Re: [Wien] LAPW1 error using HDLO's for Sm f states in SmCo5

[tran]

Hi,
the number of lines for the 1st atom is 7 since you added an HDLO:
"0.306  0" --> "0.307  0"

FT

On Friday 2017-09-22 18:20, MD wrote:


Date: Fri, 22 Sep 2017 18:20:37
From: MD 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] LAPW1 error using HDLO's for Sm f states in SmCo5

Dear Wien2k users,

I tried to run a scf cycle for SmCo5 using HDLO's for the Sm f-states 
using Wien2k v 17.1. LDA as exchange-correlation potential was selected. 
The system is spin-polarized and you need spin-orbit and the Hubbard U 
corrections (here: U=0.3 Ry, J=0, SIC). The Sm f-states lie close to the 
Fermi level. The RMT's of Sm are quite large in this system and, thus, 
it might be of advance to use HDLO's for the Sm f states (my case.in1 
see below). However, LAPW1 stops immediately whether spin-orbit or +U 
was selected or not throwing the following error (the scf cycle was 
started via wien2web):


 'INILPW' - Invalid k-point file on unit   0 



 'LAPW1' - INILPW aborted unsuccessfully.

Did I make a mistake or is it a bug? The case.in1 file should be 
correct, according to slide 16 of 
http://susi.theochem.tuwien.ac.at/events/ws2017/notes/PB-getting_started.pdf. 
Please let me know if you need more information than added below.


Best regards,

Michael Duerrschnabel



Additional info:


case.in1 file:

WFFIL  EF= 0.5   (WFFIL, WFPRI, ENFIL, SUPWF)
 8 10   6   ELPA pxq hm (R-MT*K-MAX,MAX L IN 
WF,V-NMT,lib,gridshape,hm/lm)
  0.306  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)

 00.30 0. CONT 1
 0   -3.20 0.0001 STOP 1
 10.30 0. CONT 1
 1   -1.58 0.0010 CONT 1
 30.30 0.0010 CONT 1 // APW+lo for Sm f states
 30.30 0.0010 CONT 2 // This should account for the HDLO of the 
Sm f states

 20.30 0.0010 CONT 1
  0.304  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)

 10.30 0. CONT 1
 1   -4.56 0.0001 STOP 1
 20.30 0.0010 CONT 1
 00.30 0. CONT 1
  0.304  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)

 10.30 0. CONT 1
 1   -4.56 0.0001 STOP 1
 20.30 0.0010 CONT 1
 00.30 0. CONT 1
K-VECTORS FROM UNIT:4   -9.0   1.5   187   emin / de (emax=Ef+de) / 
nband


---

case.struct:

SmCo5 

H   LATTICE,NONEQUIV.ATOMS:  3 191_P6/mmm 

MODE OF CALC=RELA unit=ang 

  9.459973  9.459973  7.502405 90.00 90.00120.00 


ATOM  -1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 4
Sm NPT=  781  R0=0.1000 RMT=2.5000   Z: 62.000 


LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -2: X=0. Y=0.6667 Z=0.
  MULT= 2  ISPLIT= 4
  -2: X=0.6667 Y=0. Z=0.
Co NPT=  781  R0=0.5000 RMT=2.1900   Z: 27.000 


LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -3: X=0.5000 Y=0. Z=0.5000
  MULT= 3  ISPLIT= 8
  -3: X=0.5000 Y=0.5000 Z=0.5000
  -3: X=0. Y=0.5000 Z=0.5000
Co NPT=  781  R0=0.5000 RMT=2.1900   Z: 27.000 


