[Wien] A probable bug in TELNES program

[Hajar Nejati]

Dear Wien2k developers
I'm calculating the ELNES spectra of some two-dimensional materials such as 
1T-TaS2 monolayer. With wien2k 11, 12, 14.2 and 16.1, the sulfur K edge 
spectrum of the monolayers tas2, vs2 and nbs2 are wrong because they are zero 
at the energy range of zero (edge) up to about 5 eV.I completely checked and 
tested my structures, and I am sure that they are correct.
I think this is a bug that exists in the TELNES3 program of Wien2k, which has 
remained up to now.It is worthwhile to mention that this bug have occurred for 
other two dimensional materials that I have investigated.
Let me know if more information is needed.Please help me what is the source of 
this.___
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[Wien] spin-orbit in L2,3 (or M4,5) ELNES

[Hajar Nejati]

Dear WIEN2k developers, 


Could anyone please explain to me the role of spin-orbit in L2,3(or M4,5)  
ELNES calculations? Inparticular, suppose I am trying to get L2,3 ELNES of  
non-magneticcompounds.

Does ELNES know about spin-orbit coupling and L2 vs. L3? In otherwords, how 

can I get the correct L2,3 ELNES of a compound (for example, L2,3of Ti in TiC)  
with wien2k code?


If I say true,

1. initializing with changing the occupation number of 2p1/2 in  case.inc.

2. running a spin-orbit scf (run_lapw -so -ec 0.0001 -p)

3. telnes3 program in tasks section.

4. repeating above statements for 2p3/2

5. sum up the L2 and L3 spectra results

Many thanks in advance for your help

 Hajar


 
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[Wien] spin-orbit in L2,3 (or M4,5) ELNES

[Hajar Nejati]

Dear WIEN2k developers, 
Could anyone please explain to me the role of spin-orbit in L2,3 (or M4,5) 
ELNES calculations? In particular, suppose I am trying to get L2,3 ELNES of 
non-magnetic compounds.Does ELNES know about spin-orbit coupling and L2 vs. L3? 
In other words, how 
can I get the correct L2,3 ELNES of a compound (for example, L2,3 of Ti in TiC) 
with wien2k code?
If I say true,1. initializing with changing the occupation number of 2p1/2 in 
case.inc.2. running a spin-orbit scf (run_lapw -so -ec 0.0001 -p)3. telnes3 
program in tasks section.4. repeating above statements for 2p3/25. sum up the 
L2 and L3 spectra results
Many thanks in advance for your help,

Hajar___
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[Wien] spin-orbit in L2,3 (or M4,5) ELNES calculations

[Hajar Nejati]

Dear WIEN2k developers, 
Could anyone please explain to me the role of spin-orbit in L2,3 (or M4,5) 
ELNES calculations? In particular, suppose I am trying to get L2,3 ELNES of 
non-magnetic compounds.Does ELNES know about spin-orbit coupling and L2 vs. L3? 
In other words, how 
can I get the correct L2,3 ELNES of a compound (for example, L2,3 of Ti in TiC) 
with wien2k code?
If I say true,1. initializing with changing the occupation number of 2p1/2 in 
case.inc.2. running a spin-orbit scf (run_lapw -so -ec 0.0001 -p)3. telnes3 
program in tasks section.4. repeating above statements for 2p3/25. sum up the 
L2 and L3 spectra results
Many thanks in advance for your help,

Hajar___
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[Wien] spin-orbit in L2,3 (or M4,5) ELNES calculations

[Hajar Nejati]

Dear WIEN2k developers, 
Could anyone please explain to me the role of spin-orbit in L2,3 (or M4,5) 
ELNES calculations? In particular, suppose I am trying to get L2,3 ELNES of 
non-magnetic compounds.Does ELNES know about spin-orbit coupling and L2 vs. L3? 
In other words, how 
can I get the correct L2,3 ELNES of a compound (for example, L2,3 of Ti in TiC) 
with wien2k code?
If I say true,1. initializing with changing the occupation number of 2p1/2 in 
case.inc.2. running a spin-orbit scf (run_lapw -so -ec 0.0001 -p)3. telnes3 
program in tasks section.4. repeating above statements for 2p3/25. sum up the 
L2 and L3 spectra results
Many thanks in advance for your help,

