imized for exact exchange only.
Then I looked to UG and in table 7.4 and 7.6 where I got the information for
EX_xx and VX_xx only. So I considered EC_xx and VC_xx should be EC_NONE and
VC_NONE, respectively.
Regards
Fatima
On Mon, May 15, 2017 at 5:22 PM, Fecher, Gerhard
mailto:fec...@uni
e where I have mistaken? My thermoelectric properties are quite
different that reported in test case.
Warm regards
Fatima
On Mon, May 15, 2017 at 12:24 PM, Fecher, Gerhard
mailto:fec...@uni-mainz.de><mailto:fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>>>
wrote:
If I read th
ent that reported in test case.
Warm regards
Fatima
On Mon, May 15, 2017 at 12:24 PM, Fecher, Gerhard
mailto:fec...@uni-mainz.de>> wrote:
If I read the code correctly then options 15, 25, and 26 should still be
related to the functional of Engel and Vosco
Ciao
Gerhard
DEEP THOUGHT in D. A
just a question, why do you expect a metal to be a diamagnetic material ?
please check your input files whether or not they are correct
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually kno
If I read the code correctly then options 15, 25, and 26 should still be
related to the functional of Engel and Vosco
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the questio
spin-polarized calc. and an external field.
>> Usually this part is paramagnetic. And then you have to see, which
>> part dominates
>>
>> See also our NMR package.
>>
>> Am 08.05.2017 um 16:28 schrieb Fecher, Gerhard:
>>> I am afraid that this question ca
nd that the non-magnetic phase is the most
stable. so how can I know if the studied material is a paramagnetic or
diamagnetic material?
Thank you in advance
2017-05-08 8:06 GMT+02:00 Fecher, Gerhard
mailto:fec...@uni-mainz.de>>:
What distinguishes a paramagnetic from a diamagnetic mate
This might give rise to a "philosophical" question: What is the space ocupied
by the topmost layer ?
To use the DOS of the atoms in the "topmost" layer will neglect the
interstitial between the atoms, that is, the DOS will be not the one of the
complete
"topmost" layer but only the one inside t
is ~4.1Ang.
Let me do an another calculation and see how results are changing.
Thank you Sir,
Regards
Fatima
On Mon, May 8, 2017 at 11:13 AM, Fecher, Gerhard
mailto:fec...@uni-mainz.de>> wrote:
are you sure that this is CsCl ?
I always thought that CsCl is simple cubic with a=4.1 AA (and no
What distinguishes a paramagnetic from a diamagnetic material ?
a) at zero magnetic field the induced magnetic moment is zero for both
b) at external magnetic field the induced magnetiuc moment is parallel /
antiparallel to the applied field.
c) both is true
d) none is true
There was already a di
are you sure that this is CsCl ?
I always thought that CsCl is simple cubic with a=4.1 AA (and not fcc like
NaCl), isn't it.
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the q
You installed Wien2k
You started W2web
You had to give a user id and a password and typed it in
And now you ask the forum about the user id and the password ?
Thanks, its April 1st
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest w
NO you cannot make such a conclusion,
it would imply that always the method is correct that gives the largest band
gap, this is nonsense.
What is the band gap from experiment ?
I guess it is not known because the compounds do not exist, do they ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhi
for this purpose I made my own k-lists by hand
and used the energies from the band structure (case.spaghetti_ene);
principally one can also use the case.energy files if one has a proper k-list.
What to use may depend on the format you like to have for the method you use to
analyse the E(k) depende
Just a reminder, the elastic constants are calculated from second derivatives
of the energy,
therefore, the energy needs to be well converged also with respect to k points
and plane waves.
As Peter told, the RMS=0 sounds tempting, however, the error of a fitted
parameter is
proportional to 1/(
nts or one point as
indicated in the paper of G. K. H. Madsen and P. Novak?
thank you in advance
2017-03-27 16:25 GMT+02:00 Fecher, Gerhard
mailto:fec...@uni-mainz.de>>:
"The two calculations converged but with more than 100 iteration (bad
convergence)"
==> did you start the
value of RKmax = 5,
Can I force the calculation to 1000 Point for example and RKmax = 8.
2017-03-27 8:16 GMT+02:00 Fecher, Gerhard
mailto:fec...@uni-mainz.de>>:
your calciulataion is not converged with respect to the number of k-points
and/or plane waves, is it ?