LOCAL ROT MATRIX:0.8660254 0.500 0.000
-0.500 0.8660254 0.000
 0.000 0.000 1.000
  24  NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.
-1 1 0 0.
 0 0-1 0.
   1
-1 0 0 0.
-1 1 0 0.
 0 0 1 0.
   2
-1 1 0 0.
-1 0 0 0.
 0 0-1 0.
   3
-1 1 0 0.
-1 0 0 0.
 0 0 1 0.
   4
-1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   5
-1 0 0 0.
 0-1 0 0.
 0 0 1 0.
   6
-1 1 0 0.
 0 1 0 0.
 0 0-1 0.
   7
-1 1 0 0.
 0 1 0 0.
 0 0 1 0.
   8
 0-1 0 0.
-1 0 0 0.
 0 0-1 0.
   9
 0-1 0 0.
-1 0 0 0.
 0 0 1 0.
  10
 0 1 0 0.
-1 1 0 0.
 0 0-1 0.
  11
 0 1 0 0.
-1 1 0 0.
 0 0 1 0.
  12
 0-1 0 0.
 1-1 0 0.
 0 0-1 0.
  13
 0-1 0 0.
 1-1 0 0.
 0 0 1 0.
  14
 0 1 0 0.
 1 0 0 0.
 0 0-1 0.
  15
 0 1 0 0.
 1 0 0 0.
 0 0 1 0.
  16
 1-1 0 0.
 0-1 0 0.
 0 0-1 0.
  17
 1-1 0 0.
 0-1 0 0.
 0 0 1 0.
  18
 1 0 0 0.
 0 1 0 0.
 0 0-1 0.
  19
 1 0 0 0.
 0 1 0 0.
 0 0 1 

[Wien] LAPW1 error using HDLO's for Sm f states in SmCo5

[MD]

Dear Wien2k users,

I tried to run a scf cycle for SmCo5 using HDLO's for the Sm f-states 
using Wien2k v 17.1. LDA as exchange-correlation potential was selected. 
The system is spin-polarized and you need spin-orbit and the Hubbard U 
corrections (here: U=0.3 Ry, J=0, SIC). The Sm f-states lie close to the 
Fermi level. The RMT's of Sm are quite large in this system and, thus, 
it might be of advance to use HDLO's for the Sm f states (my case.in1 
see below). However, LAPW1 stops immediately whether spin-orbit or +U 
was selected or not throwing the following error (the scf cycle was 
started via wien2web):


 'INILPW' - Invalid k-point file on unit   0 



 'LAPW1' - INILPW aborted unsuccessfully.

Did I make a mistake or is it a bug? The case.in1 file should be 
correct, according to slide 16 of 
http://susi.theochem.tuwien.ac.at/events/ws2017/notes/PB-getting_started.pdf. 
Please let me know if you need more information than added below.


Best regards,

Michael Duerrschnabel



Additional info:


case.in1 file:

WFFIL  EF= 0.5   (WFFIL, WFPRI, ENFIL, SUPWF)
 8 10   6   ELPA pxq hm (R-MT*K-MAX,MAX L IN 
WF,V-NMT,lib,gridshape,hm/lm)
  0.306  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)

 00.30 0. CONT 1
 0   -3.20 0.0001 STOP 1
 10.30 0. CONT 1
 1   -1.58 0.0010 CONT 1
 30.30 0.0010 CONT 1 // APW+lo for Sm f states
 30.30 0.0010 CONT 2 // This should account for the HDLO of the 
Sm f states

 20.30 0.0010 CONT 1
  0.304  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)

 10.30 0. CONT 1
 1   -4.56 0.0001 STOP 1
 20.30 0.0010 CONT 1
 00.30 0. CONT 1
  0.304  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)

 10.30 0. CONT 1
 1   -4.56 0.0001 STOP 1
 20.30 0.0010 CONT 1
 00.30 0. CONT 1
K-VECTORS FROM UNIT:4   -9.0   1.5   187   emin / de (emax=Ef+de) / 
nband


---

case.struct:

SmCo5 

H   LATTICE,NONEQUIV.ATOMS:  3 191_P6/mmm 

MODE OF CALC=RELA unit=ang 

  9.459973  9.459973  7.502405 90.00 90.00120.00 


ATOM  -1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 4
Sm NPT=  781  R0=0.1000 RMT=2.5000   Z: 62.000 


LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -2: X=0. Y=0.6667 Z=0.
  MULT= 2  ISPLIT= 4
  -2: X=0.6667 Y=0. Z=0.
Co NPT=  781  R0=0.5000 RMT=2.1900   Z: 27.000 


LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -3: X=0.5000 Y=0. Z=0.5000
  MULT= 3  ISPLIT= 8
  -3: X=0.5000 Y=0.5000 Z=0.5000
  -3: X=0. Y=0.5000 Z=0.5000
Co NPT=  781  R0=0.5000 RMT=2.1900   Z: 27.000 


LOCAL ROT MATRIX:0.8660254 0.500 0.000
-0.500 0.8660254 0.000
 0.000 0.000 1.000
  24  NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.
-1 1 0 0.
 0 0-1 0.
   1
-1 0 0 0.
-1 1 0 0.
 0 0 1 0.
   2
-1 1 0 0.
-1 0 0 0.
 0 0-1 0.
   3
-1 1 0 0.
-1 0 0 0.
 0 0 1 0.
   4
-1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   5
-1 0 0 0.
 0-1 0 0.
 0 0 1 0.
   6
-1 1 0 0.
 0 1 0 0.
 0 0-1 0.
   7
-1 1 0 0.
 0 1 0 0.
 0 0 1 0.
   8
 0-1 0 0.
-1 0 0 0.
 0 0-1 0.
   9
 0-1 0 0.
-1 0 0 0.
 0 0 1 0.
  10
 0 1 0 0.
-1 1 0 0.
 0 0-1 0.
  11
 0 1 0 0.
-1 1 0 0.
 0 0 1 0.
  12
 0-1 0 0.
 1-1 0 0.
 0 0-1 0.
  13
 0-1 0 0.
 1-1 0 0.
 0 0 1 0.
  14
 0 1 0 0.
 1 0 0 0.
 0 0-1 0.
  15
 0 1 0 0.
 1 0 0 0.
 0 0 1 0.
  16
 1-1 0 0.
 0-1 0 0.
 0 0-1 0.
  17
 1-1 0 0.
 0-1 0 0.
 0 0 1 0.
  18
 1 0 0 0.
 0 1 0 0.
 0 0-1 0.
  19
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
  20
 1-1 0 0.
 1 0 0 0.
 0 0-1 0.
  21
 1-1 0 0.
 1 0 0 0.
 0 0 1 0.
  22
 1 0 0 0.
 1-1 0 0.
 0 0-1 0.
  23
 1 0 0 0.
 1-1 0 0.
 0 0 1 0.
  24



--
Dr. Michael Dürrschnabel
Technische Universität Darmstadt
Department of Material- and Geosciences
Raum/room: 52
Alarich-Weiß-Straße 2

Re: [Wien] Unit of magnétic suscptibility

[karima Physique]

Thank you very much Elaine A. Moore

I want to do a conversion only to compare a value I found in emu/mol with
another one whose unity is emu/g

2017-09-22 17:30 GMT+02:00 E.A.Moore :

> cm3/mol is the unit of the molar susceptibility in the cgs system. Did
> you want to convert it to the mass susceptibility in cm3/g? If so you
> need to divide by the relative molecular mass.
>
>
>
> Should you not use SI rather than cgs units?
>
>
>
>
>
> Elaine A. Moore
>
>
>
> *From:* Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] *On Behalf
> Of *karima Physique
> *Sent:* 22 September 2017 16:12
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Unit of magnétic suscptibility
>
>
>
> Thank you very much Dr. Martin Pieper
>
>
>
> In this table there is only the conversion between cm^3/mol to m^3/mol or
> Hּm2/mol and for me i want to convert cm^3/mol to emu/g.
>
>
>
> from my reading I think I have to divide cm3/mol on the molar mass only
> but I want a confirmation.
>
>
>
> 2017-09-22 17:04 GMT+02:00 pieper :
>
> Hi Karima,
>
> see e.g.
>
> http://www.ieeemagnetics.org/index.php?option=com_content;
> view=article=118=107
>
> Best regards,
>
>
>
> ---
> Dr. Martin Pieper
> Karl-Franzens University
> Institute of Physics
> Universitätsplatz 5
> 
> A-8010 Graz
> Austria
> Tel.: +43-(0)316-380-8564
>
>
> Am 22.09.2017 15:16, schrieb karima Physique:
>
> Dear Wien2k users:
>
> how to convert the magnetic susceptibility from cm^3/mol to emu/g.
> ___
> 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
>
> ___
> 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
>
>
> -- The Open University is incorporated by Royal Charter (RC 000391), an
> exempt charity in England & Wales and a charity registered in Scotland (SC
> 038302). The Open University is authorised and regulated by the Financial
> Conduct Authority in relation to its secondary activity of credit broking.
>
> ___
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> wien@zeus.theochem.tuwien.ac.at/index.html
>
>
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Re: [Wien] Unit of magnétic suscptibility

