[Wien] Need Your help

[Sikander Azam]

Dear UserWill some body help me that how to calculate the joint density of 
states.waiting for your kind reply.with best regardssikander___
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[Wien] Need your help please

[Sikander Azam]

Resp. AllCalculating the Fermi surface, I am facing the following problem, 
please help me.
Error in lapw2'FERMI" -# of k-points in up and down not equal:'FERMI" -k1, 224 
225 check INPUTS OF LAPW1

With best regardssikander
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Re: [Wien] Need your help please

[Sikander Azam]

Resp. P.BlahaThanks sir for your kind reply.with best regardssikander  


 On Tuesday, May 5, 2015 5:33 AM, Peter Blaha 
 wrote:
   
 

 In a spin-polarized case, you have to calculate both spins (up and dn), 
before you can run  x lapw2 -up -fermi

Probably this cannot be done directly in xcrysden, but you need to execute

x lapw1 -dn    in a terminal window.

On 05/05/2015 01:40 PM, Sikander Azam wrote:
> Resp. All
> Calculating the Fermi surface, I am facing the following problem, please
> help me.
>
> Error in lapw2
> 'FERMI" -# of k-points in up and down not equal:
> 'FERMI" -k1, 224 225 check INPUTS OF LAPW1
>
> With best regards
> sikander
>
>
>
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> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 

                                      P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300            FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:  http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--
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[Wien] Need your help please

[sikander Azam]

Dear all
I need the answer for the following question
I am using the Wien2k code to calculate the imaginary part of the complex
dielectric function   has certain limitations: the local field effects are
neglected, phonon contributions to the optical spectra band gap and
excitonic effects are not taken into account. But how i can comment the
accuracy (reasonability) of the obtained optical spectra.
with best regards
sikander
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[Wien] Need your help

[sikander Azam]

Dear Professor Blaha and all other members
I posted this yesterday also but got no response, so posted it again,
please I need the answer for the following question
I am using the Wien2k code to calculate the imaginary part of the complex
dielectric function   has certain limitations: the local field effects are
neglected, phonon contributions to the optical spectra band gap and
excitonic effects are not taken into account. But how i can comment the
accuracy (reasonability) of the obtained optical spectra.
with best regards
sikander
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[Wien] Need your help

[sikander Azam]

Dear All
please help me how to solve this problem
**  Error in Parallel LAPW1
**  LAPW1 STOPPED at Fri Jul 10 18:16:53 CEST 2015
**  check ERROR FILES!
Error in LAPW1
 'SELECT' - no energy limits found for atom  12  L= 2

 'SELECT' - E-bottom   -3.02345   E-top -200.0

Error in LAPW1
 'SELECT' - no energy limits found for atom  12  L= 2

 'SELECT' - E-bottom   -3.02345   E-top -200.0

Error in LAPW1
 'SELECT' - no energy limits found for atom  12  L= 2

 'SELECT' - E-bottom   -3.02345   E-top -200.0

Error in LAPW1
 'SELECT' - no energy limits found for atom  12  L= 2

 'SELECT' - E-bottom   -3.02345   E-top -200.0

Error in LAPW1
 'SELECT' - no energy limits found for atom  12  L= 2

 'SELECT' - E-bottom   -3.02345   E-top -200.0

Error in LAPW1
 'SELECT' - no energy limits found for atom  12  L= 2

 'SELECT' - E-bottom   -3.02345   E-top -200.0

Regards
Azam
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[Wien] lattice parameters not consistent with the space group

[sikander Azam]

Dear wien users
Usually when I am doing calculations for the rhombohedral structure I am
getting "lattice parameters not consistent with the space group" this
problem.

Please help me regarding this.

I will be highly obliged. Thanks in advance.

With best regards

sikander
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[Wien] (no subject)

[sikander Azam]

Dear Wien2K user
I am facing the following problem in the initialization please help me.
Thanks in advance
regards
sikander

-6.0

LSTART ENDS

0.043u 0.014s 0:05.41 0.9% 0+0k 0+120io 0pf+0w

ERROR !!! nstop, iter, tets, test 362 1 9.99974752427E-007 nstop, iter,
tets, test 362 1 9.99974752427E-007  nstop, iter, tets, test 362 1
9.99974752427E-007 nstop, iter, tets, test 362 1 9.99974752427E-007

You have to change your atomic configuration in NiO_new.inst

-> continue with kgen or edit the NiO_new.inst file and rerun lstart
(c/e)

c

-> in  NiO_new.in1_st  select   RKmax ( usually 5.0 - 9.0 )

-> in  NiO_new.in2_st  select   LM's, GMAX and Fermi-Energy method

>   inputfiles prepared (10:34:19)

>   inputfiles for lapw1c/2c prepared, no inversion present
(10:34:19)

>   kgen  (10:34:19)1  symmetry operations without inversion

 inversion added (non-spinpolarized non-so calculation)

  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)

20

 length of reciprocal lattice vectors:   1.319   1.319   1.319   2.714
2.714   2.714

  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)

1

   4  k-points generated, ndiv=   2   2   2

KGEN ENDS

0.000u 0.008s 0:07.88 0.0% 0+0k 24+32io 2pf+0w

-> check in  NiO_new.klist  number of generated K-points

-> continue with dstart or execute kgen again or exit (c/e/x)

c

>   dstart -c -p   (10:34:32) running dstart in single mode

forrtl: severe (24): end-of-file during read, unit 81, file
/data/khanw/4-22-15/NiO/new/NiO/new1/NiO_new/NiO_new.rsp

Image  PCRoutineLine
Source

dstart 00457385  Unknown   Unknown  Unknown

dstart 0040FBBE  init_ 132  init.F

dstart 0040E921  MAIN__ 15  dstart.F

dstart 00403A36  Unknown   Unknown  Unknown

libc.so.6  00395661ECDD  Unknown   Unknown  Unknown

dstart 00403929  Unknown   Unknown  Unknown

0.023u 0.037s 0:00.06 83.3%   0+0k 0+24io 0pf+0w

error: command   /home/khanw/wien2k_13_comp/dstartpara -c dstart.def
failed

   stop error
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Re: [Wien] (no subject)

[sikander Azam]

Dear sir Gerhard
Please guide me what to change in the NiO_new.inst file, I am sorry to say
I don't know.
With best regards
sikander

On Mon, Jul 20, 2015 at 2:08 AM, Fecher, Gerhard 
wrote:

> why did you continue after the program told you:
> You have to change your atomic configuration in NiO_new.inst
>
> 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 Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> 
> Von: wien-boun...@zeus.theochem.tuwien.ac.at [
> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von sikander Azam [
> sikander.physi...@gmail.com]
> Gesendet: Montag, 20. Juli 2015 10:46
> An: Wien@zeus.theochem.tuwien.ac.at
> Betreff: [Wien] (no subject)
>
> Dear Wien2K user
> I am facing the following problem in the initialization please help me.
> Thanks in advance
> regards
> sikander
>
> -6.0
> LSTART ENDS
> 0.043u 0.014s 0:05.41 0.9% 0+0k 0+120io 0pf+0w
> ERROR !!! nstop, iter, tets, test 362 1 9.99974752427E-007 nstop,
> iter, tets, test 362 1 9.99974752427E-007  nstop, iter, tets, test 362
> 1 9.99974752427E-007 nstop, iter, tets, test 362 1
> 9.99974752427E-007
> You have to change your atomic configuration in NiO_new.inst
> -> continue with kgen or edit the NiO_new.inst file and rerun lstart
> (c/e)
> c
> -> in  NiO_new.in1_st  select   RKmax ( usually 5.0 - 9.0 )
> -> in  NiO_new.in2_st  select   LM's, GMAX and Fermi-Energy method
> >   inputfiles prepared (10:34:19)
> >   inputfiles for lapw1c/2c prepared, no inversion present
>  (10:34:19)
> >   kgen  (10:34:19)1  symmetry operations without
> inversion
>  inversion added (non-spinpolarized non-so calculation)
>   NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
> 20
>  length of reciprocal lattice vectors:   1.319   1.319   1.319   2.714
>  2.714   2.714
>   Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
> 1
>4  k-points generated, ndiv=   2   2   2
> KGEN ENDS
> 0.000u 0.008s 0:07.88 0.0% 0+0k 24+32io 2pf+0w
> -> check in  NiO_new.klist  number of generated K-points
> -> continue with dstart or execute kgen again or exit (c/e/x)
> c
> >   dstart -c -p   (10:34:32) running dstart in single mode
> forrtl: severe (24): end-of-file during read, unit 81, file
> /data/khanw/4-22-15/NiO/new/NiO/new1/NiO_new/NiO_new.rsp
> Image  PCRoutineLineSource
> dstart 00457385  Unknown   Unknown  Unknown
> dstart 0040FBBE  init_ 132  init.F
> dstart 0040E921  MAIN__ 15
> dstart.F
> dstart 00403A36  Unknown   Unknown  Unknown
> libc.so.6  00395661ECDD  Unknown   Unknown  Unknown
> dstart 00403929  Unknown   Unknown  Unknown
> 0.023u 0.037s 0:00.06 83.3%   0+0k 0+24io 0pf+0w
> error: command   /home/khanw/wien2k_13_comp/dstartpara -c dstart.def
>  failed
>stop error
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Re: [Wien] Segmentation fault in Supercell Calculation

