_
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora
[delam...@unam.mx]
Gesendet: Mittwoch, 3. November 2021 04:40
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Optimization of an spinel structure
Trying to answer your comments;
.
Saludos
Pablo
*De:* Wien en nombre de
Fecher, Gerhard
*Enviado:* martes, 2 de noviembre de 2021 05:07 a. m.
*Para:* A Mailing list for WIEN2k users
*Asunto:* Re: [Wien] Optimization of an spinel structure
Sorry,
it depends
a simplification, but the system should be cubic with the SG
227.
Saludos
Pablo
De: Wien en nombre de Fecher, Gerhard
Enviado: martes, 2 de noviembre de 2021 05:07 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Optimization of an spinel structure
Sorry
n delamora
[delam...@unam.mx]
Gesendet: Dienstag, 2. November 2021 04:49
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Optimization of an spinel structure
Dear WIEN community,
I am trying to optimize a spinel structure.
The normal spinel AB2X4 is FCC with SG 227
A: 1/8,1/8,1/8
B: 1/2,1/2,1/2
X: x,
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora
[delam...@unam.mx]
Gesendet: Dienstag, 2. November 2021 04:49
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Optimization of an spinel structure
Dear WIEN community,
I am trying to optimize a spinel structure.
The normal spinel AB
*must have*
--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi
On Mon, Nov 1, 2021, 11:06 PM Laurence
Basicallyno!
If you have constructed the AFM correctly the structure will have the
symmetry of the Coulomb field, not the magnetism. You met have made a
mistake.
--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
Dear WIEN community,
I am trying to optimize a spinel structure.
The normal spinel AB2X4 is FCC with SG 227
A: 1/8,1/8,1/8
B: 1/2,1/2,1/2
X: x,x,x x~1/4
so it has 2 free parameters; 'volume' and 'x,x,x'
but in my cases B is magnetic and it has antiferromagnetic coupling, B also
forms the 3D
Unlined:
On Tue, Oct 19, 2021, 5:02 AM shamik chakrabarti
wrote:
> Dear Prof. Marks,
>
> I am replying to all of your comments as below;
>
>
> On Tue, 19 Oct 2021 at 12:50, Laurence Marks
> wrote:
>
>> To what extent does the existing literature indicate that, for your
>>
Dear Prof. Marks,
I am replying to all of your comments as below;
On Tue, 19 Oct 2021 at 12:50, Laurence Marks
wrote:
> To what extent does the existing literature indicate that, for your
> compound, positions change with full hybrids?
>
I have used HSE06 for a structure
To what extent does the existing literature indicate that, for your
compound, positions change with full hybrids?
To what extent is it relevant for you to use a full hybrid? Of course in
some cases they are bad!
To what extent do properties you might want to know (such as band gaps)
depend upon
Dear Wien2k users,
As we know that atomic coordinates can not be
optimized using HSE06, *should we optimize cell shape & coordinates with
GGA, prior to applying HSE06 and then use HSE06 for further optimization of
lattice parameters?*
Any response will be eagerly
Obviously you cannot optimize "c", this is not meaningful. You will need to
vary a=b carefully by hand (not automated), use something like excel or
sheets to plot the energy and also varying the internal parameters (MSR1a
or perhaps PORT). Be careful in your choice of symmetry as some 2D
materials
Hi
I m working on 2D material ( a=b and the vacuum is along z direction ) Can
you help me how I can optimize the structure?. I think that is not the
same steps already used for the bulk .thanks.
best regards
___
Wien mailing list
Dear sir,
Thank you very much for these nice suggestions. I will go through the
different .scf files and check the variation in EFG with their Parameters.
