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"
<fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>>
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
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
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:
> GNU Ma
s
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«,
> benö
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
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
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
al 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
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
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
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."
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
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
<fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>>:
"The two calculations converged but with more than 100 iteration (bad
convergence)&q
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)
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."
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;
. K. H. Madsen and P. Novak, they used a single
point and a 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
<fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>>:
your calciulataion is not converged
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
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
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.
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:
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
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
>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
If you do a calculation then the lattice parameter(s) for the optimized
structure is (are) correct for the used functional
as it results in the lowest energy, indeed only for this functional (supposed
you realy searched and found the absolute minimum for the correct magnetic
order).
That's it.
I experienced a problem with dstart of version 17.1,
an error appears as given below when running a calculation for the attached
structure (initialisation with defaults).
A closer look, however, shows that this error does not result from lapw2 but
from dstart.
(I found NANs in some files used
Please read and understand
C. Felser and G. H. Fecher (Eds.)
Spintronics : From Materials to Devices
in particular the chapters on Heusler compounds
ISBN 978-90-481-3831-9
ISBN 978-90-481-3832-6 (eBook)
DOI 10.1007/978-90-481-3832-6
Springer Dordrecht Heidelberg New York London
Ciao
Gerhard
aN's being output. I blame this on Intel, although I may be
wrong.
On Mon, Aug 14, 2017 at 7:49 AM, Fecher, Gerhard
<fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>> wrote:
I experienced a problem with dstart of version 17.1,
an error appears as given below when running a calcul
you need first to initialize the "low symmetry" structure with the displaced
atom(s),
and afterwards run the "high" symmetry structure with the atoms placed back (do
not accept symmetry changes during initialisation).
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I
Dear all,
irrep cannot find the irrep of a state in a ferromagnet with SO but produces
(here for fcc Ni):
bnd ndg eigval E 2C4 C2 2C2`2C2"
I2IC4 IC22IC2` 2IC2"
1 1 -4.267251 1.00+0.00i 0.71-0.71i STOP: X=(
Another "misuse" of U might be to shift the binding energies of the Lu 4f
electrons in "nonmagnetic" compounds
without U the Lu 4f doublet appears, roughly speeking, centered at about -5eV,
with a moderate U of 0.5 Ry one can shift it to the value found in
photoelectron spectroscopy at about
Hi Peter,
Maybe this is a little longer but I hope it helps to correct or improve
SYMMETSO and IRREP.
It concerns for example
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14673.html
I did not realise that I was sticking with that problem not that long ago
An additional thought about the B field effect.
The answer to what a B field is doing to the electronic structure might have
also
some more subtle aspects.
One aspect is -- as usual -- the role of symmetry. Similar to the case of
spin-orbit
interaction in a ferromagnet, the application of a
On Mon, Jul 24, 2017 at 2:09 PM, Fecher, Gerhard
<fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>> wrote:
I would first check if the structure was realy completely solved in previous
work.
I found that e.g. in the Pearson's crystal data base the structural parameters
(atomic positions
do you search for something like SKEAF by P.M.C. Rourke found in the 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 known what the question is."
Dear Tristan,
don't you think that this is a rather strange advice,
it might suggest that the optimized lattice parameters are bad, whereas any
arbitrary choosen lattice parameters are good.
I do not think it is a good idea to vary the lattice parameters until an
arbitrarily choosen property
I wonder whether such an optimization makes sense at all,
this would optimize the volume of the vacuum, is it that what you want ?
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
How do you define the magnetic susceptibility ?
Did you hear about the field dependence of the magnetisation and hysteresis in
ferromagnets, isn't the permeability of an ferromagnet depending on the applied
magnetic field ?
I suggest to read some tectbook on magnetism, e.g. by M. Coeye or by J.
I would first check if the structure was realy completely solved in previous
work.
I found that e.g. in the Pearson's crystal data base the structural parameters
(atomic positions) for the prototype are reported for many compounds.
If one uses these parameters (and they do not accidentially fit
Does the error appear only during optimization or already in a regular scf
cycle ?
