Re: [Wien] (no subject)

2015-07-20 Thread 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 fec...@uni-mainz.de
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] Metallic Behavior of Si 100 layer

2015-07-20 Thread Muhammad Sajjad
Dear Delamore and Oleg
Thank you very much for your kind suggestions.

@Delamore: The attached structure is in fine symmetry and I am trying this
for further calculations and will update once done with the calculations.

@Oleg: I understood your point. Dangling bonds and less than required Si-Si
distance are prominent reason of sending the Si 100 in metallic category.
Could you please guide me how to add second H atom at the surface with Si?
If possible please add the structure your made.

True Regards
M. Sajjad
KAUST, KSA.


On Mon, Jul 20, 2015 at 12:08 AM, Oleg Rubel oru...@lakeheadu.ca wrote:

 In addition to that: The surface is truncated in a way that each Si has
 *two* dangling bonds. Thus two H-atoms per one Si at the surface are needed
 to passivate dangling bonds. I enclosed a sketch (I hope it will come
 through) where the proposed changes are shown for one Si atom. Note that
 the H-atoms are oriented to keep tetrahedral coordination of Si.

 I hope it will help
 Oleg

  On Jul 19, 2015, at 3:00 PM, delamora delam...@unam.mx wrote:
 
  Sorry, I wanted to say symmetrize
 
 
  De: wien-boun...@zeus.theochem.tuwien.ac.at 
 wien-boun...@zeus.theochem.tuwien.ac.at en nombre de delamora 
 delam...@unam.mx
  Enviado: domingo, 19 de julio de 2015 02:56 p. m.
  Para: A Mailing list for WIEN2k users
  Asunto: Re: [Wien] Metallic Behavior of Si 100 layer
 
  If you systematize your system you will have a much simpler problem;
  Here in the SiH100.struct I moved the central plane to 0 0 1/2, then I
 averaged the positions of the atoms above the plane and the equivalent atom
 below this plane.
  After this sgroup changed the structure to a simpler and more
 symmetric one.
 
  Now, here you have 4 Si layers, maybe you can grow the thickness of
 your system.
 
  Pablo
 
 
  De: wien-boun...@zeus.theochem.tuwien.ac.at 
 wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Muhammad Sajjad 
 sajja...@gmail.com
  Enviado: domingo, 19 de julio de 2015 06:16 a. m.
  Para: A Mailing list for WIEN2k users
  Asunto: Re: [Wien] Metallic Behavior of Si 100 layer
 
  Thank you Oleg, the structure file is attached herewith.
 
  On Sun, Jul 19, 2015 at 3:05 PM, Oleg Rubel oru...@lakeheadu.ca
 wrote:
  Including the  structure file would be helpful.
  Oleg
  On Jul 19, 2015 12:24 AM, Muhammad Sajjad sajja...@gmail.com wrote:
  Dear User
  After relaxation, the Si 100 layer saturated with H  is behaving like a
 metal. I am unable to find its reason or some wrong approach followed in my
 calculations. Could you please guide me?
 
  Many thanks
  Muhammad Sajjad
 
 
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  Kind Regards
  Muhammad Sajjad
  Post Doctoral Fellow
  KAUST, KSA.
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Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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Re: [Wien] (no subject)

2015-07-20 Thread Fecher, Gerhard
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] Metallic Behavior of Si 100 layer

2015-07-20 Thread Laurence Marks
This discussion appears to be useful, and hopefully the structures people
are sending will help.

That said, there is one deeper issue with this thread. If the intent is to
calculate a thin hydrogen terminated silicon layer for which there is
experimental data then the model(s) are reasonable. It is also relevant if
the idea is to learn about surface calculations.

However, if the intent is to model a hydrogen terminated Si (001) surface
it is extremely unlikely that any of the models are relevant.

---
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 Jul 20, 2015 08:54, delamora delam...@unam.mx wrote:

  Here I send a possible structure, but it needs optimization.


  Pablo de la Mora


  --
 *De:* wien-boun...@zeus.theochem.tuwien.ac.at 
 wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Muhammad Sajjad 
 sajja...@gmail.com
 *Enviado:* lunes, 20 de julio de 2015 04:22 a. m.
 *Para:* A Mailing list for WIEN2k users
 *Asunto:* Re: [Wien] Metallic Behavior of Si 100 layer

 Dear Delamore and Oleg
  Thank you very much for your kind suggestions.

 @Delamore: The attached structure is in fine symmetry and I am trying this
 for further calculations and will update once done with the calculations.

  @Oleg: I understood your point. Dangling bonds and less than required
 Si-Si distance are prominent reason of sending the Si 100 in metallic
 category. Could you please guide me how to add second H atom at the surface
 with Si? If possible please add the structure your made.

  True Regards
  M. Sajjad
  KAUST, KSA.