[sikander Azam]

Dear sir,
Mostly I also get the same problem, what I do, leave the struct . file and
again do the initialization and then it's run well.
Regards
On 28 Jul 2015 21:25, "Lan, Wangwei"  wrote:

>  Dear Professor Marks:
>
>
>  I've check everything you have mentioned, they are all fine,
> nevertheless it still don't work. I think the input files are ok since I
> have no problem running in non-parallel mode.
>
> I tried to make the supercell smaller (2x1x1), then it works. However, I
> don't know why that happens.
>
> By the way, I have "ulimit -s unlimited " in my .bashrc file. I'v also 
> adjusted
> the RKMAX and RMT before.
>
>
>  Sincerely
>
> Wangwei Lan
>
>
>
>
>  --
> *From:* wien-boun...@zeus.theochem.tuwien.ac.at <
> wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Laurence Marks <
> l-ma...@northwestern.edu>
> *Sent:* Tuesday, July 28, 2015 13:09
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Segmentation fault in Supercell Calculation
>
>  You have what is called a "Segmentation Violation" which was detected by
> 4 of the nodes and they called an error handler which stopped the mpi job
> on all the CPU's.
>
>  This is normally because you have an error of some sort in your input
> files, any of case.in0, case.clmsum (and clmup/dn if you are using spin
> polarized).
>
>  1) Check that you do not have overlapping spheres and/or other mistakes.
> 2) Check your error files, e.g. "cat *.error". Are any others (e.g.
> dstart.error) not empty? Did you ignore an error during setup?
> 3) Check the lapw0 output in case.output0* -- maybe shows what is wrong.
>
>  There are many possible sources, you have to find the specific one.
>
>
> On Tue, Jul 28, 2015 at 12:57 PM, Lan, Wangwei  wrote:
>
>>  Dear WIEN2k user:
>>
>>
>>  I am using wien2k_14.2 on CentOS release 5.8. ifort version 12.1.3 with
>> MKL.
>>
>>
>>
>>  After generating a 2x2x1 supercell with 30 atoms, I tried to do the scf
>> calculation. However, I got some errors. I'v attached it at the end of this
>> email. My wien2k was installed correctly. It works well for other
>> calculations. It also worked if I run non-parallel calculation for
>> supercell. I'v searched the mail-list, but can't find any solutions. Could
>> you give me a hint on how to solve the problem? Thank you very much.
>>
>>
>>
>>  Sincerely
>>
>> Wangwei Lan
>>
>>
>>
>>  On lapw0.error shows:
>>
>>
>>
>> 'Unknown' - SIGSEGV
>>
>>
>>
>>  On super.dayfile shows:
>>
>>
>>  Child id   0 SIGSEGV
>>
>>  Child id   8 SIGSEGV
>>
>>  Child id  18 SIGSEGV
>>
>>  Child id  23 SIGSEGV
>>
>>  Child id  17 SIGSEGV
>>
>>
>>
>>  On Screen shows:
>>
>> w2k_dispatch_signal(): received: Segmentation fault
>>
>> w2k_dispatch_signal(): received: Segmentation fault
>>
>> w2k_dispatch_signal(): received: Segmentation fault
>>
>> w2k_dispatch_signal(): received: Segmentation fault
>>
>> w2k_dispatch_signal(): received: Segmentation fault
>>
>> w2k_dispatch_signal(): received: Segmentation fault
>>
>> w2k_dispatch_signal(): received: Segmentation fault
>>
>> --
>>
>> MPI_ABORT was invoked on rank 18 in communicator MPI_COMM_WORLD
>>
>> with errorcode 451782144.
>>
>>
>>  NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
>>
>> You may or may not see output from other processes, depending on
>>
>> exactly when Open MPI kills them.
>>
>> --
>>
>> --
>>
>> mpirun has exited due to process rank 18 with PID 26388 on
>>
>> node corfu.magnet.fsu.edu exiting without calling "finalize". This may
>>
>> have caused other processes in the application to be
>>
>> terminated by signals sent by mpirun (as reported here).
>>
>> --
>>
>> [corfu.magnet.fsu.edu:26369] 23 more processes have sent help message
>> help-mpi-api.txt / mpi-abort
>>
>> [corfu.magnet.fsu.edu:26369] Set MCA parameter
>> "orte_base_help_aggregate" to 0 to see all help / error messages
>>
>>
>>  >   stop error
>>
>>
>>
>>
>
>
>  --
>  Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu
> Corrosion in 4D: MURI4D.numis.northwestern.edu
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
>
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>
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[Wien] need your help

[sikander Azam]

Dear all
When we plot the band structure so what the brillion zone symmetry shows
i.e. lets suppose Gamma point (0 0 0) what this zero shows, these are u v w
or h k l or x y z.
regards
sikander
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Re: [Wien] need your help

[sikander Azam]

Resp prof
Thanks sir a lot.
Regards
Sikander
On 4 Aug 2015 10:58, "Xavier Rocquefelte" <
xavier.rocquefe...@univ-rennes1.fr> wrote:

> You must also read this document produced by Stefaan Cottenier.
>
> http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW-2_cottenier.pdf
>
> In particular p43 and the following pages.
> Regards
> Xavier
>
>
> sikander Azam  a écrit :
>
> > Dear all
> > When we plot the band structure so what the brillion zone symmetry shows
> > i.e. lets suppose Gamma point (0 0 0) what this zero shows, these are u
> v w
> > or h k l or x y z.
> > regards
> > sikander
> >
>
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>
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[Wien] Need your help

[sikander Azam]

Resp. All
I am doing calculations on TiO2, I made the super cell and doped Ni. I used
GGA+U but when the calculations finished this give me the metallic nature,
but using the GGA+U on TiO2 I got the almost 3.0 eV band.
Please help me in this regards
sikander
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Re: [Wien] Need your help

[sikander Azam]

Resp Sir Laurence Marks
Thank sir for the reply.
*Regards*
*sikander*

On Thu, Aug 13, 2015 at 4:42 AM, Laurence Marks 
wrote:

> Ti is 4+ (valence), Ni is 2+. Unless you add oxygen vacancies it will
> always be metallic (degenerate semiconductor). There is nothing wrong!
>
> ---
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> http://www.numis.northwestern.edu
> Corrosion in 4D http://MURI4D.numis.northwestern.edu
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
> On Aug 13, 2015 06:36, "sikander Azam" 
> wrote:
>
>> Resp. All
>> I am doing calculations on TiO2, I made the super cell and doped Ni. I
>> used GGA+U but when the calculations finished this give me the metallic
>> nature, but using the GGA+U on TiO2 I got the almost 3.0 eV band.
>> Please help me in this regards
>> sikander
>>
>
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>
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[Wien] need your help please

[sikander Azam]

Dear user
I am doing calculations on silicon dioxide, but When I make the supercell,
and replace Oxygen by Nitrogen. This give me metalic nature,
 Please help me in this regards
Regards
sikander
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Re: [Wien] need your help please

[sikander Azam]

Resp. Prof. Víctor Luaña
Thanks sir for your reply, but sir experimentally silcon dioxide has 8.0 eV
band gap, but when I doped Nitrogen at Oxygen site then I get metallic
nature. This is the confusion.
Regards
sikander

On Thu, Sep 10, 2015 at 3:24 AM, Víctor Luaña <
vic...@fluor.quimica.uniovi.es> wrote:

> On Thu, Sep 10, 2015 at 03:07:41AM -0700, sikander Azam wrote:
> > Dear user
> > I am doing calculations on silicon dioxide, but When I make the
> supercell,
> > and replace Oxygen by Nitrogen. This give me metalic nature,
> >  Please help me in this regards
>
> Sikander,
>
> Silicon nitride, Si3N4, exists in nature as a ceramic and very hard
> material. The description in your e-mail does not corresponds to this
> compound. Try to revise your ideas on chemistry. The cif of Si3N4 can
> be found in the "Crystallography Open Database"
>
> 
>
> Regards,
>  Dr. Víctor Luaña
> --
>  .  ."In science a person can be convinced by a good argument.
> / `' \   That is almost impossible in politics or religion"
>/(o)(o)\  (Adapted from Carl Sagan)
>   /`. \/ .'\  "Lo mediocre es peor que lo bueno, pero también es peor
>  /   '`'`   \ que lo malo, porque la mediocridad no es un grado, es una
>  |  \'`'`/  | actitud" -- Jorge Wasenberg, 2015
>  |  |'`'`|  | (Mediocre is worse than good, but it is also worse than
>   \/`'`'`'\/  bad, because mediocrity is not a grade, it is an attitude)
> ===(((==)))==+=
> ! Dr.Víctor Luaña, in silico chemist & prof. !"I have two kinds of
> problems,
> ! Departamento de Química Física y Analítica ! the urgent and the
> important.
> ! Universidad de Oviedo, 33006-Oviedo, Spain ! The urgent are not
> important,
> ! e-mail:   vic...@fluor.quimica.uniovi.es   ! and the important are never
> ! phone: +34-985-103491  fax: +34-985-103125 ! urgent.
> ++(Dwight D.
> Eisenhower)
>  GroupPage : http://azufre.quimica.uniovi.es/
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[Wien] Need your help

[sikander Azam]