[E.A.Moore]

cm3/mol is the unit of the molar susceptibility in the cgs system. Did you want 
to convert it to the mass susceptibility in cm3/g? If so you need to divide by 
the relative molecular mass.

Should you not use SI rather than cgs units?


Elaine A. Moore

From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of karima 
Physique
Sent: 22 September 2017 16:12
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Unit of magnétic suscptibility

Thank you very much Dr. Martin Pieper

In this table there is only the conversion between cm^3/mol to m^3/mol or 
Hּm2/mol and for me i want to convert cm^3/mol to emu/g.

from my reading I think I have to divide cm3/mol on the molar mass only but I 
want a confirmation.

2017-09-22 17:04 GMT+02:00 pieper 
>:
Hi Karima,

see e.g.

http://www.ieeemagnetics.org/index.php?option=com_content=article=118=107

Best regards,



---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 
5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 22.09.2017 15:16, schrieb karima Physique:
Dear Wien2k users:

how to convert the magnetic susceptibility from cm^3/mol to emu/g.
___
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SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

-- The Open University is incorporated by Royal Charter (RC 000391), an exempt 
charity in England & Wales and a charity registered in Scotland (SC 038302). 
The Open University is authorised and regulated by the Financial Conduct 
Authority in relation to its secondary activity of credit broking.
___
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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Re: [Wien] Unit of magnétic suscptibility

[karima Physique]

Thank you very much Dr. Martin Pieper

In this table there is only the conversion between cm^3/mol to m^3/mol or
Hּm2/mol and for me i want to convert cm^3/mol to emu/g.

from my reading I think I have to divide cm3/mol on the molar mass only but
I want a confirmation.

2017-09-22 17:04 GMT+02:00 pieper :

> Hi Karima,
>
> see e.g.
>
> http://www.ieeemagnetics.org/index.php?option=com_content
> ew=article=118=107
>
> Best regards,
>
>
>
> ---
> Dr. Martin Pieper
> Karl-Franzens University
> Institute of Physics
> Universitätsplatz 5
> 
> A-8010 Graz
> Austria
> Tel.: +43-(0)316-380-8564
>
>
> Am 22.09.2017 15:16, schrieb karima Physique:
>
>> Dear Wien2k users:
>>
>> how to convert the magnetic susceptibility from cm^3/mol to emu/g.
>> ___
>> 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
>>
> ___
> 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/wi
> e...@zeus.theochem.tuwien.ac.at/index.html
>
___
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Re: [Wien] Fwd: how to simulate the energy of Oxygen molecule

[shamik chakrabarti]

Dear Gavin, Gerhard & Wien2k users,

I am sending the modified structure file for O2 molecule. Please have a
look at it & suggest me that whether it is right.

