantization
[2]
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01508.html
[3] http://susi.theochem.tuwien.ac.at/events/ws2015/rolask_nmr.pdf
[4]http://susi.theochem.tuwien.ac.at/reg_user/textbooks/WIEN2k_lecture-notes_2
013/nmr-chemical-shift.
the L M components in case.in2 ?
in D4h one has
0 0 2 0 4 0 4 4 6 0 6 4
in C4h one has some additional components
0 0 2 0 4 0 4 4 -4 4 6 0 6 4 -6 4
(the potential should always belong to the fully symmetric irrep a1g (a1), that
differ in D4h and C4h)
(Note the - sign does not m
hange the script then you should know what you are doing, usually
>> it helps to read the manual to find out what the commands mean
>> a basic knowledge on linux commands is also helpful, what means cp ?
>>
>
> I am sorry. cp just copy one file to other and I understood now it fr
a basic knowledge on linux commands is also helpful, what means cp ?
>
I am sorry. cp just copy one file to other and I understood now it from
Prof. Lyudmila's reply. I should not change it.
> Did you intend to run the scf cycles several times for the same structure
> ? I guess not.
&
that you have never actually known what the question is."
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
___
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