Dear all
I did the calculations for SnS2, this gives me the band gap above 1.0 eV.
But when I do the superstitial doping i.e. dope P/Se/Te i get the metallic
nature.
Why?
Please help me in this regards
sikander
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[Wien] Need your help

[sikander Azam]

Dear All
I am doing initialization but I got the following problem, please help me
in this regard.
Sikander

:WARNING: 2.424  Au   CORE electrons leak out of MT-sphere 
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy

:WARNING: 2.424  Au   CORE electrons leak out of MT-sphere 
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy

:WARNING: 2.424  Au   CORE electrons leak out of MT-sphere 
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy

:WARNING: 1.239  Ag   CORE electrons leak out of MT-sphere 
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy

:WARNING: 1.239  Ag   CORE electrons leak out of MT-sphere 
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy
LSTART ENDS
1.399u 0.062s 0:06.52 22.2% 0+0k 2144+3168io 10pf+0w
WARNING:   2.424 Au   CORE electrons leak out of MT-sphere 
WARNING:   2.424 Au   CORE electrons leak out of MT-sphere 
WARNING:   2.424 Au   CORE electrons leak out of MT-sphere 
WARNING:   1.239 Ag   CORE electrons leak out of MT-sphere 
WARNING:   1.239 Ag   CORE electrons leak out of MT-sphere 
   check case.outputst how much core charge leaks out
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[Wien] need your help please

[sikander Azam]

Resp. all
I am confused a bit that the Properties like, Electronic structure, optical
and thermoelectric properties are microscopic or macroscopic properties.
Regards
SIkander
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[Wien] Need your help please

[sikander Azam]

Dear All
What is no shape approximation?
Regards
SIkander
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[Wien] Regarding spin orbit coupling calculations (SOC)

[sikander Azam]

Dear All
I have one query regarding the spin orbit coupling calculations. Ca n I did
the SO-calculations with out apply U and spin polarization. If yes, then
please help me that, how to calculate the density of states. I means the
commands for calculating the density of states.
Regards
Azam
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[Wien] Need your attention please

[sikander Azam]

Resp. All
I am a bit confused with some logic, please clear me on the following
questions

   1. what are the strengths and weaknesses of the DFT in contrast to the
   more traditional wave function approach
   2. What are the properties of this “gas” I mean the “homogeneous
   electron gas” which is used as a model to obtain the LDA
   exchange-correlation energy? It is the same electron gas as used, say, in
   Drude- Sommerfeld model?


Regards
Sikander
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[Wien] Need help please

[sikander Azam]

Dear User
I am confused, that in the LAPW method the potential is spherically
symmetric potential in the Muffin-tin region while in the FPLAPW method the
potential is not spherically symmetric?
please explain it.
Regards
Sikander
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[Wien] Regarding bandstructure

[sikander Azam]

Resp. all
I am facing one problem in calculating the band structure. I am using the
wien2k code for my calculations, so when i calculated the band-structure it
shows the direct band gap nature but the previously calculation where they
use the Quantum-ESPRESSO code shows indirect band gap nature. I tried to
plot with same symmetry points (VBM Y Z M G X) but unfortunately it does
not exist with me. the structure is monoclinic (space group # 12).
So please help me.
Regards
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Re: [Wien] case.intrans file

[sikander Azam]

Dear Sadek
For the intrans file you have to use your scf file, from where you have to
take the Fermi energy as well as number of electrons.
rgards
sikander

On Fri, Oct 16, 2015 at 7:42 AM,  wrote:

> Dear All,
> I want to use the BoltzTrap to calculate the transport coefficient for
> some compounds. So at first I tried to run it for the Bi2Te3 example. In
> the Case.intrans, Bi2Te3.intrans, file in the third row we have to
> insert the number of valence elctrons. I thought that we can get this
> number from the case.inst, Bi2Te3.inst, file. But when I counted the
> number of valence electrons in this file, Bi2Te3.inst , I found them
> different from the number written in the Bi2Te3.intrans file that comes
> with the BoltzTrap package,61 instead of 87. So my question is, how can
> I get the number of valence electrons that must be inserted in the
> case.intrans file for this case and hence for another cases?
> Best regards
>
>
>
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[Wien] Need your help

[sikander Azam]

Dear All
I am doing calculation.. using GGA+U and getting the following problem
"Error in Vorb"
please help me in this regards.
Thanks in advance.
regards
SIkander
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Re: [Wien] Need your help

[sikander Azam]

Dear Sir (Gavin Abo)
Yes sir all the files are correct, but i don't know what's the reason. But
I will check it again.
Regards
SIkander

On Wed, Oct 21, 2015 at 5:57 AM, Gavin Abo  wrote:

> Did you check the error files (cat *.error) [
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12460.html
> ]?  Is your case.inorb and case.indm(c) files okay [
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10408.html
> ]?
>
>
> On 10/21/2015 4:27 AM, sikander Azam wrote:
>
>> Dear All
>> I am doing calculation.. using GGA+U and getting the following problem
>> "Error in Vorb"
>> please help me in this regards.
>> Thanks in advance.
>> regards
>> SIkander
>>
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[Wien] need your help

[sikander Azam]

Dear All
Please help me in fixing the following error
** Error in Parallel LAPW1 ** LAPW1 STOPPED at Sun Oct 25 18:30:40 CET 2015
** check ERROR FILES! Error in LAPW1 'SELECT' - no energy limits found for
atom 1 L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 Error in LAPW1
'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' - E-bottom
-200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits
found for atom 1 L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 Error
in LAPW1 'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' -
E-bottom -200.0 E-top -200.0
Regards
SIkander
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Re: [Wien] need your help

[sikander Azam]

Dear Sir Gavin Abo
Thanks sir for your help.
Regards
Sikander

On Sun, Oct 25, 2015 at 6:55 PM, Gavin Abo  wrote:

> Search the mailing list archive [
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/ ].
>
> When E-bottom and E-top are both -200, that typically indicates that
> something is likely wrong with the struct file [
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10860.html
> ].
>
>
> On 10/25/2015 11:34 AM, sikander Azam wrote:
>
> Dear All
> Please help me in fixing the following error
> ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Sun Oct 25 18:30:40 CET
> 2015 ** check ERROR FILES! Error in LAPW1 'SELECT' - no energy limits found
> for atom 1 L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 Error in
> LAPW1 'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' - E-bottom
> -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits
> found for atom 1 L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 Error
> in LAPW1 'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' -
> E-bottom -200.0 E-top -200.0
> Regards
> SIkander
>
>
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Re: [Wien] need your help

[sikander Azam]

Dear
Yesterday the problem with the run -in1new 1 has been solved but now I am
facing this problem,

Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI
'FERMI' - ENERGY OF LOWER BOUND : -1.27904 'FERMI' - NUMBER OF STATES AT
THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : 1.87113 'FERMI'
- NUMBER OF STATES AT THE UPPER BOUND : 18.0 'FERMI' - ADD 18.0
'FERMI' - SOS 0.....0001.....750 'FERMI' -
NOS **
please help me in this regard.
Regards
SIkander

On Sun, Oct 25, 2015 at 10:58 AM, sikander Azam  wrote:

> Dear Sir Gavin Abo
> Thanks sir for your help.
> Regards
> Sikander
>
> On Sun, Oct 25, 2015 at 6:55 PM, Gavin Abo  wrote:
>
>> Search the mailing list archive [
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/ ].
>>
>> When E-bottom and E-top are both -200, that typically indicates that
>> something is likely wrong with the struct file [
>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10860.html
>> ].
>>
>>
>> On 10/25/2015 11:34 AM, sikander Azam wrote:
>>
>> Dear All
>> Please help me in fixing the following error
>> ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Sun Oct 25 18:30:40 CET
>> 2015 ** check ERROR FILES! Error in LAPW1 'SELECT' - no energy limits found
>> for atom 1 L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 Error in
>> LAPW1 'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' - E-bottom
>> -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits
>> found for atom 1 L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 Error
>> in LAPW1 'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' -
>> E-bottom -200.0 E-top -200.0
>> Regards
>> SIkander
>>
>>
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>>
>
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[Wien] Need help to resolve the QTL-B.GT.15., Ghostbands problem

[sikander Azam]

Dear All
Please help me that how to solve the following problem
Error in LAPW2
 'l2main' - QTL-B.GT.15., Ghostbands, check scf files
Regards
Sikander
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Re: [Wien] Need help to resolve the QTL-B.GT.15., Ghostbands problem

[sikander Azam]

Resp sir Gavin abo
Thanks a lot sir.
Regards
Sikander
On 26 Oct 2015 17:01, "Gavin Abo"  wrote:

> See:
>
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09303.html
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06270.html
>
> On 10/26/2015 9:19 AM, sikander Azam wrote:
>
>> Dear All
>> Please help me that how to solve the following problem
>> Error in LAPW2
>>  'l2main' - QTL-B.GT.15., Ghostbands, check scf files
>> Regards
>> Sikander
>>
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[Wien] need help

[sikander Azam]

Dear All
How i can obtain the value of tau from my calculated electronic
conductivity and from the experimental electronic conductivity.
Regards
Azam
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Re: [Wien] need help

[sikander Azam]

Resp. Gavin Abo
Thanks sir for the reply, I got the point.
Regards
Sikander

On Thu, Jan 21, 2016 at 1:02 AM, Gavin Abo  wrote:

> If you have the calculated rho/tau from BoltzTraP, (rho/tau)_calculated,
> and the experimental conductivity, rho_experimental, you could use the
> equation given in the "How can I calculate the conductivity" in the "1.3
> Frequently Asked Question" section of the BoltzTraP UserGuide to estimate
> what the tau might be, which is
>
> tau = rho_experimental/(rho/tau)_calculated
>
>
> On 1/21/2016 1:10 AM, sikander Azam wrote:
>
> Dear All
> How i can obtain the value of tau from my calculated electronic
> conductivity and from the experimental electronic conductivity.
> Regards
> Azam
>
>
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Re: [Wien] need help

[sikander Azam]

Resp. Karel Vyborny
Thanks sir for the reply,
Regards
Sikander

On Thu, Jan 21, 2016 at 2:16 AM, sikander Azam 
wrote:

> Resp. Gavin Abo
> Thanks sir for the reply, I got the point.
> Regards
> Sikander
>
> On Thu, Jan 21, 2016 at 1:02 AM, Gavin Abo  wrote:
>
>> If you have the calculated rho/tau from BoltzTraP, (rho/tau)_calculated,
>> and the experimental conductivity, rho_experimental, you could use the
>> equation given in the "How can I calculate the conductivity" in the "1.3
>> Frequently Asked Question" section of the BoltzTraP UserGuide to estimate
>> what the tau might be, which is
>>
>> tau = rho_experimental/(rho/tau)_calculated
>>
>>
>> On 1/21/2016 1:10 AM, sikander Azam wrote:
>>
>> Dear All
>> How i can obtain the value of tau from my calculated electronic
>> conductivity and from the experimental electronic conductivity.
>> Regards
>> Azam
>>
>>
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>>
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[Wien] Need your help

[sikander Azam]

Dear All
Can we calculate Poloran in wien2k? if yes, please guide me how to
calculate it.
Regards
Sikander
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[Wien] Need you help

[sikander Azam]

Dear All
In my scf calculations I got the following problem
*Error in LAPW2*
* 'FERMI' - EFERMI OUT OF ENERGY RANGE*
* 'FERMI' - STOP IN EFI*
* 'FERMI' - ENERGY OF LOWER BOUND :   0.76446
   *
* 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND   : 229.28633
   *
* 'FERMI' - ENERGY OF UPPER BOUND :   0.76446
   *
* 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND   : 229.28636
   *
* 'FERMI' - ADD  228.78413
*
* 'FERMI' - SOS 0..........000
*
* 'FERMI' - NOS ** *
Please help me in this regards.
Regards
Azam
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[Wien] Regarding mBJ plus U

[sikander Azam]

Dear all
I am doing calculations using mBJ plus U, but when the calculations
complete, I get that energy is not converged. But when I check the SCF file
I get a constant value of 0.52341000 for energy convergence and 0.34568
values for charge convergence.
So I don't understand on the logic. please help me that what should I do.
Should I continue with these calculations and find the properties or some
one will give me some suggestions.
Thanks in advance.
Regards
Azam
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Re: [Wien] Regarding mBJ plus U

[sikander Azam]

Dear Gavin abin
Thanks Sir for the reply, but I ran it for 60 cycle two times with commands
runsp-lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60
Regards
Sikander
On 8 Mar 2016 14:36, "Gavin Abo"  wrote:

> How many cycles did the calculation run for and what did you set for the
> maximum number of iterations (i.e., the number that you set for the -i
> option)?
>
> If you did not use the -i option, just
>
> run_lapw or runsp_lapw
>
> The program will run up to 40 cycles by default.
>
> It is common for a mBJ calculation to not be able to reach converge within
> 40 cycles [1-3], which is why it suggests during the running of init_mbj
> that you increase the maximum number of interactions.  The example the
> init_mbj script gives is to set -i to 80:
>
> run_lapw -i 80 (or runsp_lapw -i 80)
>
> [1]
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06119.html
> [2]
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09879.html
> [3]
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02833.html
>
> On 3/8/2016 3:51 AM, sikander Azam wrote:
>
>>
>> Dear all
>> I am doing calculations using mBJ plus U, but when the calculations
>> complete, I get that energy is not converged. But when I check the SCF file
>> I get a constant value of 0.52341000 for energy convergence and 0.34568
>> values for charge convergence.
>> So I don't understand on the logic. please help me that what should I do.
>> Should I continue with these calculations and find the properties or some
>> one will give me some suggestions.
>> Thanks in advance.
>> Regards
>> Azam
>>
>> ___
> 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.tuwien.ac.at/index.html
>
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Re: [Wien] Regarding mBJ plus U

[sikander Azam]

Dear Laurence Marks
<https://plus.google.com/u/0/115978139881852385108?prsrc=4>
Thanks for your reply, Sir, actually we did mBJ+U calculations for parent
compound. We got the convergence. Then we produce the vacancies in the
parent compound, for that when we run the mBJ+U we get this problem i.e.
the energy is not converged.
So this is the only worry that why our calculations is not converging.
Firstly we give 60 cycles, then 80, but this also didn't solve our problem
i.e. we didnt got the convergence.


*Note:* By *grep :DIS *.scf* we get 0.21815 0.21815 0.21815 ..20
times
and by *grep :ENE *.scf* we get 0.5014 0.5014
.20 times

with best regard
Azam




On Tue, Mar 8, 2016 at 6:31 AM, Laurence Marks 
wrote:

> Please run the command below and post the result; it will provide some
> information about what is going on (although it may not answer everything).
> You can either run it in a linux shell (under bash) or paste it to a file
> (e.g. ~/bin/Check, $WIENROOT/Check or $WIENROOT/Check_lapw), do a "chmod
> a+x file" then just do "Check" (or whatever name you used).
>
> tail -n 10 *.scf $1 | grep -e :ADIST -e :DIR -e :MV -e GREED -e :FRMS
> -e :ENE -e :CHARG -e PRATT \
> -e :DIS -e "MIXING SC" -e ":RANK" -e PLANE | \
> grep -v -e "with 1.0" -e scheme -e CONTRIBUTION | \
> tail -n 50
>
>
> On Tue, Mar 8, 2016 at 8:17 AM, sikander Azam  > wrote:
>
>> Dear Gavin abin
>> Thanks Sir for the reply, but I ran it for 60 cycle two times with
>> commands
>> runsp-lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60
>> Regards
>> Sikander
>> On 8 Mar 2016 14:36, "Gavin Abo"  wrote:
>>
>>> How many cycles did the calculation run for and what did you set for the
>>> maximum number of iterations (i.e., the number that you set for the -i
>>> option)?
>>>
>>> If you did not use the -i option, just
>>>
>>> run_lapw or runsp_lapw
>>>
>>> The program will run up to 40 cycles by default.
>>>
>>> It is common for a mBJ calculation to not be able to reach converge
>>> within 40 cycles [1-3], which is why it suggests during the running of
>>> init_mbj that you increase the maximum number of interactions.  The example
>>> the init_mbj script gives is to set -i to 80:
>>>
>>> run_lapw -i 80 (or runsp_lapw -i 80)
>>>
>>> [1]
>>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06119.html
>>> [2]
>>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09879.html
>>> [3]
>>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02833.html
>>>
>>> On 3/8/2016 3:51 AM, sikander Azam wrote:
>>>
>>>>
>>>> Dear all
>>>> I am doing calculations using mBJ plus U, but when the calculations
>>>> complete, I get that energy is not converged. But when I check the SCF file
>>>> I get a constant value of 0.52341000 for energy convergence and 0.34568
>>>> values for charge convergence.
>>>> So I don't understand on the logic. please help me that what should I
>>>> do. Should I continue with these calculations and find the properties or
>>>> some one will give me some suggestions.
>>>> Thanks in advance.
>>>> Regards
>>>> Azam
>>>>
>>>> ___
>>> 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.tuwien.ac.at/index.html
>>>
>>
>
>
> --
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu ; Corrosion in 4D:
> MURI4D.numis.northwestern.edu
> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
> Co-Editor, Acta Cryst A
>
> ___
> 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.tuwien.ac.at/index.html
>
>
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Re: [Wien] Regarding mBJ plus U

[sikander Azam]

Dear laurence Marks
I am extremely sorry, this commands doesn't work with me. Please could you
make it easy for me.
Regards
Sikander
On 8 Mar 2016 15:36, "Laurence Marks"  wrote:

> Please run the command below and post the result; it will provide some
> information about what is going on (although it may not answer everything).
> You can either run it in a linux shell (under bash) or paste it to a file
> (e.g. ~/bin/Check, $WIENROOT/Check or $WIENROOT/Check_lapw), do a "chmod
> a+x file" then just do "Check" (or whatever name you used).
>
> tail -n 10 *.scf $1 | grep -e :ADIST -e :DIR -e :MV -e GREED -e :FRMS
> -e :ENE -e :CHARG -e PRATT \
> -e :DIS -e "MIXING SC" -e ":RANK" -e PLANE | \
> grep -v -e "with 1.0" -e scheme -e CONTRIBUTION | \
> tail -n 50
>
>
> On Tue, Mar 8, 2016 at 8:17 AM, sikander Azam  > wrote:
>
>> Dear Gavin abin
>> Thanks Sir for the reply, but I ran it for 60 cycle two times with
>> commands
>> runsp-lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60
>> Regards
>> Sikander
>> On 8 Mar 2016 14:36, "Gavin Abo"  wrote:
>>
>>> How many cycles did the calculation run for and what did you set for the
>>> maximum number of iterations (i.e., the number that you set for the -i
>>> option)?
>>>
>>> If you did not use the -i option, just
>>>
>>> run_lapw or runsp_lapw
>>>
>>> The program will run up to 40 cycles by default.
>>>
>>> It is common for a mBJ calculation to not be able to reach converge
>>> within 40 cycles [1-3], which is why it suggests during the running of
>>> init_mbj that you increase the maximum number of interactions.  The example
>>> the init_mbj script gives is to set -i to 80:
>>>
>>> run_lapw -i 80 (or runsp_lapw -i 80)
>>>
>>> [1]
>>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06119.html
>>> [2]
>>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09879.html
>>> [3]
>>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02833.html
>>>
>>> On 3/8/2016 3:51 AM, sikander Azam wrote:
>>>
>>>>
>>>> Dear all
>>>> I am doing calculations using mBJ plus U, but when the calculations
>>>> complete, I get that energy is not converged. But when I check the SCF file
>>>> I get a constant value of 0.52341000 for energy convergence and 0.34568
>>>> values for charge convergence.
>>>> So I don't understand on the logic. please help me that what should I
>>>> do. Should I continue with these calculations and find the properties or
>>>> some one will give me some suggestions.
>>>> Thanks in advance.
>>>> Regards
>>>> Azam
>>>>
>>>> ___
>>> 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.tuwien.ac.at/index.html
>>>
>>
>
>
> --
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu ; Corrosion in 4D:
> MURI4D.numis.northwestern.edu
> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
> Co-Editor, Acta Cryst A
>
> ___
> 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.tuwien.ac.at/index.html
>
>
___
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Re: [Wien] Regarding mBJ plus U

[sikander Azam]

Dear P . Blaha
Sir, I don't have f state, I applied on Ti , in which I have d-state.
Regards
Sikander
On 9 Mar 2016 06:28, "Peter Blaha"  wrote:

> mBJ works very well for bandgaps of s,p and even 3d electrons. HOwever, it
> is too weak to handle the atomic-like 4f electrons properly.
>
> xxx+U can handle the 4f electrons, but still very often the gap is too
> small (because it is then determined by the "other electrons" in 4f
> compounds), or one would need an unphysically large value of U.
>
> A combination of mBJ+U with a rather moderate U value looks quite good in
> many cases 
>
> Am 08.03.2016 um 22:37 schrieb Fecher, Gerhard:
>
>> 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 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
>> 
>> Von: wien-boun...@zeus.theochem.tuwien.ac.at [
>> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [
>> l-ma...@northwestern.edu]
>> Gesendet: Dienstag, 8. März 2016 18:20
>> An: A Mailing list for WIEN2k users
>> Betreff: Re: [Wien] Regarding mBJ plus U
>>
>> Repeating myself, please run the command I sent. All anyone can do with
>> the information you have provided to date is guess, probably wrong.
>>
>> On Tue, Mar 8, 2016 at 10:37 AM, sikander Azam <
>> sikander.physi...@gmail.com<mailto:sikander.physi...@gmail.com>> wrote:
>> Dear Laurence Marks<
>> https://plus.google.com/u/0/115978139881852385108?prsrc=4>
>> Thanks for your reply, Sir, actually we did mBJ+U calculations for parent
>> compound. We got the convergence. Then we produce the vacancies in the
>> parent compound, for that when we run the mBJ+U we get this problem i.e.
>> the energy is not converged.
>> So this is the only worry that why our calculations is not converging.
>> Firstly we give 60 cycles, then 80, but this also didn't solve our problem
>> i.e. we didnt got the convergence.
>>
>>
>> Note: By grep :DIS *.scf we get 0.21815 0.21815 0.21815 ..20 times
>> and by grep :ENE *.scf we get 0.5014 0.5014
>> .20 times
>>
>> with best regard
>> Azam
>>
>>
>>
>>
>> On Tue, Mar 8, 2016 at 6:31 AM, Laurence Marks > <mailto:l-ma...@northwestern.edu>> wrote:
>> Please run the command below and post the result; it will provide some
>> information about what is going on (although it may not answer everything).
>> You can either run it in a linux shell (under bash) or paste it to a file
>> (e.g. ~/bin/Check, $WIENROOT/Check or $WIENROOT/Check_lapw), do a "chmod
>> a+x file" then just do "Check" (or whatever name you used).
>>
>> tail -n 10 *.scf $1 | grep -e :ADIST -e :DIR -e :MV -e GREED -e :FRMS
>> -e :ENE -e :CHARG -e PRATT \
>> -e :DIS -e "MIXING SC" -e ":RANK" -e PLANE | \
>> grep -v -e "with 1.0" -e scheme -e CONTRIBUTION | \
>> tail -n 50
>>
>>
>> On Tue, Mar 8, 2016 at 8:17 AM, sikander Azam <
>> sikander.physi...@gmail.com<mailto:sikander.physi...@gmail.com>> wrote:
>>
>> Dear Gavin abin
>> Thanks Sir for the reply, but I ran it for 60 cycle two times with
>> commands
>> runsp-lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60
>> Regards
>> Sikander
>>
>> On 8 Mar 2016 14:36, "Gavin Abo" > gs...@crimson.ua.edu>> wrote:
>> How many cycles did the calculation run for and what did you set for the
>> maximum number of iterations (i.e., the number that you set for the -i
>> option)?
>>
>> If you did not use the -i option, just
>>
>> run_lapw or runsp_lapw
>>
>> The program will run up to 40 cycles by default.
>>
>> It is common for a mBJ calculation to not be able to reach converge
>> within 40 cycles [1-3], which is why it suggests during the running of
>> init_mbj that you increase the maximum number of interactions.  The example
>> the init_mbj script gives is to set -i to 80:
>>
>

Re: [Wien] Regarding mBJ plus U

[sikander Azam]

Dear Gavin abin
The constant value is not from beginning ,i get the constant value after
120 cycles.
Regards
Sikander
On 9 Mar 2016 06:28, "Peter Blaha"  wrote:

> mBJ works very well for bandgaps of s,p and even 3d electrons. HOwever, it
> is too weak to handle the atomic-like 4f electrons properly.
>
> xxx+U can handle the 4f electrons, but still very often the gap is too
> small (because it is then determined by the "other electrons" in 4f
> compounds), or one would need an unphysically large value of U.
>
> A combination of mBJ+U with a rather moderate U value looks quite good in
> many cases 
>
> Am 08.03.2016 um 22:37 schrieb Fecher, Gerhard:
>
>> 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 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
>> 
>> Von: wien-boun...@zeus.theochem.tuwien.ac.at [
>> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [
>> l-ma...@northwestern.edu]
>> Gesendet: Dienstag, 8. März 2016 18:20
>> An: A Mailing list for WIEN2k users
>> Betreff: Re: [Wien] Regarding mBJ plus U
>>
>> Repeating myself, please run the command I sent. All anyone can do with
>> the information you have provided to date is guess, probably wrong.
>>
>> On Tue, Mar 8, 2016 at 10:37 AM, sikander Azam <
>> sikander.physi...@gmail.com<mailto:sikander.physi...@gmail.com>> wrote:
>> Dear Laurence Marks<
>> https://plus.google.com/u/0/115978139881852385108?prsrc=4>
>> Thanks for your reply, Sir, actually we did mBJ+U calculations for parent
>> compound. We got the convergence. Then we produce the vacancies in the
>> parent compound, for that when we run the mBJ+U we get this problem i.e.
>> the energy is not converged.
>> So this is the only worry that why our calculations is not converging.
>> Firstly we give 60 cycles, then 80, but this also didn't solve our problem
>> i.e. we didnt got the convergence.
>>
>>
>> Note: By grep :DIS *.scf we get 0.21815 0.21815 0.21815 ..20 times
>> and by grep :ENE *.scf we get 0.5014 0.5014
>> .20 times
>>
>> with best regard
>> Azam
>>
>>
>>
>>
>> On Tue, Mar 8, 2016 at 6:31 AM, Laurence Marks > <mailto:l-ma...@northwestern.edu>> wrote:
>> Please run the command below and post the result; it will provide some
>> information about what is going on (although it may not answer everything).
>> You can either run it in a linux shell (under bash) or paste it to a file
>> (e.g. ~/bin/Check, $WIENROOT/Check or $WIENROOT/Check_lapw), do a "chmod
>> a+x file" then just do "Check" (or whatever name you used).
>>
>> tail -n 10 *.scf $1 | grep -e :ADIST -e :DIR -e :MV -e GREED -e :FRMS
>> -e :ENE -e :CHARG -e PRATT \
>> -e :DIS -e "MIXING SC" -e ":RANK" -e PLANE | \
>> grep -v -e "with 1.0" -e scheme -e CONTRIBUTION | \
>> tail -n 50
>>
>>
>> On Tue, Mar 8, 2016 at 8:17 AM, sikander Azam <
>> sikander.physi...@gmail.com<mailto:sikander.physi...@gmail.com>> wrote:
>>
>> Dear Gavin abin
>> Thanks Sir for the reply, but I ran it for 60 cycle two times with
>> commands
>> runsp-lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60
>> Regards
>> Sikander
>>
>> On 8 Mar 2016 14:36, "Gavin Abo" > gs...@crimson.ua.edu>> wrote:
>> How many cycles did the calculation run for and what did you set for the
>> maximum number of iterations (i.e., the number that you set for the -i
>> option)?
>>
>> If you did not use the -i option, just
>>
>> run_lapw or runsp_lapw
>>
>> The program will run up to 40 cycles by default.
>>
>> It is common for a mBJ calculation to not be able to reach converge
>> within 40 cycles [1-3], which is why it suggests during the running of
>> init_mbj that you increase the maximum number of interactions.  The example
>> the init_mbj script gives is to set -i to 80