Ciao
Gerhard
DEEP THOUGHT in
your calciulataion is not converged with respect to the number of k-points
and/or plane waves, is it ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
I would occupy the state with j=3/2 rather than the one with j=5/2 because it
has the lower energy, isn't it ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
youre welcome,
I have just nothing better to do
Ciao
Gerhard
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwie
Dear anonymous,
please READ on the Wien2k webpage the section "registered users";
WIEN2k-Textbooks: Notes about constraint LDA calculations to determine U by G.
Madsen and P. Novak
do the same for the 4f states, that is done in the description for the d
states.
___
The answer does not change
==> !!! or use on the Wien2k webpage the section "registered users";
WIEN2k-Textbooks: Notes about constraint LDA calculations to determine U by G.
Madsen and P. Novak
that explains how to do it.
.. or you may read the papers of many authors including me for c
For Gd you may use the value suggested by the template,
for other elements with partially filled 4f or 5f shells (rare earth and
actinides) you may have to cross check with experimental values of the measured
4f/5f photoelectron spectra
(vary U to see that the f binding energy corresponds to the
maybe this helps
from Wikipedia
In computing, a bus error is a fault raised by hardware, notifying an operating
system (OS) that a process is trying to access memory that the CPU cannot
physically address: an invalid address for the address bus, hence the name. In
modern use on most architectur
>From your description, it seems you changed only the case.inso but you did not
>do a full SO initialisation (symmetso, kgen, etc.), did you ?
By the way, calculation of magnetic anisotropy is a matter of brute force with
respect to number of k points etc., and I think that 9 k points only are b
Note that some segmentation faults (SIGSEGV error) are not from the compiler
but from the pthread library (not compiler but linux specific)
usually this should not appear in dymamic linking
it appears also that dynamically (!!) linking leads to problems if the
libpthread on the computer where you
This issue was recently discussed
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14791.html
Please search the mailing list
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually kn
Did you read and understand
https://en.wikipedia.org/wiki/Local-density_approximation ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
===
Do you mean x_lapw or x lapw ? Sometimes an underscore makes a difference !
and what was the difference between x lapw1 -eece and x lapw1, when you tried
it ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you ha
r can I go directly to volume
optimization with "runsp lapw -orb -so" skipping the three steps I mentioned
above.
I am sorry for my basic questions. Your answer helps me to do this correct.
Thank you in advance
Chami
On Thursday, January 12, 2017 2:08 PM, "Fecher, Gerhard&
Did you read the manual ?
Which switches do you need for LDA + U etc. calculations ?
Why don't you use them ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
=
Did you read the Wien2k manual and did you check on the Wien2k webpage under
WIEN2k-Registered Users ==> Unsupported software goodies ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually know
I guess one first needs to know why the nn problem occurs,
then the solution of the problem is much simpler.
I would NEVER compare calculations with different RMT settings !
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
It seems you still do not know what the nn error is telling you.
How much is the nearest neighbour distance reduced when you reduce from the
initial structure the volume by 15 % and afterwards c/a by 9%
(My guess would be more than 10%)
(in addition what happens if you shift the atom with the fre
what switches do you usually use when you run a LDA+U calculation ?
why don't you use them here if you like to do a LDA+U calculation ?
you have a NN error, when does this error occur in general ?
how much did you reduce the rmt's and what is the nearest neighbour distance
for the structure with
you have only 8 symmetry operations, I would expect 16 !
how much did you reduce the rmt's and what is the nearest neighbour distance
for the structure with smallest volume
is the struct file the original one ?
any warnings during initialisation ?
did you run a scf cycle for the structure ? Doe
em, it may take too much
time. So that's why I asked for any other solutions.
Do have any idea why I am getting overlapping in colum data after each 15-20
rows?
Sincerely
Bhamu
On 04-Jan-2017 12:10 PM, "Fecher, Gerhard"
mailto:fec...@uni-mainz.de>> wrote:
Why not simply u
Why not simply using Data--Export--ASCII in (XM)Grace ?
Works in Linux, Windows, and most probably also in iOS.
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
8/3=2.4 ?
In general, just to remove one atom in such a small supercell will give not
realy good results
As it would lead to artificial symmetry, therfore, use better larger supercells
and remove several atoms
from different sites and finally average over various different configurations
Ma
Hallo Elias,
thanks for the answers.
Meanwhile I checked, the error does not appear with GNU make 4.0
seems we should update our Cluster a little bit, I have to check which of our
Computers are affected.
Personally I like more to tell make which files I like to have compiled instead
of using an
I think you got that completely wrong
the criterion means that the scf cycle stops when the values are better than
those given in ec and /or cc
it can never stop precisely at the number you give
However, you never told which values you gave and which ones were reached, so
what ?