Hajar___
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[Wien] spin-orbit in L2,3 (or M4,5) ELNES calculations

[Hajar Nejati]

Dear WIEN2k developers, 
Could anyone please explain to me the role of spin-orbit in L2,3 (or M4,5) 
ELNES calculations? In particular, suppose I am trying to get L2,3 ELNES of 
non-magnetic compounds.

Does ELNES know about spin-orbit coupling and L2 vs. L3? In other words, how 
can I get the correct L2,3 ELNES of a compound (for example, L2,3 of Ti in TiC) 
with wien2k code?
If I say true,1. initializing with changing the occupation number of 2p1/2 in 
case.inc.2. running a spin-orbit scf (run_lapw -so -ec 0.0001 -p)3. telnes3 
program in tasks section.4. repeating above statements for 2p3/25. sum up the 
L2 and L3 spectra results
Many thanks in advance for your help,

Hajar___
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Re: [Wien] Graphene bandstructure

[Hajar Nejati]

I think that RKmax (case.in1) is one of the important computational parameters 
in an accurate describing of the electronic structure of graphene. I think that 
RKmax equal to 8.0 leads to a better band structure result for graphene.
All the best
 

  From: "Islam, Md F" 
 To: A Mailing list for WIEN2k users  
 Sent: Tuesday, December 22, 2015 7:21 PM
 Subject: [Wien] Graphene bandstructure
   
Hi,

    I am trying to do a bandstructure calculation of graphene to check if I can
reproduce results discussed in literature (I am using a unit cell of 2 atoms). 
With spin-orbit coupling, there should be a gap of the order of few micro-eV
and without spin-orbit, there should not be any gap at Dirac point. But I am 
getting a gap of meV even without spin-orbit. I tried both GGA and LDA with 
very dense mesh but the gap does not close. So I am wondering if anyone 
have any suggestion about how to do it in Wien2k.


Thanks,
Fhokrul
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[Wien] random phase approximation with or without local field effects??

[Hajar Nejati]

Dear wien2k developers,I have a question please:
I know that the calculating of optical properties in WIEN2k code is based on 
the random phase approximation (RPA).I want to know that  wien2k's RPA includes 
local field effects or no.
Thnaks in advance
Hajar___
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[Wien] making supercell for a Rhombohedral crystal

[Hajar Nejati]

Hi Prof. Blaha and all Wien2k users
I have a rhombohedral crystal with sg 166(R-3m). For ELNES calculations, I need 
to make a supercell with dimensions 2*2*2. When I separate positions 
atom-by-atom,and then test "x supercell", a massage appears 
including:--'Current structure has lattice 
type R
 Target lattice type will be H
 Supercell generated 
successfully.'--Checking case_super.struct 
shows that Rhombohedral lattice has been changed to a 3x larger Hexagonal 
cell!I stamped one atom for ELNES calculations and then execute "init_lapw". 
After some warnings in nn and making new structures, finally I get a struct 
that belongs to hexagonal symmetries (with sg P3m1).1. I want to know is it 
really my rhombohedral crystal that has been made 3x larger?2. I need to make 
some supercells like 2*2*2, 2*2*1 and 3*3*2 for comparing their ELNES spectra. 
How can I reach them?
Thank you so much
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Re: [Wien] a rhombohedral structure

[Hajar Nejati]

Thank you so so much dear Gavin Abo.I got your reply and applied that 
successfully.

