[Wien] Invitation to connect on LinkedIn

[Ram Kumar Thapa via LinkedIn]

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[Wien] Some confirmation regarding SO calculation

[Vinayak Mishra]

Dear WIEN 2K users and Dr Blaha,

I am a regular WIEN2K user. Off late I have started doing spin orbit (SO)
calculation of an element. And I want some small confirmation here.

 For this I have done the normal SR calculation. After this, in order to
include SO effect I invoke the command initso_lapw and generate the
case.inso file by agreeing for default settings for ecverything except when
it asks to "Add  RLO for NONE, ALL,  CHOOSE elements ? (N/a/c)" and for
this I select "a". This is how I created inso file. And at the same time I
observed that in the case.in1 file emax has changed from default 2.5 to 5.
This is the default setting for initso_lapw. Now in order to run SO
calculation I invoke the command run_lapw -so -ec 0.1. And this is how
I did the calculation at one particular value of emax. Now I am not very
clear that if I have to include large spin orbit effect (more than 5 Ry,
for which maximum recommended value is 10 Ry), should I change the emax in
case.in1 file only or in case.inso file also as I guess emax in case.inso
file is for printing purpose only.If not so then what is its purpose.

I am really sorry for bothering but  I just want to confirm this before
going ahead.

Thank you very much in advance for your attention and time.

V. Mishra
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[Wien] Some confirmation regarding SO calculation

[Peter Blaha]

You cannot expect "unique" answers. All this may depend on the system AND on 
the properties
you are interesting.

Adding RLO:  There is a good reason why N (NO) is the "default" for initso.
RLOs are mainly usefull for elements with semicore p-states ( do you have 
them ??)
 and for TOTAL ENERGIES.

EMAX in case.in1: This is similar as above: For a bandstructure or DOS emax=5 
will be
sufficient in most cases. For E-tot (volume optimization, or comparison of 
two structures)
it may not be enough.

Emax in case.inso is only for "printint" (or DOS).

In the end it is always the same:TEST it yourself for your specific system 
and propertiy.

Am 29.02.2012 13:23, schrieb Vinayak Mishra:
> Dear WIEN 2K users and Dr Blaha,
>
> I am a regular WIEN2K user. Off late I have started doing spin orbit (SO) 
> calculation of an element. And I want some small confirmation here.
>
>   For this I have done the normal SR calculation. After this, in order to 
> include SO effect I invoke the command initso_lapw and generate the case.inso 
> file by agreeing for
> default settings for ecverything except when it asks to "Add  RLO for NONE, 
> ALL,  CHOOSE elements ? (N/a/c)" and for this I select "a". This is how I 
> created inso file. And at the
> same time I observed that in the case.in1 file emax has changed from default 
> 2.5 to 5. This is the default setting for initso_lapw. Now in order to run SO 
> calculation I invoke the
> command run_lapw -so -ec 0.1. And this is how I did the calculation at 
> one particular value of emax. Now I am not very clear that if I have to 
> include large spin orbit effect
> (more than 5 Ry, for which maximum recommended value is 10 Ry), should I 
> change the emax in case.in1 file only or in case.inso file also as I guess 
> emax in case.inso file is for
> printing purpose only.If not so then what is its purpose.
>
> I am really sorry for bothering but  I just want to confirm this before going 
> ahead.
>
> Thank you very much in advance for your attention and time.
>
> V. Mishra
>
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] problem in making case.vectorup_1

[Saba k]

Dear all,
 I use Wien2k 10.0,

 Mkl 10.2.5.035

 Ifort  11.1

on OS suse11.3, cpu : Intel quad 64 bit, I don't use mpi

I study a fcc bulk,

It is a complex system and also spin polarized then I have lapw1c up

and lapw1c dn

I use the command " runsp_lapw -it -in1new 3 -cc 0.1 -p"

I compiled my Wien2k and I can run the case without parallel great

but the problem happens when I have parallel run

it crashes at lapw2 because it can not find case.energyup_1

I checked to see what is going

I checked before the run testpara_lapw :   ok

then

I saw it makes following files


 case.klist_1  dnlapw1_1.def  uplapw1_1.def

case.klist_2  dnlapw1_2.def  uplapw1_2.def

case.klist_3  dnlapw1_3.def  uplapw1_3.def

case.klist_4  dnlapw1_4.def  uplapw1_4.def

but instead of making

case.vectorup_1, case.vectorup_2, case.vectorup_3, case.vectorup_4; the
same  for dn

it only makes case.vectorup & case.vectordn, later only case.energyup &
case.energydn

then, at the moment of lapw2 it looks for case.energyup_1 and it can not
find it , so it crashes

As vector files are scratch files, what do you think about my problem and
how I can solve it?