[Wien] Comparison between wien2k calculated and experimental

[sikander Azam]

Dear all
I have a query about comparing my calculation using the WIEN2K code with
experimental data. We are doing our calculations at absolute temperature
and the experimentalist is doing his measurement at room temperature or
above. Then how I compare my calculations with the experimental,.
Regards
SIkander
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Re: [Wien] Comparison between wien2k calculated and experimental

[sikander Azam]

Dear Stefaan
Thanks a lot sir.
Regards
SIkander

On Mon, Mar 21, 2016 at 1:53 AM, Stefaan Cottenier <
stefaan.cotten...@ugent.be> wrote:

>
> I have a query about comparing my calculation using the WIEN2K code with
>> experimental data. We are doing our calculations at absolute temperature
>> and the experimentalist is doing his measurement at room temperature or
>> above. Then how I compare my calculations with the experimental,.
>>
>
> The difference is often ignored, in particular if the accuracy limitations
> of the XC-functional are comparable to the difference between calculation
> and experiment.
>
> An example of a more systematic investigation of the difference between
> DFT (PBE) and experiment for some properties can be found here (
> http://dx.doi.org/10.1080/10408436.2013.772503 -- open access, see in
> particular sec. 2.2 and sec. 3).
>
> Stefaan
>
>
> --
> Stefaan Cottenier
> Center for Molecular Modeling (CMM) &
> Department of Materials Science and Engineering (DMSE)
> Ghent University
> Technologiepark 903
> BE-9052 Zwijnaarde
> Belgium
>
> http://molmod.ugent.be
> http://www.ugent.be/ea/dmse/en
> email: stefaan.cotten...@ugent.be
>
> my conference talks on Youtube: http://goo.gl/P2b1Hs
> for China: http://i.youku.com/cottenierlectures
> ___
> 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.tuwien.ac.at/index.html
>
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Re: [Wien] Comparison between wien2k calculated and experimental

[sikander Azam]

Dear Karel
Thanks sir for the comment, yes sir sure mostly I am working on the optic
sides, it will be great if share your comments on this. But i will also
want to know about the electronic structure, if possible.
Regards
SIkander

On Mon, Mar 21, 2016 at 2:26 AM, Karel Vyborny  wrote:

> Dear Sikander,
> it is not clear in what respect you are trying to compare WIEN2k to
> experiments.  Let me add to what Stefaan sent you another quantity:
> optical absorption. Attached is an example of the calculated imaginary part
> of epsilon to be compared with experimental data shown in Fig. 1 of PRB 11,
> 1315. The agreement is, to my taste, satisfactory but there are some clear
> differences too. If you are interested in this, I'd be happy to comment.
>
> Sincerely,
>
> Karel
>
>
> --- x ---
> dr. Karel Vyborny
> Fyzikalni ustav AV CR, v.v.i.
> Cukrovarnicka 10
> Praha 6, CZ-16253
> tel: +420220318459
>
>
> On Mon, 21 Mar 2016, sikander Azam wrote:
>
> Dear allI have a query about comparing my calculation using the WIEN2K code
>> with experimental data. We are doing our calculations at absolute
>> temperature and the experimentalist is doing his measurement at room
>> temperature or above. Then how I compare my calculations with the
>> experimental,.
>> Regards
>> SIkander
>>
>>
> ___
> 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.tuwien.ac.at/index.html
>
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[Wien] CORE electrons leak out of MT-sphere

[sikander Azam]

Dear All
I have the following problem, please help me how to fix it.


  SELECT ENERGY to separate core and valence states:
  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
  ALTERNATIVELY: specify charge localization
  (between 0.97 and 1.0) to select core state
-6.0

:WARNING:14.061  Bi   CORE electrons leak out of MT-sphere 
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy
:WARNING: ORBITAL:  5P*-8.311-8.309
:WARNING: ORBITAL:  5P -6.497-6.495
:WARNING: ORBITAL:  4F-10.940   -10.939

:WARNING:14.061  Bi   CORE electrons leak out of MT-sphere 
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy
:WARNING: ORBITAL:  5P*-8.311-8.309
:WARNING: ORBITAL:  5P -6.497-6.495
:WARNING: ORBITAL:  4F-10.940   -10.939

:WARNING:14.061  Bi   CORE electrons leak out of MT-sphere 
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy
:WARNING: ORBITAL:  5P*-8.311-8.309
:WARNING: ORBITAL:  5P -6.497-6.495
:WARNING: ORBITAL:  4F-10.940   -10.939

:WARNING:15.406  La   CORE electrons leak out of MT-sphere 
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy
:WARNING: ORBITAL:  4D*-7.724-7.721
:WARNING: ORBITAL:  4D -7.505-7.503

:WARNING:14.061  Bi   CORE electrons leak out of MT-sphere 
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy
:WARNING: ORBITAL:  5P*-8.311-8.309
:WARNING: ORBITAL:  5P -6.497-6.495
:WARNING: ORBITAL:  4F-10.940   -10.939

:WARNING:15.406  La   CORE electrons leak out of MT-sphere 
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy
:WARNING: ORBITAL:  4D*-7.724-7.721
:WARNING: ORBITAL:  4D -7.505-7.503

:WARNING:15.406  La   CORE electrons leak out of MT-sphere 
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy
:WARNING: ORBITAL:  4D*-7.724-7.721
:WARNING: ORBITAL:  4D -7.505-7.503
LSTART ENDS
1.427u 0.027s 0:10.38 13.8% 0+0k 0+7240io 0pf+0w
WARNING:  14.061 Bi   CORE electrons leak out of MT-sphere 
WARNING:  14.061 Bi   CORE electrons leak out of MT-sphere 
WARNING:  14.061 Bi   CORE electrons leak out of MT-sphere 
WARNING:  15.406 La   CORE electrons leak out of MT-sphere 
WARNING:  14.061 Bi   CORE electrons leak out of MT-sphere 
WARNING:  15.406 La   CORE electrons leak out of MT-sphere 
WARNING:  15.406 La   CORE electrons leak out of MT-sphere 
   check La1Bi1S3.outputst how much core charge leaks out
   if you continue, file .lcore will be created and the scf-cycle
   will be run with core-density superposition
   alternatively you can rerun lstart with a smaller ECORE


Thanks in advance
Regards
sikander
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[Wien] Need your help

[sikander Azam]

Dear all
I am calculating the nonlinear susceptibility tensor, please could some one
tell me that what are the nonzero independent components for
Triclinic 
Monoclinic 
Orthorhombic 
Tetragonal 
Trigonal 
Hexagonal 
Regards
Azam
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Re: [Wien] Need your help

[sikander Azam]

Resp Gavin abin
Thanks a lot sir.
Regards
Sikander
On 2 Apr 2016 05:49, "Gavin Abo"  wrote:

> Clicked on the Google Preview button at
>
> http://store.elsevier.com/Nonlinear-Optics/Robert-Boyd/isbn-9780123694706/
>
> In the preview for the book titled "Nonlinear Optics, 3rd Edition" by R.
> Boyd, the TABLE 1.5.2 caption has:
>
> *Form of the second-order susceptibility tensor for each of the 32 crystal
> classes.*
>
> This table might give the answers that you are looking for.
>
> On 3/30/2016 2:02 AM, sikander Azam wrote:
>
> Dear all
> I am calculating the nonlinear susceptibility tensor, please could some
> one tell me that what are the nonzero independent components for
> Triclinic <https://en.wikipedia.org/wiki/Triclinic>
> Monoclinic <https://en.wikipedia.org/wiki/Monoclinic>
> Orthorhombic <https://en.wikipedia.org/wiki/Orthorhombic>
> Tetragonal <https://en.wikipedia.org/wiki/Tetragonal>
> Trigonal <https://en.wikipedia.org/wiki/Trigonal>
> Hexagonal <https://en.wikipedia.org/wiki/Hexagonal_crystal_system>
> Regards
> Azam
>
>
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[Wien] need some information

[sikander Azam]

Dear all
Please could some one give me the answer for the below question.

What are the relative advantages/disadvantages of FPLAPW method in
comparison with pseudopotential method, LMTO method, KKR Green function
method?