The best for you
Sincerely yoursHajar

   1) Go to: http://www.cryst.ehu.es/cryst/get_wp.html
 
 2) Put 167 in the box and click ITA Settings
 
 3) Click the "R-3c :r" link
 
 4) In the table, you should see 12c (0,0,z) for the hexagonal setting and 12c 
(z,z,z) for the rhombohedral setting.  Your In atomic position appears to be in 
the hexagonal setting 12c (0,0,z), where z = 0.3576.
 
 In Wien2k for R spacegroups (like R-3c), you to have to enter the atomic 
positions in the rhombohedral setting [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05554.html ].  
Did you enter in StructGen the atomic positions in the rhombohedral setting?
 
 On 4/27/2015 8:20 PM, Hajar Nejati wrote:
  
  Dear Dr. Blaha and wien2k users 
  I have problem for making the case. struct for In2O3 in rhombohedral crystal 
with spacegroup R-3c (167) and these parameters: a=b=5.4928, c= 14.4242 In 
position: 12c (0, 0, 0.3576) O position: 18e (0.2961, 0, 0.25) 
  With the default Rmt in w2web, the charge of In leaks out. Increasing the Rmt 
leads to the nn error. Can help me for making this struct? 
  The best 
   
 
 
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Re: [Wien] a rhombohedral structure

[Hajar Nejati]

Dear Dr. Marks
I attached here case.struct.
Thanks
  From: Laurence Marks 
 To: A Mailing list for WIEN2k users  
 Sent: Tuesday, April 28, 2015 7:05 AM
 Subject: Re: [Wien] a rhombohedral structure
   
What are the rmt's? Attach your struct file.___
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
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-GyorgiOn Apr 27, 2015 9:25 PM, "Hajar Nejati" 
 wrote:

Dear Dr. Blaha and wien2k users
I have problem for making the case. struct for In2O3 in rhombohedral crystal 
with spacegroup R-3c (167) and these parameters:a=b=5.4928, c= 14.4242In 
position: 12c (0, 0, 0.3576)O position: 18e (0.2961, 0, 0.25)
With the default Rmt in w2web, the charge of In leaks out. Increasing the Rmt 
leads to the nn error.Can help me for making this struct?
The best  

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r3c.struct
Description: Binary data
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[Wien] a rhombohedral structure

[Hajar Nejati]

Dear Dr. Blaha and wien2k users
I have problem for making the case. struct for In2O3 in rhombohedral crystal 
with spacegroup R-3c (167) and these parameters:a=b=5.4928, c= 14.4242In 
position: 12c (0, 0, 0.3576)O position: 18e (0.2961, 0, 0.25)
With the default Rmt in w2web, the charge of In leaks out. Increasing the Rmt 
leads to the nn error.Can help me for making this struct?
The best  ___
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[Wien] Orientation Sensitive ELNES spectra

[Hajar Nejati]

Dear Wien2k users

 I am interested in calculating the ELNES spectrum for a crystaland I am faced 
with the following problems:

 1) For an"Orientation Sensitive" calculation, the Euler angles (alpha, 
beta,gamma) are required.

The crystal structure is described with respect to an Oxyz system.However it is 
not clear to me what this relative orientation corresponds towhen for example 
the input (alpha, beta, gamma)=(0,0,0) is used. How is the option (0,0,0) 
corresponded to the electron-beam parallel to the c-axis? 2) What should be the 
inputfor (alpha, beta, gamma) in order to have the electron beam along the 
x-axis ory-axis or particularly in the xy-plane?

 I searched the mailing list but I could not found a clearresponse.


All the best.


Hajar


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Re: [Wien] Magic angle for different edges in a sample

[Hajar Nejati]

Thank you so much
I got the answer.
The best
  From: Kevin Jorissen 
 To: A Mailing list for WIEN2k users  
 Sent: Wednesday, December 17, 2014 3:34 AM
 Subject: Re: [Wien] Magic angle for different edges in a sample
   
Hi Hajar,
The edge energies are ~800% different, and the magic angles will also be ~800% 
different.  It will be completely impossible to have both edges within magic 
angle in the same experiment.  Although that is likely a theoretical problem, 
as I don't think people usually measure EELS up to 10,000 eV.  That's more 
X-ray regime.  (There is also a so-called "magic angle" in x-ray absorption 
spectroscopy, but it's something completely different from the magic angle in 
EELS.)