Thanks in advance


 Saba Khosh

ps as I do not have a memory shared then during compile I said this option
no
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[Wien] problem in making case.vectorup_1

[Peter Blaha]

Did you make a".machines" file ?

Please read the UG.

Am 29.02.2012 14:13, schrieb Saba k:
>
> Dear all,
>   I use Wien2k 10.0,
>
>   Mkl 10.2.5.035
>
>   Ifort 11.1
>
> on OS suse11.3, cpu : Intel quad 64 bit, I don't use mpi
>
> I study a fcc bulk,
>
> It is a complex system and also spin polarized then I have lapw1c up
>
> and lapw1c dn
>
> I use the command " runsp_lapw -it -in1new 3 -cc 0.1 -p"
>
> I compiled my Wien2k and I can run the case without parallel great
>
> but the problem happens when I have parallel run
>
> it crashes at lapw2 because it can not find case.energyup_1
>
> I checked to see what is going
>
> I checked before the run testpara_lapw :   ok
>
> then
>
> I saw it makes following files
>
>
> case.klist_1dnlapw1_1.defuplapw1_1.def
>
> case.klist_2dnlapw1_2.defuplapw1_2.def
>
> case.klist_3dnlapw1_3.defuplapw1_3.def
>
> case.klist_4dnlapw1_4.defuplapw1_4.def
>
> but instead of making
>
> case.vectorup_1, case.vectorup_2, case.vectorup_3, case.vectorup_4; the same  
> for dn
>
> it only makes case.vectorup & case.vectordn, later only case.energyup & 
> case.energydn
>
> then, at the moment of lapw2 it looks for case.energyup_1 and it can not find 
> it , so it crashes
>
> As vector files are scratch files, what do you think about my problem and how 
> I can solve it?
>
> Thanks in advance
>
>
> Saba Khosh
>
> ps as I do not have a memory shared then during compile I said this option no
>
>
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] problem in making case.vectorup_1

[Samaneh J]

Thank you for the answer,
 for sure I made the machine file according to the UG.
this is my .machines
granularity:1
1:localhost
1:localhost
1:localhost
1:localhost

then, as I mentioned testpara_lapw worked properly
still you think it is the problem of machine files?
if yes I would real the userguide again and thanks for
your attention.


On Wed, Feb 29, 2012 at 3:17 PM, Peter Blaha
wrote:

> Did you make a".machines" file ?
>
> Please read the UG.
>
> Am 29.02.2012 14:13, schrieb Saba k:
>
>>
>> Dear all,
>>  I use Wien2k 10.0,
>>
>>  Mkl 10.2.5.035
>>
>>  Ifort 11.1
>>
>> on OS suse11.3, cpu : Intel quad 64 bit, I don't use mpi
>>
>> I study a fcc bulk,
>>
>> It is a complex system and also spin polarized then I have lapw1c up
>>
>> and lapw1c dn
>>
>> I use the command " runsp_lapw -it -in1new 3 -cc 0.1 -p"
>>
>> I compiled my Wien2k and I can run the case without parallel great
>>
>> but the problem happens when I have parallel run
>>
>> it crashes at lapw2 because it can not find case.energyup_1
>>
>> I checked to see what is going
>>
>> I checked before the run testpara_lapw :   ok
>>
>> then
>>
>> I saw it makes following files
>>
>>
>> case.klist_1dnlapw1_1.**defuplapw1_1.def
>>
>> case.klist_2dnlapw1_2.**defuplapw1_2.def
>>
>> case.klist_3dnlapw1_3.**defuplapw1_3.def
>>
>> case.klist_4dnlapw1_4.**defuplapw1_4.def
>>
>> but instead of making
>>
>> case.vectorup_1, case.vectorup_2, case.vectorup_3, case.vectorup_4; the
>> same  for dn
>>
>> it only makes case.vectorup & case.vectordn, later only case.energyup &
>> case.energydn
>>
>> then, at the moment of lapw2 it looks for case.energyup_1 and it can not
>> find it , so it crashes
>>
>> As vector files are scratch files, what do you think about my problem and
>> how I can solve it?
>>
>> Thanks in advance
>>
>>
>> Saba Khosh
>>
>> ps as I do not have a memory shared then during compile I said this
>> option no
>>
>>
>>
>>
>>
>> __**_
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.**at 
>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>>
>
> --
>
>  P.Blaha
> --**--**
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/**
> theochem/ <http://info.tuwien.ac.at/theochem/>
> --**--**
> --
> __**_
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.**at 
> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>
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[Wien] Lapw1