 On Mon, Jul 20, 2015 at 12:08 AM, Oleg Rubel oru...@lakeheadu.ca wrote:

 In addition to that: The surface is truncated in a way that each Si has
 *two* dangling bonds. Thus two H-atoms per one Si at the surface are needed
 to passivate dangling bonds. I enclosed a sketch (I hope it will come
 through) where the proposed changes are shown for one Si atom. Note that
 the H-atoms are oriented to keep tetrahedral coordination of Si.

 I hope it will help
 Oleg

  On Jul 19, 2015, at 3:00 PM, delamora delam...@unam.mx wrote:
 
  Sorry, I wanted to say symmetrize
 
 
  De: wien-boun...@zeus.theochem.tuwien.ac.at 
 wien-boun...@zeus.theochem.tuwien.ac.at en nombre de delamora 
 delam...@unam.mx
  Enviado: domingo, 19 de julio de 2015 02:56 p. m.
  Para: A Mailing list for WIEN2k users
  Asunto: Re: [Wien] Metallic Behavior of Si 100 layer
 
  If you systematize your system you will have a much simpler problem;
  Here in the SiH100.struct I moved the central plane to 0 0 1/2, then I
 averaged the positions of the atoms above the plane and the equivalent atom
 below this plane.
  After this sgroup changed the structure to a simpler and more
 symmetric one.
 
  Now, here you have 4 Si layers, maybe you can grow the thickness of
 your system.
 
  Pablo
 
 
  De: wien-boun...@zeus.theochem.tuwien.ac.at 
 wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Muhammad Sajjad 
 sajja...@gmail.com
  Enviado: domingo, 19 de julio de 2015 06:16 a. m.
  Para: A Mailing list for WIEN2k users
  Asunto: Re: [Wien] Metallic Behavior of Si 100 layer
 
  Thank you Oleg, the structure file is attached herewith.
 
  On Sun, Jul 19, 2015 at 3:05 PM, Oleg Rubel oru...@lakeheadu.ca
 wrote:
  Including the  structure file would be helpful.
  Oleg
  On Jul 19, 2015 12:24 AM, Muhammad Sajjad sajja...@gmail.com
 wrote:
  Dear User
  After relaxation, the Si 100 layer saturated with H  is behaving like
 a metal. I am unable to find its reason or some wrong approach followed in
 my calculations. Could you please guide me?
 
  Many thanks
  Muhammad Sajjad
 
 
  ___
  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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  SEARCH the MAILING-LIST at:
 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
 
 
 
 
  --
  Kind Regards
  Muhammad Sajjad
  Post Doctoral Fellow
  KAUST, KSA.
  ___
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 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
  Si-surface.pdf

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Re: [Wien] Metallic Behavior of Si 100 layer

2015-07-20 Thread delamora
Here I send a possible structure, but it needs optimization.


Pablo de la Mora



De: wien-boun...@zeus.theochem.tuwien.ac.at 
wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Muhammad Sajjad 
sajja...@gmail.com
Enviado: lunes, 20 de julio de 2015 04:22 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Metallic Behavior of Si 100 layer

Dear Delamore and Oleg
Thank you very much for your kind suggestions.

@Delamore: The attached structure is in fine symmetry and I am trying this for 
further calculations and will update once done with the calculations.

@Oleg: I understood your point. Dangling bonds and less than required Si-Si 
distance are prominent reason of sending the Si 100 in metallic category. Could 
you please guide me how to add second H atom at the surface with Si? If 
possible please add the structure your made.

True Regards
M. Sajjad
KAUST, KSA.


On Mon, Jul 20, 2015 at 12:08 AM, Oleg Rubel 
oru...@lakeheadu.camailto:oru...@lakeheadu.ca wrote:
In addition to that: The surface is truncated in a way that each Si has *two* 
dangling bonds. Thus two H-atoms per one Si at the surface are needed to 
passivate dangling bonds. I enclosed a sketch (I hope it will come through) 
where the proposed changes are shown for one Si atom. Note that the H-atoms are 
oriented to keep tetrahedral coordination of Si.

I hope it will help
Oleg

 On Jul 19, 2015, at 3:00 PM, delamora 
 delam...@unam.mxmailto:delam...@unam.mx wrote:

 Sorry, I wanted to say symmetrize


 De: 
 wien-boun...@zeus.theochem.tuwien.ac.atmailto:wien-boun...@zeus.theochem.tuwien.ac.at
  
 wien-boun...@zeus.theochem.tuwien.ac.atmailto:wien-boun...@zeus.theochem.tuwien.ac.at
  en nombre de delamora delam...@unam.mxmailto:delam...@unam.mx
 Enviado: domingo, 19 de julio de 2015 02:56 p. m.
 Para: A Mailing list for WIEN2k users
 Asunto: Re: [Wien] Metallic Behavior of Si 100 layer

 If you systematize your system you will have a much simpler problem;
 Here in the SiH100.struct I moved the central plane to 0 0 1/2, then I 
 averaged the positions of the atoms above the plane and the equivalent atom 
 below this plane.
 After this sgroup changed the structure to a simpler and more symmetric 
 one.

 Now, here you have 4 Si layers, maybe you can grow the thickness of your 
 system.