I highly recommend the Hebert paper (2006).  The Sun and Yuan paper is also 
good but (my memory may be wrong on this) it may contain a mistake in some of 
the algebra, whereas the Hebert paper is definitely relativistically correct.
Cheers
Kevin

On Wed, Dec 17, 2014 at 9:11 AM, Hajar Nejati  
wrote:


Dear Kevin
Thank you for your reply
For example, the energy loss of K- and L-edge of a Zn atom in ZnS are 9670 and 
1043 eV, respectively.Can one expect the magic angle for K- and L-edge belonged 
to a Zn atom to be the same?
   

   From: Kevin Jorissen 
 To: A Mailing list for WIEN2k users  
 Sent: Tuesday, December 16, 2014 3:54 AM
 Subject: Re: [Wien] Magic angle for different edges in a sample
   
It's a function of the energy loss.  If the L and K edge belong to different 
elements and are at approximately the same energy loss, then they will have 
approximately the same magic angle.


On Tue, Dec 16, 2014 at 12:00 PM, Hajar Nejati  
wrote:


Thank you dear Ciao
  From: "Fecher, Gerhard" 
 To: A Mailing list for WIEN2k users  
 Sent: Tuesday, December 16, 2014 1:34 AM
 Subject: Re: [Wien] Magic angle for different edges in a sample
   
maybe you should read
Phys. Rev. B 71, 125109 (2005)
by Y. Sun and J. Yuan

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 Hajar Nejati 
[hajar.nejatip...@yahoo.com]
Gesendet: Dienstag, 16. Dezember 2014 08:45
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Magic angle for different edges in a sample

dear Gerhard

My mean of magic angle is a collection semi-angle in the ELNES spectrum that 
gives rise to the orientation-independent spectrum.


From: "Fecher, Gerhard" 
To: A Mailing list for WIEN2k users 
Sent: Monday, December 15, 2014 11:27 PM
Subject: Re: [Wien] Magic angle for different edges in a sample

what do you mean with "magic angle" ?
Do you mean the angle where the second Legendre polynonial vanishes ?

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<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>
 
[wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>]
 im Auftrag von Hajar Nejati 
[hajar.nejatip...@yahoo.com<mailto:hajar.nejatip...@yahoo.com>]
Gesendet: Dienstag, 16. Dezember 2014 08:10
An: A. Mailing List for WIEN2k Users
Betreff: [Wien] Magic angle for different edges in a sample

Hi dear wien2k developers

I have a question about the magic angle:

Are the magic angles for K-edge and L-edge equal together or are different, in 
a sample?


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Re: [Wien] Magic angle for different edges in a sample

[Hajar Nejati]

Dear Kevin
Thank you for your reply
For example, the energy loss of K- and L-edge of a Zn atom in ZnS are 9670 and 
1043 eV, respectively.Can one expect the magic angle for K- and L-edge belonged 
to a Zn atom to be the same?
   

   From: Kevin Jorissen 
 To: A Mailing list for WIEN2k users  
 Sent: Tuesday, December 16, 2014 3:54 AM
 Subject: Re: [Wien] Magic angle for different edges in a sample
   
It's a function of the energy loss.  If the L and K edge belong to different 
elements and are at approximately the same energy loss, then they will have 
approximately the same magic angle.