With regards,
Ramsewak
Applied Nuclear Physics Division
Saha Institute of Nuclear Physics
21.09.2020 11:18, Ramsewak Kashyap wrote:
I have compared both two method viz. Vol > b/a > c/a and
3-D variation. I have found the following results :
A) Taking 27 structure variation with 1% change (3D variation option)-
TiNi_without_vol optimization :
a=7.804420bohr ;4.129921208Ang
Dear sir,
Thank you for drawing this origin shift to my attention. Regarding the
First query, I have compared both two method viz. Vol > b/a > c/a and 3-D
variation. I have found the following results :
A) Taking 27 structure variation with 1% change (3D variation option)-
TiNi_without_vol
18.09.2020 13:07, Ramsewak Kashyap wrote:
---Initial structure
9.672941 9.768561 10.009879 90.00 99.18 90.00
ATOM -1: X=0.2764 Y=0.4598 Z=0.7074
---After accepting "Use struct-file generated by sgroup?"
10.009879
Dear sir,
Thank you for providing the previous mail links having nice explanations. I
have found that the Fortran script "findMINcboa" for calculation of c/a
ratio has typographical error where volume is typed as ai*ai*ci instead of
ai*bi*ci.
I have another query: For Monoclinic structure I am
Suggested reading:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08820.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20406.html
On 9/16/2020 12:18 AM, Ramsewak Kashyap wrote:
Dear Wien2k team/users,
Which method is best for optimizing orthorhombic
Dear Wien2k team/users,
Which method is best for optimizing orthorhombic structure:
i) option (6) "Vary A,B,C (3-D case)" or
ii) optimization by volume > then> b/a > then > c/a .
and for monoclinic also, is this method applicable or not? If not
then which one is most appropriate?
With
Perhaps some else in the list has a more direct answer or knows of
better literature containing information for answering your question.
However, you might have a look at the reading material below that might
contain some information on experiment and calculation that possibly can
help you to
Dear Wien2k users/team
When optimizing some structure I sometimes find an observable
differences between my computations and the published results in
literature
As I know DFT calculations are carried out for the ground state which
should be different from experimental conditions.
Dear Wien2k users/team
When optimizing some structure I sometimes find an observable
differences between my computations and the published results in
literature
As I know DFT calculations are carried out for the ground state which
should be different from experimental conditions.
: Donnerstag, 29. März 2018 08:43
An: A. Mailing List for WIEN2k Users
Betreff: [Wien] optimization of pseudocubic structure
Dear All,
Could you please tell me how to optimize pseudocubic structure in wien2k?
I looked over mailing list and the UG but I could not find any information.
87 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von chin Sabsu
[chinsa...@yahoo.in]
Gesendet: Donnerstag, 29. März 2018 08:43
An: A. Mailing List for WIEN2k Users
Betreff: [Wien] optimization of pseudocubic structure
Dear All,
Could you please t
Dear All,
Could you please tell me how to optimize pseudocubic structure in wien2k?I
looked over mailing list and the UG but I could not find any information.
regards
Chin S.
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11
Aan: wien@zeus.theochem.tuwien.ac.at
Onderwerp: Re: [Wien] Optimization convergence for phonon calculations.
I would like to join this discussion and have two queries!
I finished some scf with - fc 0.1. Previously I was not aware of TOLF but now
I see the importance of TOLF factor. Now
17:11
Aan: wien@zeus.theochem.tuwien.ac.at
Onderwerp: Re: [Wien] Optimization convergence for phonon calculations.
I would like to join this discussion and have two queries!
I finished some scf with - fc 0.1. Previously I was not aware of TOLF but now
I see the importance of TOLF factor. Now I
Dear Prof. Blaha,
Thank you very much!
Luis
Em 26/01/2018 13:25, "Peter Blaha" escreveu:
> Yes, of course for phonon calculations you have first to optimize the
> structure. And for that, TOLF should be reduced, because for phonons you
> should start
I would like to join this discussion and have two queries!
I finished some scf with - fc 0.1. Previously I was not aware of TOLF but now
I see the importance of TOLF factor. Now I see that TOLF is defined in
case.inM.