Thanks in advance.

with regards,


On Fri, Sep 22, 2017 at 5:01 PM, Fecher, Gerhard 
wrote:

> I think 4.4 Angström between two oxygen atoms would be a rather large bond
> length for O2
> shouldn't you give the z parameter in multiples (fractions) of the lattice
> parameters ?
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with 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 [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik
> chakrabarti [shamik...@gmail.com]
> Gesendet: Freitag, 22. September 2017 12:16
> An: A Mailing list for WIEN2k users
> Betreff: [Wien] Fwd:  how to simulate the energy of Oxygen molecule
>
> -- Forwarded message --
> From: shamik chakrabarti >
> Date: Fri, Sep 22, 2017 at 3:45 PM
> Subject: Fwd: [Wien] how to simulate the energy of Oxygen molecule
> To: A Mailing list for WIEN2k users  >
>
>
>
> -- Forwarded message --
> From: shamik chakrabarti >
> Date: Fri, Sep 22, 2017 at 3:42 PM
> Subject: Re: [Wien] how to simulate the energy of Oxygen molecule
> To: A Mailing list for WIEN2k users  >
>
>
> Dear Gavin,
>
>  Thank you for your response. By following the advice given in
> the link, I have prepared the O2 cell. I am sending the struct file & the
> image (generated in vesta) of the structure herewith this mail. I have
> replace z by 1.208/2 where 1.208 is the bond length of O2 (O-O distance)
> molecule. Please look at the structure & advice if the structure is correct
> or not.
>
> with regards,
>
> On Fri, Sep 22, 2017 at 1:18 PM, Gavin Abo > wrote:
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000880.html
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000882.html
>
>
> On 9/20/2017 4:44 AM, shamik chakrabarti wrote:
> Dear wien2k users,
>
> How to simulate the ground state energy of Oxygen
> molecule (O2) in wien2k?..We can create a 20 Angstorm unit cell & put an
> oxygen atom at the centre, but then in which position another oxygen atom
> can sit?
>
> Thanks in advance.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Post Doctoral Research Associate
> Dept. of Condensed Matter Physics and  Material Science
> S N Bose National Centre for Basic Sciences
> Kolkata-700098
> INDIA
>
> ___
> 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
>
>
>
>
> --
> Dr. Shamik Chakrabarti
> Post Doctoral Research Associate
> Dept. of Condensed Matter Physics and  Material Science
> S N Bose National Centre for Basic Sciences
> Kolkata-700098
> INDIA
>
>
>
> --
> Dr. Shamik Chakrabarti
> Post Doctoral Research Associate
> Dept. of Condensed Matter Physics and  Material Science
> S N Bose National Centre for Basic Sciences
> Kolkata-700098
> INDIA
>
>
>
> --
> Dr. Shamik Chakrabarti
> Post Doctoral Research Associate
> Dept. of Condensed Matter Physics and  Material Science
> S N Bose National Centre for Basic Sciences
> Kolkata-700098
> INDIA
> ___
> 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
>



-- 
Dr. Shamik Chakrabarti
Post Doctoral Research Associate
Dept. of Condensed Matter Physics and  Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA


O2.struct
Description: Binary data
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Re: [Wien] Fwd: how to simulate the energy of Oxygen molecule

[Fecher, Gerhard]

I think 4.4 Angström between two oxygen atoms would be a rather large bond 
length for O2
shouldn't you give the z parameter in multiples (fractions) of the lattice 
parameters ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with 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 [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik 
chakrabarti [shamik...@gmail.com]
Gesendet: Freitag, 22. September 2017 12:16
An: A Mailing list for WIEN2k users
Betreff: [Wien] Fwd:  how to simulate the energy of Oxygen molecule

-- Forwarded message --
From: shamik chakrabarti >
Date: Fri, Sep 22, 2017 at 3:45 PM
Subject: Fwd: [Wien] how to simulate the energy of Oxygen molecule
To: A Mailing list for WIEN2k users 
>



-- Forwarded message --
From: shamik chakrabarti >
Date: Fri, Sep 22, 2017 at 3:42 PM
Subject: Re: [Wien] how to simulate the energy of Oxygen molecule
To: A Mailing list for WIEN2k users 
>