Is your structure correct ? (in most cases of questions here in the forum it is
not)
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is
chem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
代表 Fecher, Gerhard <fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>>
发送时间: 2017年7月6日 6:06
收件人: A Mailing list for WIEN2k users
主题: Re: [Wien] error in vorb continues...
Does the error appear only during optimization or alre
件人: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> 代表 Fecher, Gerhard
<fec...@uni-mainz.de>
发送时间: 2017年7月6日 6:06
收件人: A Mailing list for WIEN2k users
主题: Re: [Wien] error in vorb continues...
Does the error appear only during optimization or already in a regular scf
cycle ?
Is your structure correct ? (
tp://aka.ms/weboutlook>
发件人: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> 代表 Fecher, Gerhard
<fec...@uni-mainz.de>
发送时间: 2017年7月6日 8:56
收件人: A Mailing list for WIEN2k users
主题: Re: [Wien] Error information during installation of WIEN2k_16.1 on Cen
ate folder and
whether or not it converges'?
Yang
发送自 Outlook<http://aka.ms/weboutlook>
发件人: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> 代表 Fecher, Gerhard
<fec...@uni-mainz.de>
发送时间: 2017年7月6日 7:09
收件人: A Mailing list for WIEN2k users
主题:
there is nothing wrong
do not mix up compilation errors (there is none) from ifort, cc, or linking
with messages from make.
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
alculation??
Looking forward to your suggestions.
with regards,
On Thu, Jul 6, 2017 at 2:18 PM, Fecher, Gerhard
<fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>> wrote:
whoever you are,
I think you are answering the wrong topic
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide t
This issue probably appeared already in older versions, here I found it with
the latest 17.1
When trying to use clmextrapol_lapw in a optimize job for a spin polarized case
with SO, it fails.
(note using dstart up/dn instead of clmextrapol works without problems)
I used Fe as simple test case
at 7:30 PM, Fecher, Gerhard
<fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>> wrote:
I guess youre rmt's are too large,
did you reduce them during initialisation (when saving the structure) to
account for the 10% volume reduction ?
Did you receive other error files that were not empty
This question is just not scientific sound.
You choose the functional and this functional gives you some answer on the
electronic structure,
this answer is not the universal answer, it is just that what you asked the
computer to do.
Remember that the A in LDA, etc. means approximation !
It is
Funny discussion,
I wonder wether iron (Z=26) knows that it is Nickel just if one gives it a new
name ?
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."
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
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
ferent that reported in test case.
Warm regards
Fatima
On Mon, May 15, 2017 at 12:24 PM, Fecher, Gerhard
<fec...@uni-mainz.de<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
G
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
<fec...@uni-mainz.de<mailto:fec...@uni-mainz.de><mailto:fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>
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
<fec...@uni-mainz.de<m
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 questio
What just repeats last weeks the discussion with Fatima.
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.
The point group of fcc Ni in the magnetized case (along the easy axis [111]) is
D3d(C3i)
(Shubnikov group 166.101), read for example A. P. Cracknell "Magnetism in
Crystalline Materials", Pergamon Press, 1975
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the
just a note,
in the old thread it was mentioned:
"Seems like the new mkl does not installs cluster libs under a non-commertial
license."
If I remember correctly, it (Clusterlibs, scalapack, and others) was just not
installed automatically in some versions but I had to install it by hand.
i, May 26, 2017 at 7:59 AM, Fecher, Gerhard
<fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>> wrote:
The point group of fcc Ni in the magnetized case (along the easy axis [111]) is
D3d(C3i)
(Shubnikov group 166.101), read for example A. P. Cracknell "Magnetism in
Crystalline Ma
As by itself, without any context, it seems to be rather useless
Hmm, the lower the negative energy the higher its absolute value, seems to be
mathematically correct
|-5| > |-4|, isn't it.