In UG, it is mentioned that "TOLF: force tolerance, geometry optimization
Yes, of course for phonon calculations you have first to optimize the
structure. And for that, TOLF should be reduced, because for phonons you
should start with a structure which has "zero" (typically 0.1 to 0.01)
forces.
tolf tells the code when to stop moving atoms.
-fc xx tells the code to
Dear Wien2k community,
I would like to calculate phonon dispersion in a wurtzite system. What
convergence values (-ec , -cc and -fc) do you suggest to perform the
structure optimization before the forces calculation in the distorted cells
? And for these forces calculation ?
Just a
Dear Prof. Tomas,
Yes, it might be a problem of misplaced of all three scripts.
Not its running for scf and each scf cycle is running triply.
A new issue what I observed is (before scf starts):
*mv: mv: cannot stat 'A*.scf'cannot stat 'A*.scf': No such file or
directoryBefore running
Dear Bhamu,
It seems to me from the error messages that
you might not place the scripts volumeOrtho and
cellShapeOrtho into the case directory. I see nowhere
the name of your case in the messages. Or is the name
of your directory OrthoOpt? Than you should have inside the
files OrthoOpt.struct
y minimum
> along one slice, fix it, then go on with the next slice, etc. … you can
> gradually approach the absolute energy minimum. It might take several
> iterations through this scheme if your starting cell is far away from the
> minimum. Best is to start first with the degree of free
).
Stefaan
Předmět: Re: [Wien] optimization of an orthorhombic cell
Dear List,
Could you please help me to get optimize lattice
parameters from the procedure that I followed as
mentioned below:
The procedure is a four-step task what I am following:
The original lattice parameters were: a, b, c
of the lattice.
Tomas
Předmět: Re: [Wien] Optimization of monoclinic structure
I don't remember. Probably all parameters are fixed except for one of
them, then this is repeated separately for each parameter:
A, B, C fixed with changing GAMMA value, then
A, B, GAMMA fixed with changing C value
I don't remember. Probably all parameters are fixed except for one of
them, then this is repeated separately for each parameter:
A, B, C fixed with changing GAMMA value, then
A, B, GAMMA fixed with changing C value, then
...
B, C, GAMMA fixed with changing A value
"x optimize" or OrthoOpt
Dear all, Thank you for your suggestions .
Now I have a bit confusion like while optimizing monoclinic structure does
A, B,C,and GAMMA changes at the same time or we need to do them separately?
Also while running optimization, after first cycle it shows ERROR and stops
running. LIKE THIS..
46.9u
Namens *Dr.
> K. C. Bhamu
> *Verzonden:* vrijdag 13 oktober 2017 14:04
> *Aan:* A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
> *Onderwerp:* Re: [Wien] optimization of an orthorhombic cell
>
>
>
> Thank you very much for a hint.
>
> I thought the value
14:04
Aan: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Onderwerp: Re: [Wien] optimization of an orthorhombic cell
Thank you very much for a hint.
I thought the value obtained from "VARY C/A RATIO with CONSTANT VOLUME and B/A
(orthorh lattice)" are well opti
> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K.
> C. Bhamu [kcbham...@gmail.com]
> Gesendet: Freitag, 13. Oktober 2017 00:42
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] optimization of an orthorhombic cell
uftrag von Dr. K. C.
Bhamu [kcbham...@gmail.com]
Gesendet: Freitag, 13. Oktober 2017 00:42
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] optimization of an orthorhombic cell
Dear List,
Could you please help me to get optimize lattice parameters from the procedure
that I followed as
Dear List,
Could you please help me to get optimize lattice parameters from the
procedure that I followed as mentioned below:
The procedure is a four-step task what I am following:
The original lattice parameters were: a, b, c=16.763005, 24.803600,
16.320431 >> vol 6785.64777697697 bohr^3.
13 years old!