On Tue, Dec 16, 2014 at 12:00 PM, Hajar Nejati  
wrote:


Thank you dear Ciao
  From: "Fecher, Gerhard" 
 To: A Mailing list for WIEN2k users  
 Sent: Tuesday, December 16, 2014 1:34 AM
 Subject: Re: [Wien] Magic angle for different edges in a sample
   
maybe you should read
Phys. Rev. B 71, 125109 (2005)
by Y. Sun and J. Yuan

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 Hajar Nejati 
[hajar.nejatip...@yahoo.com]
Gesendet: Dienstag, 16. Dezember 2014 08:45
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Magic angle for different edges in a sample

dear Gerhard

My mean of magic angle is a collection semi-angle in the ELNES spectrum that 
gives rise to the orientation-independent spectrum.


From: "Fecher, Gerhard" 
To: A Mailing list for WIEN2k users 
Sent: Monday, December 15, 2014 11:27 PM
Subject: Re: [Wien] Magic angle for different edges in a sample

what do you mean with "magic angle" ?
Do you mean the angle where the second Legendre polynonial vanishes ?

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<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>
 
[wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>]
 im Auftrag von Hajar Nejati 
[hajar.nejatip...@yahoo.com<mailto:hajar.nejatip...@yahoo.com>]
Gesendet: Dienstag, 16. Dezember 2014 08:10
An: A. Mailing List for WIEN2k Users
Betreff: [Wien] Magic angle for different edges in a sample

Hi dear wien2k developers

I have a question about the magic angle:

Are the magic angles for K-edge and L-edge equal together or are different, in 
a sample?


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Re: [Wien] Magic angle for different edges in a sample

[Hajar Nejati]

Thank you dear Ciao
  From: "Fecher, Gerhard" 
 To: A Mailing list for WIEN2k users  
 Sent: Tuesday, December 16, 2014 1:34 AM
 Subject: Re: [Wien] Magic angle for different edges in a sample
   
maybe you should read
Phys. Rev. B 71, 125109 (2005)
by Y. Sun and J. Yuan

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 Hajar Nejati 
[hajar.nejatip...@yahoo.com]
Gesendet: Dienstag, 16. Dezember 2014 08:45
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Magic angle for different edges in a sample

dear Gerhard

My mean of magic angle is a collection semi-angle in the ELNES spectrum that 
gives rise to the orientation-independent spectrum.


From: "Fecher, Gerhard" 
To: A Mailing list for WIEN2k users 
Sent: Monday, December 15, 2014 11:27 PM
Subject: Re: [Wien] Magic angle for different edges in a sample

what do you mean with "magic angle" ?
Do you mean the angle where the second Legendre polynonial vanishes ?

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<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>
 
[wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>]
 im Auftrag von Hajar Nejati 
[hajar.nejatip...@yahoo.com<mailto:hajar.nejatip...@yahoo.com>]
Gesendet: Dienstag, 16. Dezember 2014 08:10
An: A. Mailing List for WIEN2k Users
Betreff: [Wien] Magic angle for different edges in a sample

Hi dear wien2k developers

I have a question about the magic angle:

Are the magic angles for K-edge and L-edge equal together or are different, in 
a sample?


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Re: [Wien] Magic angle for different edges in a sample

[Hajar Nejati]

dear Gerhard
My mean of magic angle is a collection semi-angle in the ELNES spectrum that 
gives rise to the orientation-independent spectrum.
  From: "Fecher, Gerhard" 
 To: A Mailing list for WIEN2k users  
 Sent: Monday, December 15, 2014 11:27 PM
 Subject: Re: [Wien] Magic angle for different edges in a sample
   
what do you mean with "magic angle" ?
Do you mean the angle where the second Legendre polynonial vanishes ?

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 Hajar Nejati 
[hajar.nejatip...@yahoo.com]
Gesendet: Dienstag, 16. Dezember 2014 08:10
An: A. Mailing List for WIEN2k Users
Betreff: [Wien] Magic angle for different edges in a sample

Hi dear wien2k developers

I have a question about the magic angle:

Are the magic angles for K-edge and L-edge equal together or are different, in 
a sample?