[ben amara imen]

Hello!

i'm trying to determine the electronic structure of my compound, but when I
run the  SCF, i get the following error:

Error in LAPW1
 'SELECT' - no energy limits found for L=
1
 'SELECT' - E-bottom -200.0   E-top -200.0

knowing that  the file* in1* is the following:

 WFFIL  EF= 0.5   (WFFIL, WFPRI, ENFIL, SUPWF)
  7.00   104 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.305  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 10.30  0.000 CONT 0
 1   -6.87  0.001 STOP 0
 2   -1.09  0.002 CONT 0
 20.30  0.000 CONT 0
 00.30  0.000 CONT 0
  0.303  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 0   -1.02  0.002 CONT 0
 00.30  0.000 CONT 0
 10.30  0.000 CONT 0
K-VECTORS FROM UNIT:4  -11.0   2.5   302   emin/emax/nband #red



What can i do ?? Can you help me please and  thanks in advance
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[Wien] Wien2k_11 ORB execution

[César de la Fuente]

Dear Prof. Blaha,

I've just re-started the calculations by using a different directory but with 
same in- and in*c-files !!!, and NOW the ORB-prog is working fine. ( of course 
without recompiling the soft as you suggested, but without doing any different 
configuration). To be honest, I don't understand what it was wrong But now, it 
works. Thanks for your support.

C?sar

N.B. I've noticed sometimes that I have to run the calculations twices when I 
start the runsp_lapw form w2web to get the right flags. Maybe it should be 
related with my previous problem, or it could be a local configuration problem 
of my system. I know how to avoid it.

-Mensaje original-
De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at 
zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha
Enviado el: lunes, 27 de febrero de 2012 9:04
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Wien2k_11 ORB execution

There is nothing to "recompile" if there is no error !
Bad compilation results in an error, but not in running a scf cycle without the 
orb program.

In runsp script one can read, that when   -orb is specified, it max jump over 
the "orb step"
when either case.inorb is not present,
  or case.dmatup/dn is not present or empty !!!
  or   -orbc is specified instead !