Ciao
Gerhard
D
Physics of Solids
01187 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Fecher,
Gerhard [fec...@uni-mainz.de]
Gesendet: Donnerstag, 22. Dezember 2016 20:36
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Convergence prob
why ? how ? for what ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the 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 Anal
what is your problem ?
your file tells that all cases are converged within about 10 cycles and in non
of the cases the number of scf cycles was exhausted.
where are those seven numbers coming from, I do not remember that Wien2k has
such an output
and a last time, without knowing your input no on
Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Elias
Assmann [elias.assm...@gmail.com]
Gesendet: Mittwoch, 21. Dezember 2016 16:06
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] w2w compilation problem during siteconfig
On 12/21/2016 03:01 PM, Fecher, Gerhard wrote:
> Here
12/21/2016 03:01 PM, Fecher, Gerhard wrote:
> Here it is,
> note that I was doing that from a putty terminal started under Windows, as I
> am not sitting at my Linux computer.
> Don't ask me why the output is partially in Austrian ;-)
>
>
> make --version gives:
> G
Elias
Assmann [elias.assm...@gmail.com]
Gesendet: Mittwoch, 21. Dezember 2016 14:46
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] w2w compilation problem during siteconfig
On 12/21/2016 12:39 PM, Fecher, Gerhard wrote:
> make: *** Keine Regel vorhanden, um das Target »lib/util_w2w.o«,
>
I receive with Wien2k16 (downlaoded yesterday afternoon) an compilation issue
with the following message in SRC_w2w/compile.msg
rm -f lib/util_w2w.o lib/modules.o lib/mod_w2w.o libr/main.o
libr/modules_rc.o libc/main.o libc/modules_rc.o lib/*.mod libr/*.mod
libc/*.mod
make: *** Keine Re
Dear A. Reggad
Me and all other people are obviously waiting for a clear question,
just "Why ?" is NOT a question someone is able to answer !
When I perform a GGA+U calculation on Fe with -orb and U and J set to Zero then
the result (magnetic moment, energy, etc.)
is the same (within the numerica
With SO each wave function will still have a "up" and a ""down" part, but they
are connected and cannot be separated,
(indeed not s(1/2,+1/2) or s(1/2,-1/2), at least in the 2 component version
they are purely up or down, as well as all others with j=l+s, mj=+-j).
how does Wannier deal with the
See manual section 7.3 pages 110-111
and section 13 References page 225 ff. , to learn and understand the method
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
There are two other programms to mention
Kalvados comes free and handles a lot of file formats including Wien2k, it is
able to remove or check the symmetry and to create supercells
Crystalmaker comes for little money and also knows Wien2k
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide
The symmetry of P 2_1 3 (198) is (for example for the FeSi (cP8) structure)
reduced to the coloured groups as follows (' = (time inv.))
0 0 1 ==> P 2_1' 2_1' 2_1 (19.27) (4 Sym. Ops.)
1 1 1 ==> R 3 (146.10) (3 Sym Ops.)
These are just the numbers of symmetry operations you find with symmets
I did recently calculations for that space group with SO for spinpolarized
cases.
The details of the symmetry operations and which have to be removed should all
be in the output of symmetso
I had no problems
Maybe you wish to use 1 1 1 for the quantisation axis, in that case only three
operatio
the easiest way is to use w2web
use your calculation without SO and then go to the point
initso_lapw in UTILS
and follow it step by step
it will determine the new symmetry for the spinpolarised case with SO (x
symmetso)
Note that your final symmetry will depend on the direction of the quantisati
Either the language is wrong or your Question/Conclusion is wrong
I suggest to read and understand -- besides the Wien2k manual -- also some
basic textbooks on the subject, for example
Richard Martin, Electronic structure, Cambridge
Jürgen Kübler, Theory of itinerant electron
ions based on an effective hamiltonian constructed on top of DFT
parameters (including magnetic exchange and anisotropy at least).
Best Regards
Xavier
Le 27/11/2016 à 10:01, Fecher, Gerhard a écrit :
> How do you distinguish a diamagnetic, a paramagnetic, a ferromagnetic, and an
> a
How do you distinguish a diamagnetic, a paramagnetic, a ferromagnetic, and an
antiferromagnetic state.
Think !
This will answer your question, hopefully.
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have
There are things known and things unknown and in between are the doors.