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[Wien] Magic angle for different edges in a sample

[Hajar Nejati]

Hi dear wien2k developers
I have a question about the magic angle:
Are the magic angles for K-edge and L-edge equal together or are different, in 
a sample?
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Re: [Wien] energy parameter in the case.in1 can be adjusted based on what parameters ?

[Hajar Nejati]

Oh, I was wrong!You are right! For the z-direction, it is not accepltable for 
increasing the dimension. A 3*3*1 supercell is reasonable.

Yes, "core" charge in a sphere. But, with RMT=1.9, core charge leaks out! (in 
WIEN2k-12). Why?

Thank you so much Dr. Blaha
I attempt to a presice calculation, from scratch. Then, if a problem was 
occurred, I ask my questions.
The best for you
  From: Peter Blaha 
 To: A Mailing list for WIEN2k users  
 Sent: Monday, November 3, 2014 7:03 PM
 Subject: Re: [Wien] energy parameter in the case.in1 can be adjusted based on 
what parameters ?
   
> 1. In addition of the Zn K edge in the bulk of ZnO, I want to simulate
> Zn K edge in the sheet of ZnO, *in a different process*. I constructed
> ZnO sheet with increasing the lattice parameter in the z-direction and
> relaxing it.

But why would you do this in such a large unit cell ??

>
> 2. The automatically determined RMT of Zn atoms in wien2k (1.9 a.u.)
> lead to leak out the valence charge. With a 2.2 a.u. RMT, this is
> rectified. Therefore, in order to prevent the overlapping of atomic
> spheres, I have to decrease the RMT of O atoms.

a "valence" charge always leaks out. And a core charge of Zn does not 
leak out with 1.9 bohr.

>
> 3. By means of the energy parameter -1.3 for 3d electrons of Zn atom,
> the scf iterations show a high fluctuation in charge density for ZnO
> *sheet*, bot no in the case of ZnO *bulk*.
>
> Does only an increase in RMT of O atoms rectify the problem in the Zn K
> edge in *sheet* structure?

In a supercell with many atoms there is naturally a much larger freedom 
to distribute charge between the different non-equivalent atoms and such 
fluctuations happen.

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671


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Re: [Wien] energy parameter in the case.in1 can be adjusted based on what parameters ?

[Hajar Nejati]

Thank you so much dear Dr. Blaha
For a better conclusion, I should mention this points:
1. In addition of the Zn K edge in the bulk of ZnO, I want to simulate Zn K 
edge in the sheet of ZnO, in a different process. I constructed ZnO sheet with 
increasing the lattice parameter in the z-direction and relaxing it.
2. The automatically determined RMT of Zn atoms in wien2k (1.9 a.u.) lead to 
leak out the valence charge. With a 2.2 a.u. RMT, this is rectified. Therefore, 
in order to prevent the overlapping of atomic spheres, I have to decrease the 
RMT of O atoms.
3. By means of the energy parameter -1.3 for 3d electrons of Zn atom, the scf 
iterations show a high fluctuation in charge density for ZnO sheet, bot no in 
the case of ZnO bulk.
Does only an increase in RMT of O atoms rectify the problem in the Zn K edge in 
sheet structure?


  From: Peter Blaha 
 To: "wie >> A Mailing list for WIEN2k users"  
 Sent: Sunday, November 2, 2014 10:56 PM
 Subject: Re: [Wien] energy parameter in the case.in1 can be adjusted based on 
what parameters ?
   
Your messages are too large for the mailing list. Why are you sending 
all default inputs ? And  switch-off "html" in your mailing system, 
send plain text.


It is NOT necessarily a problem, if the calculations do not converge in 
40 cycles.  Just add another  run_lapw -NI

struct file:  What do you want to simulate ??  Some core-hole 
calculation for which system ?? You made a 3x3x3 supercell, still 
representing "bulk". What means "sheet" ??  Did you look how this 
structure looks like ? It does not make sense if a cell is much larger 
in one dimension than in the others (unless you simulate a surface with 
vaccum) and as you can see, there's no vacuum.