Dear Gavin,

 Thank you for your response. By following the advice given in the 
link, I have prepared the O2 cell. I am sending the struct file & the image 
(generated in vesta) of the structure herewith this mail. I have replace z by 
1.208/2 where 1.208 is the bond length of O2 (O-O distance) molecule. Please 
look at the structure & advice if the structure is correct or not.

with regards,

On Fri, Sep 22, 2017 at 1:18 PM, Gavin Abo 
> wrote:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000880.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000882.html


On 9/20/2017 4:44 AM, shamik chakrabarti wrote:
Dear wien2k users,

How to simulate the ground state energy of Oxygen 
molecule (O2) in wien2k?..We can create a 20 Angstorm unit cell & put an oxygen 
atom at the centre, but then in which position another oxygen atom can sit?

Thanks in advance.

with regards,

--
Dr. Shamik Chakrabarti
Post Doctoral Research Associate
Dept. of Condensed Matter Physics and  Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA

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--
Dr. Shamik Chakrabarti
Post Doctoral Research Associate
Dept. of Condensed Matter Physics and  Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA



--
Dr. Shamik Chakrabarti
Post Doctoral Research Associate
Dept. of Condensed Matter Physics and  Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA



--
Dr. Shamik Chakrabarti
Post Doctoral Research Associate
Dept. of Condensed Matter Physics and  Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA
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Re: [Wien] Primitive Brillouin zone of Monoclinic base-centered structure

[Yundi Quan]

It happens sometimes. One possible workaround is to set the space group to
P1 and use the same a, b, c, alpha, beta and gamma. That way you can select
k-points and use the for C2/m structure.

On Fri, Sep 22, 2017 at 4:00 AM, Marcelo Barbosa <
marcelo.b.barb...@gmail.com> wrote:

> Dear Sirs,
>
> I’m trying to get the Brillouin zone and high-symmetry points of Ga2O3,
> which has a monoclinic base-centered lattice.
> However, after plotting it using XCrysDen, one of the vectors (b*) doesn’t
> go through the center of any plane in the Brillouin zone (see figure in
> attachment).
> Since the Brillouin zone is defined has the Wigner-Seitz cell of the
> reciprocal lattice, shouldn’t all the reciprocal vectors go through the
> center of the planes by definition?
>
> To generate the structure, I used the following .cif file (CIF
> ) but since the
> parameters in the file are in the C 2/m representation, I started by
> running "x sgroup” to get the structure with the parameters in the B 2/m
> representation (as WIEN2k requires).
>
> Thank you for your help.
>
> Best regards,
> Marcelo
>
>
> ___
> 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] Primitive Brillouin zone of Monoclinic base-centered structure

[Marcelo Barbosa]

Dear Sirs,

I’m trying to get the Brillouin zone and high-symmetry points of Ga2O3, which 
has a monoclinic base-centered lattice.
However, after plotting it using XCrysDen, one of the vectors (b*) doesn’t go 
through the center of any plane in the Brillouin zone (see figure in 
attachment).
Since the Brillouin zone is defined has the Wigner-Seitz cell of the reciprocal 
lattice, shouldn’t all the reciprocal vectors go through the center of the 
planes by definition?

To generate the structure, I used the following .cif file (CIF 
) but since the parameters in 
the file are in the C 2/m representation, I started by running "x sgroup” to 
get the structure with the parameters in the B 2/m representation (as WIEN2k 
requires).

Thank you for your help.

Best regards,
Marcelo

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[Wien] Fwd: how to simulate the energy of Oxygen molecule

[shamik chakrabarti]

-- Forwarded message --
From: shamik chakrabarti 
Date: Fri, Sep 22, 2017 at 3:45 PM
Subject: Fwd: [Wien] how to simulate the energy of Oxygen molecule
To: A Mailing list for WIEN2k users 



-- Forwarded message --
From: shamik chakrabarti 
Date: Fri, Sep 22, 2017 at 3:42 PM
Subject: Re: [Wien] how to simulate the energy of Oxygen molecule
To: A Mailing list for WIEN2k users 