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be
eV ( metallic )
:GAP :0.0126 Ry = 0.172 eV (provided you have a proper k-mesh)
:GAP :0.0273 Ry = 0.371 eV (provided you have a proper k-mesh)
:GAP : -9. Ry = -.eV ( metallic )
:GAP : -9. Ry = -.eV ( metallic )
with regards,
On Tue, Jun 13, 2017 at 1
mis.northwestern.edu
Partner of the CFW 100% gender equity project,
www.cfw.org/100-percent<http://www.cfw.org/100-percent>
Co-Editor, Acta Cryst A
On Jun 14, 2017 04:24, "Fecher, Gerhard"
<fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>> wrote:
Indeed, your compound
eached the convergence
>> criteria cc=0.0001 & ec=0.0001).
>>
>> My structure is correct as it is giving the same xrd as the experimental
>> xrd.
>>
>> Should I just stop the simulation & starts with MSR1 mixing scheme by
>> removing broyden files.
>>
&
potential calculation
Dear Gerhard,
Convergence criteria is : CC=0.0001, ec=0.0001
8 atoms , K-points = 125, rk max=7
with regards,
On Tue, Jun 13, 2017 at 11:35 AM, Fecher, Gerhard
<fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>> wrote:
No answer possible, without kn
No answer possible, without knowing your convergence criteria
are they just too tight ?
Number of k-points too small ? rkmax ? number of 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
what is the magnetic moment per Ni atom and the total magnetic moment per cell
from the experiment ? (any reference available ?)
what type of "magnetic" does the experiment find: ferro-, ferri-,
antiferro-magnetic, spiral spin structure or any other noncollinear spin
structure ?
Was your
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
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
<fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>> wrote:
are you sure that this is CsCl ?
I always thought that CsCl is simp
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
<fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>>:
What distinguishes a paramagneti
I experienced a problem with the plot of the band structure in version 17:
Additional (needless) vertical lines appear in the plots for hexagonal (and
maybe similar in other) band structures between the M and K points
A comparison to the older version of bz_lin.f reveals that the tolerance was
I think 4.4 Angström between two oxygen atoms would be a rather large bond
length for O2
shouldn't you give the z parameter in multiples (fractions) of the lattice
parameters ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with
I can not reproduce your problem, I always receive ALL columns that I ask for
in case.inop
(indeed the number of columns in case.injoint should match)
did you change your case.inop between the steps you performed and forgot to
change the number of choices ?
Ciao
Gerhard
DEEP THOUGHT in D.
Hi Jaroslav,
if you check only case.jointup it has possibly only half the value because the
other half is supposed to be in case.jointdn
(with SO they should be the same)
Did you try to copy case.jointup to case.jointdn (or run in addition everything
for dn)
and then addjoint
then the factor 2
g16054.html
On 10/5/2017 7:14 AM, Fecher, Gerhard wrote:
Hi Jaroslav,
if you check only case.jointup it has possibly only half the value because the
other half is supposed to be in case.jointdn
(with SO they should be the same)
Did you try to copy case.jointup to case.jointdn (or run in additio
nt program.
Then, x kram -up is just fine.
With my regards
Jaroslav
On 05/10/17 15:14, Fecher, Gerhard wrote:
> Hi Jaroslav,
> if you check only case.jointup it has possibly only half the value because
> the other half is supposed to be in case.jointdn
> (with SO they should be the
you have three quantities V=a*b*c, b=a*(b/a) and c=a*(c/a)
so what is the problem ?
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."
First, as Gavin told, your convergence criteria are too bad to decide about
your magnetic moments
just try to improve them in steps say up to ec 10^-6 cc 10^-3 and see what
happens with the moments
(that was why I asked fror it)
however be sure you have enough k-points
I assume you used the
Now I am a little confused
do you think that it was the convergence criteria that I found a magnetic
moment of 2.5 mu_B instead of 0.05 mu_B at the V ?
or did I make another mistake ;-)
Indeed, you are right, the 0.05 mu_B might be a result of to bad convergence
however, to check if such a
On Behalf Of
Fecher, Gerhard
Sent: 07 September 2017 08:12
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide
0.05 muB does not mean that it is antiferromagnetic ! what was your charge
convergence criterion ?
You did never answer m
About what moment are you talking,
the total magnetic moment or the magnetic moment of the Cr atoms ?
Did you start your EECE calculation from a regular GGA calculation that had no
magnetic moments at the Cr ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think
In addition,
what size of the gap do you have, see e.g. in case.scf2
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.