Am 27.02.2012 08:58, schrieb Cesar:
> Yes i have it.
> The most strange is that lapw1 includes the orb flag, as usual in orb 
> calculation, but the orb program is "apparently" not running.  I remark the 
> word apparently because the the scf Ends without any error.
> N.B. I ve done orb calculations in other systems and orb program runs always 
> after lapw0, and lapw1 has orb flag active during these calculations.
> I m thinking to recompile all again and see if it is fixed. If not fixed i 
> will submit you full report.
> Cesar
>
> El 24/02/2012, a las 20:46, Peter Blaha  
> escribi?:
>> Could it be that you do not have a case.inorb file >  >  Am 24.02.2012 
>> 17:07, schrieb Cesar:>>  Ok. Thank you.>>  Yes, I guess sometimes It is 
>> difficult to send us a correct reply without sending you a full report.>>  
>> First, I will repeat eece calculations without mixing orb and eece flags. I 
>> did not see this information in the wien2k guide, so I was doing wrong the 
>> eece calculation.>>  If i still having problems i will submit you a complet 
>> report and include the calculation with orb flag only, where aparently orb 
>> program is not executed after lapw0 (when you check the status of scf 
>> process) but the scf convergence is obtained.>>  SincerelyCesar>>  >>  >>  
>> >>  >>  >>  >>  El 24/02/2012, a las 15:41, Laurence Marks> northwestern.edu>   escribi?:>>>  Can you please try and send your question 
>> again, explaining a bit>   more. I am not sure that anyone can currently 
>> help as it is not clear>   exactly what you are asking.>   >   N.B., you 
>> cannot run orb and eece at the same t
ime.>   >   N.N.B., did you setup the input files for orb and eece? If you did 
not>   then they won't run.>   >   On Fri, Feb 24, 2012 at 5:09 AM, C?sar de la 
Fuente   wrote:>>   To whom may concern,>>   >>   I m using 
wien2k_11 and after selecting the orb option for a regular "run_sp_lapw " I 
have never seen the execution of the "orb" program after "lapw0" (as other 
times), but "lapw1" is still having the flag -orb active. In fact, run_sp_lapw 
finish correctly without having any apparently error and without running orb 
program somehow. Is it normal?>>   >>   I am comment you that because I m 
having a lapw0 error during first cycle when I activate the flags -eece and 
-orb together in run_sp_lapw from w2web, and I guess it is because the orb 
program>  is not running during self consistent cycles.>>   >>   Many thanks in 
advance for your comments.>>   Dr. C?sar de la Fuente>>   >>   >>   
___>>   Wien mailing list>>   Wien 
at ze
us.theochem.tuwien.ac.at>>  
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>   >   >   >   -- >   
Professor Laurence Marks>   Department of Materials Science and Engineering>   
Northwestern University>   www.numis.northwestern.edu 1-847-491-3996>   
"Research is to see what everybody else has seen, and to think what>   nobody 
else has thought">   Albert Szent-Gyorgi>   
___>   Wien mailing list>   Wien at 
zeus.theochem.tuwien.ac.at>   
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>   
___Wien mailing listWien at 
zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
  >  -- >  ->  Peter Blaha>  Inst. 
Materials Chemistry, TU Vienna>  Getreidemarkt 9, A-1060 Vienna, Austria>  Tel: 
+43-1-5880115671>  Fax: +43-1-5880115698>  email: pblaha at 
theochem.tuwien.ac.at>  ->  
___
>  

[Wien] problem in making case.vectorup_1

[Peter Blaha]

Can you do:

ssh localhost and get logged in without password ??

Am 29.02.2012 16:02, schrieb Samaneh J:
> Thank you for the answer,
>   for sure I made the machine file according to the UG.
> this is my .machines
> granularity:1
> 1:localhost
> 1:localhost
> 1:localhost
> 1:localhost
>
> then, as I mentioned testpara_lapw worked properly
> still you think it is the problem of machine files?
> if yes I would real the userguide again and thanks for
> your attention.
>
>
> On Wed, Feb 29, 2012 at 3:17 PM, Peter Blaha  > wrote:
>
> Did you make a ".machines" file ?
>
> Please read the UG.
>
> Am 29.02.2012 14:13, schrieb Saba k:
>
>
> Dear all,
>   I use Wien2k 10.0,
>
>   Mkl 10.2.5.035
>
>   Ifort 11.1
>
> on OS suse11.3, cpu : Intel quad 64 bit, I don't use mpi
>
> I study a fcc bulk,
>
> It is a complex system and also spin polarized then I have lapw1c up
>
> and lapw1c dn
>
> I use the command " runsp_lapw -it -in1new 3 -cc 0.1 -p"
>
> I compiled my Wien2k and I can run the case without parallel great
>
> but the problem happens when I have parallel run
>
> it crashes at lapw2 because it can not find case.energyup_1
>
> I checked to see what is going
>
> I checked before the run testpara_lapw :   ok
>
> then
>
> I saw it makes following files
>
>
> case.klist_1dnlapw1_1.__defuplapw1_1.def
>
> case.klist_2dnlapw1_2.__defuplapw1_2.def
>
> case.klist_3dnlapw1_3.__defuplapw1_3.def
>
> case.klist_4dnlapw1_4.__defuplapw1_4.def
>
> but instead of making
>
> case.vectorup_1, case.vectorup_2, case.vectorup_3, case.vectorup_4; 
> the same  for dn
>
> it only makes case.vectorup & case.vectordn, later only case.energyup 
> & case.energydn
>
> then, at the moment of lapw2 it looks for case.energyup_1 and it can 
> not find it , so it crashes
>
> As vector files are scratch files, what do you think about my problem 
> and how I can solve it?
>
> Thanks in advance
>
>
> Saba Khosh
>
> ps as I do not have a memory shared then during compile I said this 
> option no
>
>
>
>
>
> _
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.__at  zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien 
> 
>
>
> --
>
>   P.Blaha
> 
> --__--__--
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300  FAX: 
> +43-1-58801-165982 
> Email: blaha at theochem.tuwien.ac.at  theochem.tuwien.ac.at>WWW: http://info.tuwien.ac.at/__theochem/ 
> 
> 
> --__--__--
> _
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.__at  zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien 
> 
>
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] problem in making case.vectorup_1