Peter, perhaps that pdf should be removed, or at least updated.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D
I did not write notes on cell optimizations, just MSR1a. Swamped.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Dear Prof. Marks,
I read your optimization notes for orthorhombic cell and tried to optimize
an orthorhombic cell but I could not obtain an optimization plot.
So I am following the standard procedure as below taken from your
suggestion in the mailing list https://www.mail-archive.com/
My approach. You chose some valid set of experimental knowns, e.g.
atomization energies of clusters, heats of formation, reactions using
relevant atoms. You then vary the fraction to find the best fit. The value
will only be "best" to about 0.05.
An alternative that in a few cases worked
Dear Wien2k users:
In a recently published work using Hybrid Funtional I read that the authors
have optimized the fraction of exact exchange but I did not understand how
to choose its optimal value
My question is how to optimize the fraction of exact exchange (alpha)
*.*
y 2017 20:34:34
>> From: fatima DFT <fatimad...@gmail.com>
>> Reply-To: A Mailing list for WIEN2k users <w...@zeus.theochem.tuwien.ac.
>> at>
>> To: A Mailing list for WIEN2k users <Wien@zeus.theochem.tuwien.ac.at>
>> Subject: [Wien] optimization for 225 (cu
wrote:
Date: Thu, 4 May 2017 20:34:34
From: fatima DFT <fatimad...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <Wien@zeus.theochem.tuwien.ac.at>
Subject: [Wien] optimization for 225 (cubic) space
Dr. K. C. Bhamu
(UGC-Dr. D. S. Kothari Postdoc Fellow)
Department of Physics
Goa University, Goa-403 206
India
Mob. No. +91-9975238952
On Fri, May 5, 2017 at 12:04 AM, fatima DFT wrote:
> Dear All,
> I finished an
Dear All,
I finished an optimisation for 225 space group with -15% to 25% volume
change.
If I plot the optimization cure for different vol parameters, I see the
shape of ENE vs. Vol curve changes and the optimised lattice parametes also
changes (at third digit).
If I plot the curve for -15 to
Dear Prof. L. Marks
Thank you for you quick response.
See my updated query:
I suspect that you are re-initializing and accepting the setrmt values
> -- there is nothing else that resets them. You should probably change
> them yourself or use a smaller reduction, e.g.
>
> setrmt case -r 5 ; cp
I suspect that you are re-initializing and accepting the setrmt values
-- there is nothing else that resets them. You should probably change
them yourself or use a smaller reduction, e.g.
setrmt case -r 5 ; cp *set* case.struct_new ; x clminter ; cp
*.clmsum_new case.clmsum ; cp *.struct_new
Dear Wien2k users,
I am running a PrMnO3 -sp 2Doptimization with 5 vol (-10 to 10) and 5 c/a
(-6 to 6) geometries. Optimisation was ran well till two scf steps (-10, vs
-6.0, -3.0, 0.0) then optiimization gives overlapping sphere error in
2D_V-10.0_COA__3.0 step at the first scf cycle;
'NN' -
These are just normal informations and their meaning should be
straightforward:
clmextrapol_lapw has generated a new case.clmsum
clmextrapol extrapolates the density for a new volume
changing TOT to FOR in case.in2c
changing TOT to FOR in case.in2_ls
changing TOT to FOR in case.in2_st
clmextrapol_lapw has generated a new case.clmsum
changing TOT to FOR in case.in2c
changing TOT to FOR in case.in2_ls
changing TOT to FOR in case.in2_st
changing TOT to FOR in case.in2_sy
what does this expresion means .plz
___
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Dear Prof. Blaha,I have done the calculations for the two bulk structures
successfully without any problem.This is the first time I am doing the
calculations for the large supercell.What I have done is doing the
initialization first and do what is mentioned in the wien2k interface :
This will
Start over in a new directory with your struct file.
Initialize the calculation.
run scf cycle (without optimize positions) and -fc 1
save_lapw starting_structure
run scf cycle WITH optimization of positions
Am 17.03.2015 um 19:47 schrieb Mohammed Abujafar:
Dear Prof. Blaha,
I have done
Dear Prof. Blaha,Thank you very much for your help.