Jim Morrison, 1943 - 1971
Sorry, but I did never understood why there are questions possible where the
answer is known before the question is asked
Now I understand, it is just the repetition of a repetition.
Ciao
Gerhard
D
idea were the problem might be coming
(similar to what was mentioned for troubleshooting csh scripts like
x_lapw [
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07734.html
]).
On 11/13/2016 8:58 AM, Fecher, Gerhard wrote:
> On one, and only on one, of my computers I receive:
On one, and only on one, of my computers I receive:
making -i directory
mkdir: invalid option -- 'i'
Try `mkdir --help' for more information.
ERROR: option 1 does not exist!
when I try to start the scf from w2web, has anyone an idea what that might be ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; H
Do you think the ground state is the state with arbitrarily choosen positions
of the atoms ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
==
Did you read the manual about how to do both at once ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
Dr. Gerhard H. Feche
check your k-list
check if the three integers defining the k-points and the multiplier are well
separated
in some cases one has problems with the formatted output in the k-list when
using large number of k-points
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think
Von: tarek.ben-n...@laposte.net [tarek.ben-n...@laposte.net]
Gesendet: Donnerstag, 20. Oktober 2016 14:48
An: Fecher, Gerhard
Betreff: Re:Fermi level
Dear Gerhard,
Thank you for your reply but this definition of Fermi level is correct for a
metal and not for a se
The Fermi energy is the energy of highest occupied state at zero temperature by
definition,
therefore, it is in semiconductors always the top of the valence band.
Everything else will be an arbitrary choice ! (Or are there any occupied
states inside of the gap ? ;-)
Do not confuse the Fermi en
I guess the answer is basic calculus
B_eff = V_up - V_dn
is zero when V_up = V_dn and the equations in the spin polarized and the non
spinpolarized case become the same, isn't it.
(Note: V_up=V_up(rho_up) and V_dn=V_dn(rho_dn) is used for short, the densities
rho_up and rho_dn are calculated
Dear Peter
Should npt be there also some restictions on U and J by some sum rules ?
I guess -- for a rough example -- that Ueff = U-J >0 should be positive,
otherwise the electrons may attract each other by the Coulomb interaction ??
I did not check the code, therefore the question is whether or
you are right, a tetragonal cell can not have 48 symmetry operations
the structure is cubic
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
you should use irrep,
see the manual for details and restrictions
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
Dr. Gerh
by now.
There was a bug in assignment of class for 3-fold rotations.
Best Regards,
Koichi Kitahara
--
The University of Tokyo, Japan
On Tue, Sep 20, 2016 at 2:41 PM, Fecher, Gerhard wrote:
> Dear Peter,
> I tested recently and found that irrep fails mostly (>99%) for magnetic
> system
Dear Peter,
I tested recently and found that irrep fails mostly (>99%) for magnetic systems
with spin-orbit interaction
(easyiest test cases are simple bcc iron, or fcc nickel)
it seems it does not correctly detect the magnetic symmetries, I have actually
not enough time for more tests, unfortuna
If you read that paper correctly then you find after equation (3) that they
used a lattice parameter of 10 A for the isotropic case,
Maybe you will find out whether or not that is a good value,
... or think about it
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I
or should it be
(n(2).ne.n(3)) instead of (n(1).ne.n(3))
in the last (iarb(3)) case ??
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
==
I answered already,
you do not calculate the conductivity !
Please read and understand for example the books of Ziman "Electrons and
Phonons" and Mizutani "Electron Theory of Metals"
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest
I guess you got wrong what BoltzTrap is calculating
it is sigma/tau in the constant scattering time (tau) approach and not the pure
conductivity (sigma).
As electron-phonon, electron-magnon, etc. interactions or chemical disorder
scattering are not included, you only see the contribution from th
Let E_Fermi be the Fermi energy found in case.scf2 and let E_rubbish be the
shift you want to apply
IF (E > E_Fermi) E = E + E_rubbish
or
IF ( E - E_Fermi > 0.0) E = E + E_rubbish
This or something similar can usually be done with every plotting program
Ciao
Gerhard
DEEP THOUGHT in D. Adams;
Dear delam...@unam.mx,
this does not answer the question,
as if there is a gap in the density of states, there must be a gap in the band
structure and vice versa, idependent whether it is a half-metal or an insulator.