Dear Gavin,

 Thank you for your response. By following the advice given in
the link, I have prepared the O2 cell. I am sending the struct file & the
image (generated in vesta) of the structure herewith this mail. I have
replace z by 1.208/2 where 1.208 is the bond length of O2 (O-O distance)
molecule. Please look at the structure & advice if the structure is correct
or not.

with regards,

On Fri, Sep 22, 2017 at 1:18 PM, Gavin Abo  wrote:

> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000880.html
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000882.html
>
>
> On 9/20/2017 4:44 AM, shamik chakrabarti wrote:
>
> Dear wien2k users,
>
> How to simulate the ground state energy of Oxygen
> molecule (O2) in wien2k?..We can create a 20 Angstorm unit cell & put an
> oxygen atom at the centre, but then in which position another oxygen atom
> can sit?
>
> Thanks in advance.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Post Doctoral Research Associate
> Dept. of Condensed Matter Physics and  Material Science
> S N Bose National Centre for Basic Sciences
> Kolkata-700098
> INDIA
>
>
> ___
> 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/wi
> e...@zeus.theochem.tuwien.ac.at/index.html
>
>


-- 
Dr. Shamik Chakrabarti
Post Doctoral Research Associate
Dept. of Condensed Matter Physics and  Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA



-- 
Dr. Shamik Chakrabarti
Post Doctoral Research Associate
Dept. of Condensed Matter Physics and  Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA



-- 
Dr. Shamik Chakrabarti
Post Doctoral Research Associate
Dept. of Condensed Matter Physics and  Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA


O2.struct
Description: Binary data
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[Wien] Fwd: how to simulate the energy of Oxygen molecule

[shamik chakrabarti]

-- Forwarded message --
From: shamik chakrabarti 
Date: Fri, Sep 22, 2017 at 3:42 PM
Subject: Re: [Wien] how to simulate the energy of Oxygen molecule
To: A Mailing list for WIEN2k users 


Dear Gavin,

 Thank you for your response. By following the advice given in
the link, I have prepared the O2 cell. I am sending the struct file & the
image (generated in vesta) of the structure herewith this mail. I have
replace z by 1.208/2 where 1.208 is the bond length of O2 (O-O distance)
molecule. Please look at the structure & advice if the structure is correct
or not.

with regards,

On Fri, Sep 22, 2017 at 1:18 PM, Gavin Abo  wrote:

> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000880.html
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000882.html
>
>
> On 9/20/2017 4:44 AM, shamik chakrabarti wrote:
>
> Dear wien2k users,
>
> How to simulate the ground state energy of Oxygen
> molecule (O2) in wien2k?..We can create a 20 Angstorm unit cell & put an
> oxygen atom at the centre, but then in which position another oxygen atom
> can sit?
>
> Thanks in advance.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Post Doctoral Research Associate
> Dept. of Condensed Matter Physics and  Material Science
> S N Bose National Centre for Basic Sciences
> Kolkata-700098
> INDIA
>
>
> ___
> 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/wi
> e...@zeus.theochem.tuwien.ac.at/index.html
>
>


-- 
Dr. Shamik Chakrabarti
Post Doctoral Research Associate
Dept. of Condensed Matter Physics and  Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA



-- 
Dr. Shamik Chakrabarti
Post Doctoral Research Associate
Dept. of Condensed Matter Physics and  Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA
___
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
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Re: [Wien] how to simulate the energy of Oxygen molecule

[Gavin Abo]

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000880.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000882.html

On 9/20/2017 4:44 AM, shamik chakrabarti wrote:

Dear wien2k users,

    How to simulate the ground state energy of 
Oxygen molecule (O2) in wien2k?..We can create a 20 Angstorm unit cell 
& put an oxygen atom at the centre, but then in which position another 
oxygen atom can sit?


Thanks in advance.

with regards,

--
Dr. Shamik Chakrabarti
Post Doctoral Research Associate
Dept. of Condensed Matter Physics and  Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA
___
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