Regards

Sikander
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[Wien] Regarding WIEN2K

[sikander Azam]

Dear sir Petr Blaha and others
Why FOR FPLAPW method WIEN2K code is preferred than other FP codes like
fleur code and others.
Regards
Sikander
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Re: [Wien] Regarding WIEN2K

[sikander Azam]

Resp sir Petr Blaha
Thanks sir, for your reply.
Regards
Sikander
On 15 Apr 2016 14:54, "Peter Blaha"  wrote:

> There are MANY very good codes out on the market, both with
> pseudopotentials and all-electrons.
>
> All codes have there advantages AND disadvantages and therefore it is good
> if one (usually the supervisor) knows the merrits of the different
> methods/codes.
>
> In any case, I always say: the best code is the code, which you can
> master, because in 99% of the cases a code could do the job, but you do not
> know how to do it with this particular code.
>
> WIEN2k is generally believed to be a fairly user-friendly code and has
> reasonable default input settings. In addition it has a mailing list where
> one can ask questions like this.
>
>
> On 04/14/2016 06:31 PM, sikander Azam wrote:
>
>> Dear sir Petr Blaha and others
>> Why FOR FPLAPW method WIEN2K code is preferred than other FP codes like
>> fleur code and others.
>> Regards
>> Sikander
>>
>>
>>
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>>
>>
> --
>
>   P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --
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Re: [Wien] Regarding WIEN2K

[sikander Azam]

Resp sir
Thanks for your reply.
Regards
Sikander
On 15 Apr 2016 15:45, "delamora"  wrote:

> Once I heard;
> The best code is the code that you know best
>
> 
> De: wien-boun...@zeus.theochem.tuwien.ac.at <
> wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Peter Blaha <
> pbl...@theochem.tuwien.ac.at>
> Enviado: viernes, 15 de abril de 2016 07:50 a. m.
> Para: A Mailing list for WIEN2k users
> Asunto: Re: [Wien] Regarding WIEN2K
>
> There are MANY very good codes out on the market, both with
> pseudopotentials and all-electrons.
>
> All codes have there advantages AND disadvantages and therefore it is
> good if one (usually the supervisor) knows the merrits of the different
> methods/codes.
>
> In any case, I always say: the best code is the code, which you can
> master, because in 99% of the cases a code could do the job, but you do
> not know how to do it with this particular code.
>
> WIEN2k is generally believed to be a fairly user-friendly code and has
> reasonable default input settings. In addition it has a mailing list
> where one can ask questions like this.
>
>
> On 04/14/2016 06:31 PM, sikander Azam wrote:
> > Dear sir Petr Blaha and others
> > Why FOR FPLAPW method WIEN2K code is preferred than other FP codes like
> > fleur code and others.
> > Regards
> > Sikander
> >
> >
> >
> > ___
> > Wien mailing list
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> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
>
> --
>
>P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --
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[Wien] Anomalous behavior

[sikander Azam]

Dear All
I am getting some unique results, in NiO when I doped Eu with less than 30
K-points the optical properties shows semiconductor natur while the
electronic structure giving me metallic nature. But when I increase the
K-points i.e. increase it from 30 to 1000 or more then I totally get the
metallic nature.
I don't know why?
Regards
Azam
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[Wien] Why structural relaxation?

[sikander Azam]

Dear All

Why the structural relaxation is important and what will be its effect on
the calculations.

Thanks in advance.

Regards

Azam
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Re: [Wien] Why structural relaxation?

[sikander Azam]

Resp. Sir
Thanks for the reply.
Regards
Azam


On Mon, May 2, 2016 at 9:29 AM, delamora  wrote:

> On the other hand the optimization of parameters can help you to
> discriminate or confirm a crystal structure, I was lucky enough to find
> that Li2O2 had two crystalline structures so I did a long optimization of
> them and found that one was correct and the other was not (now this
> calculation would require little computer time!)
>
> So, if you have experimental results and you have more than one possible
> structures then the optimization can help you to eliminate the wrong ones.
> --
> *De:* wien-boun...@zeus.theochem.tuwien.ac.at <
> wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de delamora <
> delam...@unam.mx>
> *Enviado:* lunes, 2 de mayo de 2016 11:00:56 a. m.
> *Para:* A Mailing list for WIEN2k users
> *Asunto:* Re: [Wien] Why structural relaxation?
>
>
> Sometimes the change of parameters do not affect the electronic structure
> results, for example in Fe I suppose that small changes in parameters will
> affect little, but there are other cases that these small changes have a
> large effect, for example;
>
> Po is cubic, well, Bi is almost cubic, with a very low DOS at Ef, but if
> you calculate the cubic structure DOS increases substantially at Ef
>
> Pablo
> --
> *De:* wien-boun...@zeus.theochem.tuwien.ac.at <
> wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de sikander Azam <
> sikander.physi...@gmail.com>
> *Enviado:* lunes, 2 de mayo de 2016 08:32:27 a. m.
> *Para:* A Mailing list for WIEN2k users
> *Asunto:* [Wien] Why structural relaxation?
>
> Dear All
>
> Why the structural relaxation is important and what will be its effect on
> the calculations.
>
> Thanks in advance.
>
> Regards
>
> Azam
>
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>
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[Wien] need your help

[sikander Azam]

Dear All
During initialization I got the following problem, please help me in fixing
the following error
WARNING:0.383  Mo  CORE electrons leak out of MT-sphere 
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy

Atomic configuration for atom: Fe  1 Z= 26.00
  E-up(Ry)  E-dn(Ry)  Occupancy  q/sphere  core-state
  1S-514.095041  -514.094276  1.00  1.001.  T
  2S-60.041560-59.960081  1.00  1.001.  T
  2P*-51.735114-51.674398  1.00  1.001.  T
  2P-50.818455-50.755970  2.00  2.001.  T
  3S  -6.75-6.610350  1.00  1.000.9952  F
  3P*-4.383762-4.196663  1.00  1.000.9878  F
  3P  -4.271030-4.084851  2.00  2.000.9868  F
  3D*-0.475683-0.307332  2.00  2.000.8516  F
  3D  -0.464949-0.297118  2.50  0.000.8615  F
  4S  -0.376342-0.307758  1.00  0.500.1424  F

Atomic configuration for atom: V  1  Z= 23.00
  E-up(Ry)  E-dn(Ry)  Occupancy  q/sphere  core-state
  1S-394.216765  -394.217031  1.00  1.001.  T
  2S-44.285602-44.261618  1.00  1.000.9986  T
  2P*-37.319651-37.301507  1.00  1.000.9987  T
  2P-36.798079-36.779499  2.00  2.000.9986  T
  3S  -5.189787-5.120433  1.00  1.000.4336  F
  3P*-3.305536-3.237169  1.00  1.000.3895  F
  3P  -3.244369-3.176159  2.00  2.000.3815  F
  3D*-0.407710-0.348553  2.00  1.000.2644  F
  4S  -0.353341-0.336743  1.00  1.000.0260  F

:WARNING:0.011  VCORE electrons leak out of MT-sphere 
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy

Atomic configuration for atom: O  1  Z=  8.00
  E-up(Ry)  E-dn(Ry)  Occupancy  q/sphere  core-state
  1S-37.835755-37.745366  1.00  1.001.  T
  2S  -1.852847-1.614226  1.00  1.000.7452  F
  2P*-0.752776-0.529460  1.00  1.000.6599  F
  2P  -0.74-0.526947  2.00  0.000.6835  F
LSTART ENDS
0.982u 0.021s 0:05.60 17.8%0+0k 8+4656io 0pf+0w
WARNING:  0.383 Mo  CORE electrons leak out of MT-sphere 
WARNING:  0.011 VCORE electrons leak out of MT-sphere 
WARNING:  0.011 VCORE electrons leak out of MT-sphere 
  check 4323271.outputst how much core charge leaks out
  if you continue, file .lcore will be created and the scf-cycle
  will be run with core-density superposition
  alternatively you can rerun lstart with a smaller ECORE
Thanks in advance
Regards
Azam
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Re: [Wien] need your help

[sikander Azam]

Dear Sir Peter Blaha
Sir could you help me in this regards, should I send you the struct file to
correct it.
Regards
Sikander

On Wed, May 18, 2016 at 3:09 AM, Peter Blaha 
wrote:

> Your sphere radii are much too small (RMT of Mo ??).
>
> This comes because your structure is wrong:  Bohr/angstroem; wrong
> positions, coordinates in wrong setting, ...
>
>
> On 05/18/2016 10:17 AM, sikander Azam wrote:
>
>> Dear All
>> During initialization I got the following problem, please help me in
>> fixing the following error
>> WARNING:0.383  Mo  CORE electrons leak out of MT-sphere 
>> :WARNING: touch .lcore and run scf-cycle with core density superposition
>> :WARNING: Or: rerun lstart with lower E-core separation energy
>>
>> Atomic configuration for atom: Fe  1 Z= 26.00
>>E-up(Ry)  E-dn(Ry)  Occupancy  q/sphere  core-state
>>1S-514.095041  -514.094276  1.00  1.001.  T
>>2S-60.041560-59.960081  1.00  1.001.  T
>>2P*-51.735114-51.674398  1.00  1.001.  T
>>2P-50.818455-50.755970  2.00  2.001.  T
>>3S  -6.75-6.610350  1.00  1.000.9952  F
>>3P*-4.383762-4.196663  1.00  1.000.9878  F
>>3P  -4.271030-4.084851  2.00  2.000.9868  F
>>3D*-0.475683-0.307332  2.00  2.000.8516  F
>>3D  -0.464949-0.297118  2.50  0.000.8615  F
>>4S  -0.376342-0.307758  1.00  0.500.1424  F
>>
>> Atomic configuration for atom: V  1  Z= 23.00
>>E-up(Ry)  E-dn(Ry)  Occupancy  q/sphere  core-state
>>1S-394.216765  -394.217031  1.00  1.001.  T
>>2S-44.285602-44.261618  1.00  1.000.9986  T
>>2P*-37.319651-37.301507  1.00  1.000.9987  T
>>2P-36.798079-36.779499  2.00  2.000.9986  T
>>3S  -5.189787-5.120433  1.00  1.000.4336  F
>>3P*-3.305536-3.237169  1.00  1.000.3895  F
>>3P  -3.244369-3.176159  2.00  2.000.3815  F
>>3D*-0.407710-0.348553  2.00  1.000.2644  F
>>4S  -0.353341-0.336743  1.00  1.000.0260  F
>>
>> :WARNING:0.011  VCORE electrons leak out of MT-sphere 
>> :WARNING: touch .lcore and run scf-cycle with core density superposition
>> :WARNING: Or: rerun lstart with lower E-core separation energy
>>
>> Atomic configuration for atom: O  1  Z=  8.00
>>E-up(Ry)  E-dn(Ry)  Occupancy  q/sphere  core-state
>>1S-37.835755-37.745366  1.00  1.001.  T
>>2S  -1.852847-1.614226  1.00  1.000.7452  F
>>2P*-0.752776-0.529460  1.00  1.000.6599  F
>>2P  -0.74-0.526947  2.00  0.000.6835  F
>> LSTART ENDS
>> 0.982u 0.021s 0:05.60 17.8%0+0k 8+4656io 0pf+0w
>> WARNING:  0.383 Mo  CORE electrons leak out of MT-sphere 
>> WARNING:  0.011 VCORE electrons leak out of MT-sphere 
>> WARNING:  0.011 VCORE electrons leak out of MT-sphere 
>>check 4323271.outputst how much core charge leaks out
>>if you continue, file .lcore will be created and the scf-cycle
>>will be run with core-density superposition
>>alternatively you can rerun lstart with a smaller ECORE
>> Thanks in advance
>> Regards
>> Azam
>>
>>
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>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
> --
>
>   P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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[Wien] Regarding extension in XAS energy window

[sikander Azam]

Dear Petr Blaha/All
I am familiar with the XAS calculation and can plot only up to 20 eV. Now
please someone guide me that how to increase the energy window up to 50 eV.
Though I do the following changes in
case.inxs the energy up to 50 eV,
Broadening 0.5
Then
x initxspec
x tetra
x tspec
x lorentz
But with this procedure still i have the energy window up to 20 eV.
Note: I also include the core hole effect in my calculation.
Thanks in advance.
Regards
Azam
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Re: [Wien] Regarding extension in XAS energy window

[sikander Azam]

Dear Eamon
Thanks sir for your reply.
Regards
Sikander

On Tue, May 24, 2016 at 2:17 AM, Eamon McDermott <
eamon.mcderm...@tuwien.ac.at> wrote:

> To increase the XSPEC energy window this far above E_F, you must first
> include additional conduction band states, first by increasing EMAX, and
> possibly NBAND on the last line of case.in1, then re-run 'x lapw1' and 'x
> lapw2 -qtl' to regenerating your QTL files. By default, EMAX should be 1.5
> Ry (i.e. 20.4 eV, as you have discovered).
>
> After this you can increase the energy window as you mention in your XSPEC
> workflow. The complete workflow is laid out in w2web (Tasks -> XSPEC)
>
> Depending on your site configuration and the complexity of your structure,
> you may also need to increase your NUME parameter in order to get up to
> 50 eV. See
> https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01264.html 
> for
> more info.
>
> Regards,
> Eamon
>
> On Tue, 24 May 2016 at 09:45 sikander Azam 
> wrote:
>
>> Dear Petr Blaha/All
>> I am familiar with the XAS calculation and can plot only up to 20 eV. Now
>> please someone guide me that how to increase the energy window up to 50 eV.
>> Though I do the following changes in
>> case.inxs the energy up to 50 eV,
>> Broadening 0.5
>> Then
>> x initxspec
>> x tetra
>> x tspec
>> x lorentz
>> But with this procedure still i have the energy window up to 20 eV.
>> Note: I also include the core hole effect in my calculation.
>> Thanks in advance.
>> Regards
>> Azam
>>
>
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[Wien] Regarding XAS calculations in WIEN2K

[sikander Azam]

Dear All
In XAS calculations, do we include the electric quadrupole transitions.
Regards
Azam
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Re: [Wien] Regarding XAS calculations in WIEN2K

[sikander Azam]

Resp sir
Thanks for the reply.
Regards
Azam
On 10 Jun 2016 04:10, "Peter Blaha"  wrote:

> No, not in xspec.
>
> Telnes has some mode to consider also non-dipole transitions.
>
> Am 09.06.2016 um 09:50 schrieb sikander Azam:
>
>> Dear All
>> In XAS calculations, do we include the electric quadrupole transitions.
>> Regards
>> Azam
>>
>>
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>>
> --
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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[Wien] Reagrding Van Der Waals Interactions

[sikander Azam]

Dear all
In wien2k calculations do we include the Van Der Waals Interactions? if not
then why.
Regards
Azam
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[Wien] Need your help

[sikander Azam]

Dear All
In unit cell I have 10 atoms but I want to do the minimization for two
atoms, so please guide me how can I do.
Regards
Sikander
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[Wien] Regarding no bands in bandstructures

[sikander Azam]

Dear All
I did the calculations for a compound by using GGA+U. The calculations are
well converged. But when i started calculating the properties, I found the
band structure empty for both up and down states.
For the band structure I give the following commands
x lapw1 -orb -up
x lapw1 -orb -dn
x lapw2 -fermi -orb -up
x lapw2 -fermi -orb -dn
x lapw1 -band orb -up
x lapw1 -band -orb -dn
then did changes in insp file
and give this command
x spaghetti -orb -up
x spaghetti -orb -dn
but when i did the plotting I found no bands in bandstructure
Regards
Azam
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Re: [Wien] Regarding no bands in bandstructures

[sikander Azam]

Resp. Peter Blaha
yes sir, all these run with out XXX Stop and a "timing" line.
Regards
Sikander

On Fri, Jul 22, 2016 at 12:33 AM, Peter Blaha 
wrote:

> First: Did all these steps run without an error. It should just say
> XXX Stop and a "timing" line.
>
> Am 17.07.2016 um 11:40 schrieb sikander Azam:
>
>> Dear All
>> I did the calculations for a compound by using GGA+U. The calculations
>> are well converged. But when i started calculating the properties, I
>> found the band structure empty for both up and down states.
>> For the band structure I give the following commands
>> x lapw1 -orb -up
>> x lapw1 -orb -dn
>> x lapw2 -fermi -orb -up
>> x lapw2 -fermi -orb -dn
>>
>
> These 4 steps above are absolutely unnecessary (but do not harm).
>
> x lapw1 -band orb -up
>> x lapw1 -band -orb -dn
>>
>
> Did you create a case.klist_band file ? (Otherwise you should get an error)
>
> then did changes in insp file
>> and give this command
>> x spaghetti -orb -up
>> x spaghetti -orb -dn
>>
>
> the "-orb" is not necessary (dox spaghetti -h to see all possible
> options), but again it should not harm.
>
> no error ???
> ls -alsrt  :   which files were generated by the last step ??? are they
> non-empty, can you look at case.spaghetti_ene and case.spaghetti_ps files ??
>
> but when i did the plotting I found no bands in bandstructure
>> Regards
>> Azam
>>
>>
>>
>>
>>
>>
>>
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>>
> --
> --
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> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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Re: [Wien] How to use mBJ method to determine the magnetic ground state

[sikander Azam]

Dear Sir,
Please use the PBE+U+SOC, hopefully, you will get the band gap close to
experiment.
Regards
Azam

On Wed, Nov 9, 2016 at 8:20 AM, Abderrahmane Reggad 
wrote:

> Dear Wien Users
>
> I have used the PBE+U method (with U=4.5 eV) to determine the magnetic
> ground structure which is AFM1 for 3d compound. I have succeded to get this
> magnetic ground state but the problem is that I have got a gap bigger than
> the expermimental one (0.1 and 1.3 eV).
>
> Now, I want to know how to use the mBJ method to determine the magnetic
> ground structure with a gap close to the experimental one.
>
> Best regards
>
> --
> Mr: A.Reggad
> Laboratoire de Génie Physique
> Université Ibn Khaldoun - Tiaret
> Algerie
>
>
>
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Re: [Wien] How to use mBJ method to determine the magnetic ground state

[sikander Azam]

Resp. Sir.
I hope so.
Regards
Sikander

On 10 Nov 2016 13:49, "Abderrahmane Reggad"  wrote:

> Dear Azam
>
> Do you think that the adding of SO coupling will reduce the value of the
> found gap (1.3 ev ) to the exeperimental value of 0.1 eV.
>
> Best regards
>
> --
> Mr: A.Reggad
> Laboratoire de Génie Physique
> Université Ibn Khaldoun - Tiaret
> Algerie
>
>
>
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