Possible problems are for example
-- one of the DOS or band structure are not
Hallo Peter,
or whoelse takes care on W2Web
Here the place were the format might be changed:
It appears in line 329 of struct.pl in folder /SRC_w2web/libs
print STRUCT sprintf "%-2s%-8s%-5s%5i%-5s%10.8f%-5s%10.4f%-5s%5.1f\n",
$s_name[$i],$s_nameadd[$i]," NPT=",$s_npt[$i]," R0=",$s_ro[$i],
Dear Peter,
while preparing a VCA calculation I found a small issue with the structure
generator in W2Web:
when saving the structure, Z was rounded to one digit after dot.
Example
Z=26.25 was saved as 26.2
Z=26.75 was saved as 26.8
editing the file after saving from the struct gen, the correct
016-05-07 09:44, Fecher, Gerhard wrote:
>Date: Sat, 7 May 2016 09:44:04
>From: "Fecher, Gerhard"
>Reply-To: A Mailing list for WIEN2k users
>To: A Mailing list for WIEN2k users
>Subject: Re: [Wien] mBJ
>
> I asked the question already another time,
> what is t
I asked the question already another time,
what is the physics behind using mBJ+U, or is the question about its use only
just because it is implemented in the code ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that
Opposite yes, but 1.98 is for sure not 2.06 !
Number of k-points ? Size of the RMT spheres ? Are the RMT for different Fe
atoms the same ?
Symmetry of the structure and of the positions ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite
I guess no one is able to guess what is in your input files
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
Dr. Gerhard H.
These are parameters you have to select for your calculation according to your
needs and what you like to do
pleasecheck the short manual and the publication on BoltzTraP
you cannot find them in any Wien2k output
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think t
ut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________
Von: Fecher, Gerhard
Gesendet: Samstag, 23. April 2016 12:15
An: A Mailing list for WIEN2k users
Betreff: A
Thank you Prof Gerhard.
Does "clean_lapw" delete only empty files? I thought it deletes all scf run and
should br run when we have to try fresh scf.
Sincerely
Bhamu
On Sat, Apr 23, 2016 at 3:10 PM, Fecher, Gerhard
mailto:fec...@uni-mainz.de>> wrote:
clean_lapw ???
you may mo
clean_lapw ???
you may modify it to delete also all empty files
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
Dr. Gerhar
Your question " am I right to assume that for this material I don’t need
to consider spin-polarization?"
causes several questions:
Why do you expect at all that you might need a spinpolarized calculation for
GaN ?
What do you expect from a spinpolarized calculation for a material that has
Did you read a good textbook on the subject ?
For example
Electronic Structure: Basic Theory and Practical Methods
by
Richard M. Martin, published by Cambridge University Press, 2004
see also http://electronicstructure.org/
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
Hallo Hannan,
there seems to be a big confusion about the terms Fermi energy and chemical
potential
(unfortunately sometimes this happens already in text books)
What quantity do you call "Fermi energy", "chemical potential", or most
undefined "Femi level" ?
Fermi energy is by definition the ene
why do you expect that the Seebeck is symmetric arround zero chemical potential
(whatever you assume to be the Zero)
is your density of states symmetric with respect to the middle of the band gap ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to b
do you have a band gap in one spin direction (halfmetallic ferromagnet ?)
In that case i sometimes observe the same already with GGA
I guess it appears because of the mixing of the spin up and spin down
wavefunctions when using SO, the states may not longer have a pure up/dn spin
character.
The
May be it is off-topic, but what is the physics behind mBJ+U ?
or is that just a question on why a feature of Wien2k does not work as expected
?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actua
The series of subroutines is easy,
The main program is obviously mini
this calls haupt
How much do you know about Fortran ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what t
Did you change only the position ? That might be the cause of your troubles.
you also need to have the correct symmetry (space group) for the new structure
!
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you ha
Dear Peter,
I am curious -- not only just because of the previous discussion -- whether
there are any plans to implement forces with SO
More interesting, the problem might also come up if calculating phonons for
high Z materials, or indeed, in their structural optimizatiuon if free
parameters e
g list for WIEN2k users
Betreff: Re: [Wien] Correct band gap value
It looks same (in shape). I selected lattice type F and applied strain. Only
symmetry operations reduce to 16 from 48 (for bulk Si). Also I kept the volume
constant for every value of strain.
On Thu, Dec 10, 2015 at 11:29
Please read and understand the literature on elastic constants and their
calculation by ab-initio calculations
afterwards you may try the programs found in the "Unsupported software goodies"
section of Wien2k, or the ones that come with Wien2k
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhiker
Did you check how the Brillouin zone looks like in the tetragonal case after
you applied the strain ?
Is your k-path that you used for the xmgrace plot the one that you like to have
to find the correct gap ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the p
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