 Pablo


 De: 
 wien-boun...@zeus.theochem.tuwien.ac.atmailto:wien-boun...@zeus.theochem.tuwien.ac.at
  
 wien-boun...@zeus.theochem.tuwien.ac.atmailto:wien-boun...@zeus.theochem.tuwien.ac.at
  en nombre de Muhammad Sajjad sajja...@gmail.commailto:sajja...@gmail.com
 Enviado: domingo, 19 de julio de 2015 06:16 a. m.
 Para: A Mailing list for WIEN2k users
 Asunto: Re: [Wien] Metallic Behavior of Si 100 layer

 Thank you Oleg, the structure file is attached herewith.

 On Sun, Jul 19, 2015 at 3:05 PM, Oleg Rubel 
 oru...@lakeheadu.camailto:oru...@lakeheadu.ca wrote:
 Including the  structure file would be helpful.
 Oleg
 On Jul 19, 2015 12:24 AM, Muhammad Sajjad 
 sajja...@gmail.commailto:sajja...@gmail.com wrote:
 Dear User
 After relaxation, the Si 100 layer saturated with H  is behaving like a 
 metal. I am unable to find its reason or some wrong approach followed in my 
 calculations. Could you please guide me?

 Many thanks
 Muhammad Sajjad


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 --
 Kind Regards
 Muhammad Sajjad
 Post Doctoral Fellow
 KAUST, KSA.
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 Si-surface.pdf

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--
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.


SiH100.struct
Description: SiH100.struct
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Re: [Wien] K-points for Band structure

2015-07-20 Thread Gavin Abo
The format of the xcrysden.klist file that you attached seems not fine.  
It looks like you might have selected in the top menu of XCrySDen 
Tools-k-path Selection and saved it in .kpf format.


You need to click the  Generate k-mesh using XCrysden button in w2web 
or select in the top menu of XCrySDen File-Open WIEN2k ...-Select 
k-path.  Then, save in .klist format.


On 7/20/2015 5:58 AM, Paresh Chandra Rout wrote:

Dear Alpa,
I get an error while doing bands calculation . I followed the exact 
 step what you have mentioned. The error message is as follows
forrtl: severe (64): input conversion error, unit 4, file 
/home1/pcrout/WIEN2k/BFO/BFO.klist_band_1
I am attaching the k-point file here. Kindly tell me whether the 
generated file format is fine or not.




On Mon, Jul 20, 2015 at 11:26 AM, Paresh Chandra Rout 
pareshchan...@iiserb.ac.in mailto:pareshchan...@iiserb.ac.in wrote:


Thanks Alpa . I will follow your suggestion and reply back to you
 If any problem occurs .

On Mon, Jul 20, 2015 at 11:10 AM, Alpa Dashora
dashora...@gmail.com mailto:dashora...@gmail.com wrote:

Dear Paresh,

Save the xcrysden kpoint file as xcrysden.klist. Then in
w2web, task section, select band structure window. In the
symmetry pop-up, select from xcrysden after that follow the
standard procedure as given in UG.

Best regards,

On Mon, Jul 20, 2015 at 10:57 AM, Paresh Chandra Rout
pareshchan...@iiserb.ac.in
mailto:pareshchan...@iiserb.ac.in wrote:

Dear all,
I want to plot band structure for my system through some
high symmetry kpoint path . I have generated the k-point
mesh by taking the necessary symmetry points by using
xcrysden . But I do not how to use these generayed points
in wien2k for band structure calculation and the way to
indicate high symmetry symmetry points along with the
bands. Any help would be highly appreciated .



Kind Regards
Paresh Chandra Rout
Research Scholar
Indian Institute of Science Education and Research Bhopal


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Re: [Wien] lattice parameters not consistent with the space group

2015-07-20 Thread Gavin Abo
R lattice spacegroups are specified in WIEN2k (using StructGen) with 
mixed settings, where the lattice parameters (lattice constants and 
angles) should be entered in the hexagonal setting while the 
nonequivalent atomic positions should be entered in the rhombohedral 
setting [1,2].


If you search the mailing list, you should find examples.  One such 
example was given last month (June 2015) [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12560.html 
], where the hexagonal and rhomboderal settings of LiNbO3 having 
spacegroup 161 R3c were as follows:


Hexagonal setting

a=b=5.1479 c=13.8634 angstrom; alpha=beta=90 gamma=120 deg = Used in 
StructGen


Li  (0,0,0.2826) = Not used
Nb (0,0,0)
O   (0.0489,0.3435,0.0648)

Rhombohedral setting

a=b=c=5.4944 angstrom; alpha=beta=gamma=55.87 deg = Not used

Li   (0.2826, 0.2826,0.2826) = Used in StructGen
Nb  (0,0,0)
O(0.1137,0.3594,-0.2787)

Perhaps, the lattice parameters not consistent with the space group 
error is because the lattice parameters where entered in the 
rhombohedral setting, when they need to be in the hexagonal setting.


[1] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05100.html
[2] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05554.html


On 7/20/2015 1:59 AM, sikander Azam wrote:

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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