I have run the scf without spin polarized, so I don't have case.scf2up. I have
run the scf again by reducing the radii of La to 2.2 and Sr to 2.2 too, but
unfortunately ,after 21 cycles lapw2 is crashed again ,instead of five cycles
last
Ok. Now you can see from :DIS that this calculation is diverging.
a) Are you doing a structure optimization (run -min) from the very
beginning (after init_lapw) ??
You must first (pre-) converge an scf-cycle with fixed positions.
b) I'd be very much surprised if this divergence happens
Your mail was too big for the mailing list.
Your mail did NOT contain the necessary information which can be found
in case.scf2up (namely, for which atom and angular momentum the problem
occurs), but most likely it comes from too large spheres for La and Sr.
Reduce RMTs for La and Sr to 2.2
Dear Prof. Blaha and Prof. Marks,
Thank you very much for your suggestions, I will try them and will let you know
of the progress.
Sincerely yours,
Yevgen.
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Dear Prof. Blaha,
Dear users of WIEN2k,
I have several questions on how best to perform optimization procedure for the
following problem:
I have a system with 96 atoms (it is relatively big in order to accommodate 1%
of Mn in GaAs), which I refer to as System 1. The other system is the same
A complex question, without a completely simple answer.
First, both optimization methods are sensitive to the parameters being
used, for instance the number of k-points, TEMPS versus TETRA, how good
the RMTs are as well as which version you are using. While you do not need
these to be perfect,
Some additional comments from my side:
It is probably useless to run this first without spin-polarization.
GGA+U for Mn is probably a must.
As mentioned by L.Marks, TEMPS with 2-4 mRy will always help.
Then start out system 1 (since it is the easier one) and checkout how it
behaves.
runsp
Respected Sir/Mam,
I am beginner, i want to know how to use the following option in x
optimization
VARY A, B, C 3D ORTHORHOMBIC
For first option of x optimization we write as for example
-3
-1
0
1
3
Whether above pattern is used in option 6?
Best Regards
...@zeus.theochem.tuwien.ac.at
wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Zia Rehman
ziad...@gmail.com
Enviado: miércoles, 09 de julio de 2014 02:58 p.m.
Para: Wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] Optimization using option 6 (VARY A B C 3D ORTHORHOMBIC)
Respected Sir/Mam,
I am beginner, i
In general, follow the extensive description in the user guide.
You have a warning of overlapping spheres - why did you INCREASE the
RMT's??? Check your structure, look into output nn if the distances are
ok and reduce the RMT's by proabably a few per cent.
Good look
---
Dr. Martin Pieper
Hello,
In order to optimize the internal position u, I have do these steps just
after the Initialization :
1) I have chosen 6 for change structures and 20 for iterations
2) job file : min_lapw
3) prepare commande
4) start it
Then, during the iterations I have this warning : overlapping spheres.
Hello everybody, I want to ask about the optimization of atomic positions, How
to do it
Thank you so much
Best regards
M. Hadjab
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SEARCH the
I want to ask about the optimization of atomic
positions, How to do it
See the usersguide, Sec. 5.3.2.
Stefaan
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Did you comment run_lapw line in step 2?
On 4/24/2013 7:53 AM, ben amara imen wrote:
hello!
I work on compound which have a spinel crystal structure and I'm
trying to optimize its lattice parameters.
1) I choose some % and I have done 'xoptimiz'
2) then in 'edit optmiz.job' , I have
Dear all
I try to get the optimized lattice parameters a and c of hexagonal structure
with space group 161 R3c using both of the volume and c/a optimizations. My
obtained results are not comparable (too great) to the experimental and
theoretical data.?
Can you show me the procedure of
With PBE they normally are too large by a few percent. If it really matters
WC amd PBEsol are often better for lattice parameters, although they are
also slightly more covalent.