0.05 muB does not mean that it is antiferromagnetic ! what was your charge
convergence criterion ?
You did never answer my question whether you started the EECE calculation from
a converged GGA calculation.
Why do you like to have an afm state when the experiment tells it is not ?
Ciao
Did you read and understand
Rationale for mixing exact exchange with density functional approximations
John P. Perdew, Matthias Ernzerhof, and Kieron Burke
The Journal of Chemical Physics 105 , 9982 (1996)
or similar articles and references there ?
Usually, the parameters of the
You may continue your work in an existing directory if there were no troubles
before
If you create a session for an existing case (in an old folder), then you need
to check that the session info is ok (see session mangement in w2web)
in particular complex or not, spin polarized or not, etc.
Hallo Abderrahmane,
you find the occupation of the states (INSIDE THE SPERES !) in the
case.scf2up/dn files.
See the lines with e.g.:
:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE
:PCS002: PARTIAL CHARGES SPHERE = 2 .
:QTL002:
the content should be selfexplaining.
Take care, you
this would be very helpful
Thank you and with my best regards
Jaroslav
On 25/11/17 14:13, Fecher, Gerhard wrote:
> Hi Jaroslav,
>
> with SO, 001 is not equivalent to 001 or 010, if the magnetisation is along
> 001
> this you see easily from the changed symmetry after
Hi Jaroslav,
with SO, 001 is not equivalent to 001 or 010, if the magnetisation is along 001
this you see easily from the changed symmetry after initializing SO (symmetso)
regards from Dresden
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be
You may like to read
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf
that contains some notes by Georg K. H. Madsen and Pavel Novac on constrained
LDA for those parameters
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the
use the save to a folder feature
that is, save each of your calculation to an appropriate folder inside Fe, say
Fe_5x5x5 or rkm7_5x5x5 or whatever you like to have
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that
maybe it is the setup (choice of origin) of space group 227
use sgroup and accept (!) the new structure,
then initialize SO as usual
be sure that you have only a case.struct and not any case.struct_st files in
your directory
(principally you can start from the struct you did send, maybe it
of index 0.7448000 0.5052000 0.5052000
I am posting the cif file I have used.
On 10 May 2018 at 18:13, Fecher, Gerhard
<fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>> wrote:
Then you are doing something wrong, that I do not know
(It works on my computer without problems)
Ciao
G
same error. There was no warning regarding space group also.
On 9 May 2018 at 20:30, Fecher, Gerhard
<fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>> wrote:
maybe it is the setup (choice of origin) of space group 227
use sgroup and accept (!) the new structure,
then initialize SO as usual
be s
NN error ==> RMT to big
See recent post few days ago
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
]
Gesendet: Freitag, 18. Mai 2018 22:57
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Problems when trying to plot E vs c/a
I can plot E vs volume but not E vs c/a with the previous
optimize.pl<http://optimize.pl>.
On Sat, 19 May 2018, 2:09 am Fecher, Gerhard,
<fec...@uni-
Re: [Wien] Problems when trying to plot E vs c/a
Thanks for the report.
Modified eplot_lapw
and
SRC_w2web/htdocs/exec/optimize.pl
attached.
On 05/16/2018 04:20 PM, Fecher, Gerhard wrote:
> Dear c/a fitters,
> This concerns the latest Wien2k version
> I recei
Dear c/a fitters,
This concerns the latest Wien2k version
I receive only the content of
test_opt.analysis
when I try with w2web to plot E vs c/a
but neither the result of the fit nor the plot are shown,
this seems to be a problem with the present version of the
eplot
script
when I
Strange, just as a diagnostic
it seems the error appears only when running batch initialisation
I do not see it when using step by step initialisation in w2web
or running x symmetry directly from the command line
also strange, when converting the structure to P1 then sgroup finds space group
146
Increase the number of k points and see what happens
Btw, an ferrimagnet may also exist if the atoms are of the same kind, it is a
matter of symmetry,
In antiferromagnets the sites are equivalent, in (compensated) ferrimagnets
they are not.
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers
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