[Samaneh J]

 >
>>
>>
>>
>>
>>
>> __**_
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.**at 
>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>>
>
> --
>
>  P.Blaha
> --**--**
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/**
> theochem/ <http://info.tuwien.ac.at/theochem/>
> --**--**
> --
> __**_
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.**at 
> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>
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[Wien] Lapw1

[Laurence Marks]

In most cases this is because you did the initialization wrong,
probably bad RMT values. Please attach your case.struct file.

2012/2/29 ben amara imen :
>
>
>
> Hello!
>
> i'm trying to determine the electronic structure of my compound, but when I
> run the? SCF, i get the following error:
>
> Error in LAPW1
> ?'SELECT' - no energy limits found for L=
> 1
> ?'SELECT' - E-bottom -200.0?? E-top -200.0
>
> knowing that? the file in1 is the following:
>
> ?WFFIL? EF= 0.5?? (WFFIL, WFPRI, ENFIL, SUPWF)
> ? 7.00?? 10??? 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
> ? 0.30??? 5? 0? (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> ?1??? 0.30? 0.000 CONT 0
> ?1?? -6.87? 0.001 STOP 0
> ?2?? -1.09? 0.002 CONT 0
> ?2??? 0.30? 0.000 CONT 0
> ?0??? 0.30? 0.000 CONT 0
> ? 0.30??? 3? 0? (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> ?0?? -1.02? 0.002 CONT 0
> ?0??? 0.30? 0.000 CONT 0
> ?1??? 0.30? 0.000 CONT 0
> K-VECTORS FROM UNIT:4? -11.0?? 2.5?? 302?? emin/emax/nband #red
>
>
>
> What can i do ?? Can you help me please and? thanks in advance
>
>
>
>
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> Wien at zeus.theochem.tuwien.ac.at
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>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi

[Wien] The band structure of CuAlO2- SG 166

[Osama Yassin]

Dear Prof Blaha

With reference of your work in PHYSICAL REVIEW B 79, 165209 
2009, about
the band structure as given in Fig 2 and copied below. May you please let
me know how do you select the k-point of its space group R-3m (No. 166)
which is not supported in Wien2k

[image: Inline image 1]

-- 
*Osama  *
*Prof Dr Osama Ali Yassin ** ** *
*Professor of Solid State Physics and ICTP regular associate*
*Department of Physics, Faculty of Science*
*Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia *
*
*
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[Wien] The band structure of CuAlO2- SG 166

[Peter Blaha]

xcrysden 

bilbao crystallographic server ...

eventually ctreate case.klist_band (just two directions) by "hand".

Am 29.02.2012 20:52, schrieb Osama Yassin:
> Dear Prof Blaha
>
> With reference of your work in PHYSICAL REVIEW B 79, 165209 
2009, about the 
> band structure as given in Fig 2 and copied below. May you please let me know 
> how do you
> select the k-point of its space group R-3m (No. 166) which is not supported 
> in Wien2k
> Inline image 1
>
> --
> *_Osama _*
> *Prof Dr Osama Ali Yassin *
> */Professor of Solid State Physics and ICTP regular associate/*
> */Department of Physics, Faculty of Science/*
> *Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia *
> *
> *
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-