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern
, 2011 17:15
Subject: Re: [Wien] optimization notes- Marks2004
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Do ls .min* -- the file is .min_hess not case.min_hess
Files with a . in front of them often are hidden, i.e. they do not
show up with a normal ls command
?
- Original Message -
From: Laurence Marks L-marks at northwestern.edu
Date: Saturday, September 17, 2011 17:15
Subject: Re: [Wien] optimization notes- Marks2004
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Do ls .min* -- the file is .min_hess not case.min_hess
Files
Dear Gavin
Thanks for your help!!!
- Original Message -
From: Gavin Abo gs...@crimson.ua.edu
Date: Sunday, September 18, 2011 18:54
Subject: Re: [Wien] optimization notes- Marks2004
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Hi Viktor,
Yes, enter ls .min
Do ls .min* -- the file is .min_hess not case.min_hess
Files with a . in front of them often are hidden, i.e. they do not
show up with a normal ls command.
2011/9/17 Viktor Zano zanov at bgu.ac.il:
I am running wien version 10.1 on a Intel machine (quad-?core) with
operating system ubunto
Sorry, Prof. Marks
Can't understand the answer.
- Original Message -
From: Laurence Marks l-ma...@northwestern.edu
Date: Saturday, September 17, 2011 17:15
Subject: Re: [Wien] optimization notes- Marks2004
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Do ls
I have a difficulty to perform the optimization of volumen in the silicon (also
on Ge) using the TB-MBJ potential.
I run Optimize.job, but in one of the cycles get stuck in lapw0!
Can you help with this, any ideas?
PDTA: There appears no error, just stagnate in one cycle
Jos? A. Camargo
The problem comes probably from the subroutine brj.f (the Newton
algorithm can not find the solution to the equation).
Does the problem appear for all volumes? Maybe you could send a zip file
which contains all input files such that we can test it ourself.
But, beside this I do not recommend to
Dear Blaha,
Thank you. Then i can find the minimum energy structure with low RKMAX.
After that using minimum energy structure lattice parameter with actual RKMAX,
i have to run SCF and mini. am i correct?
Peter Blaha pblaha at theochem.tuwien.ac.at wrote:
Yes, but you would NEVER do the
I am trying to optimize Fe2Ti system for more than a month. Still i am facing
problem in it.
Structure Details: Positions of atoms Fe (0,0,0) and (0.1705,0.341,1/4)
Ti (1/3,2/3,0.5647)
a=b=4.794 A
Certainly the message:
mini.error (stop in mini forces small)
is NOT an error, but leads to a stop because the optimization has finished
properly.
The
lapw1.error (Cholesky INFO = 2198 'SECLR4' - POTRF (scalarpack/lapack) failed)
is a real error. Often it comes because your structure is wrong
Dear Blaha,
Thanks for your reply.
I want to find the enthalpy of formation of Fe2Ti. I know that RKMAX=10 is
high for Fe2Ti. I thought that higher RKMAX will increase the accuracy and
computation time. I have chosen convergence criteria for RKAMX is 5mev/atom
(~0.0003Ry/atom).
Dear sir,
when I run ./optimize.job for spin polarized case
with option in it
CrAspin_vol_-15.0 \
CrAspin_vol_-10.0 \
CrAspin_vol__-5.0 \
Dear wien2k user's I am getting some error message during optimization
of lattice parameter.
My case spin polarised.
I have edit optimize.job file as
#cp $i.clmsum CrAs.clmsum
#x dstart
x dstart -c
#run_lapw -ec 0.0001 -in1new 3 -in1orig -renorm
runsp_lapw -ec
As you run only dstart (and not x dstart -c -up/dn), you seem to have a
nonspinpolarized run. But you use runsp.
Stefaan
Udai Pratap Verma wrote:
Dear wien2k user's I am getting some error message during optimization
of lattice parameter.
My case spin polarised.
I have edit optimize.job
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