And how did you get these RMTs ?  The wien2k-setup does not give such 
radii

Yes, you noticed correctly that the E(TOP) was not found for O-2s and 
E-s was set to -1.46. (this is because of your small O-spheres).
However, you have to check where the O-2s eigenvalues are (either form 
scf1 or from scf2) and only then know if this is a problem:

          Q-s-low E-s-low  Q-p-low E-p-low  Q-d-low E-d-low  Q-f-low 
E-f-low
:EPL042:  1.2252 -1.3890    0.0004 -1.3907    0.0001 -1.3905    0. 
10.
        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi 
E-f-hi
:EPH042:  0.0422 -0.3678    2.7020 -0.3145    0.0041 -0.4616    0.0005 
-0.4702

Apparently, they are around -1.389 Ry and your E-parameter of -1.46 is ok.

> ---
> Now, this problem has occurred for *ZnO sheet*. At first, I applied
> above change in the case.in1c for ZnO sheet. It results:
> Up to 40 cycles, scf is not converged.
> I have found that this problem refers to the E(TOP) of O atoms, now.
> Because, in the case.scf1, E(TOP) for O atoms cannot be found:
> Grep E0_00* *scf:
>            ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  O 1
> :e__0022: OVERALL ENERGY PARAMETER IS  -0.3284
> OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0022: E( 0)=  -1.4600  E(BOTTOM)=  -3.399 E(TOP)= *-200.000*  1
> -1  270
> APW+lo
> :E0_0022: E( 0)=  -0.3284
> LOCAL ORBITAL
> :E1_0022: E( 1)=  -0.3284
> APW+lo
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  O 2
> :e__0023: OVERALL ENERGY PARAMETER IS  -0.3284
> OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0023: E( 0)=  -1.4600  E(BOTTOM)=  -3.580 E(TOP)= -*200.000*  1
> -1  276
> APW+lo
> :E0_0023: E( 0)=  -0.3284
> LOCAL ORBITAL
> :E1_0023: E( 1)=  -0.3284
> APW+lo
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  O 3
> :e__0024: OVERALL ENERGY PARAMETER IS  -0.3284
> OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0024: E( 0)=  -1.4600  E(BOTTOM)=  -3.580 E(TOP)= *-200.000*  1
> -1  278
> APW+lo
> :E0_0024: E( 0)=  -0.3284
> LOCAL ORBITAL
> :E1_0024: E( 1)=  -0.3284
> APW+lo
> --
> and case.scf2 shows:
> 
> :FER  : F E R M I - ENERGY(TETRAH.M.)= *-0.1445746687*
> --
> My question is:
>
> According to case.scf1, what parameter energy is suitable for O atoms?
> and it is selected based on what parameters? (I WANT TO LEARN IT FOR
> HEREAFTER, IN ORDER TO USE WHEN IT IS NEEDED)
> For a convenience, I have attached case.scf1, case.scf2, case.struct,
> case.in1c, case.inc and case.inm.
>
> I need your help, please.
> Thank you so so much
> The best
> Hajar
>

-- 

                                      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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  _

Re: [Wien] Zn K-edge with QTL-B Error and Select error

[Hajar Nejati]

Dear Dr. Blaha
You are right. I had loss the 'main problem'. Your guidance helped me very 
nice.Thank you very very much.
The best for you.Hajar
 

 From: Peter Blaha 
 To: A Mailing list for WIEN2k users  
 Sent: Wednesday, October 8, 2014 8:26 AM
 Subject: Re: [Wien] Zn K-edge with QTL-B Error and Select error
   
I ran the core-hole with your 3x3x3 supercell.

You are right, the "default" input would fail. The reason is very 
simple: it cannot find the 3d-energy parameters anymore, since the 
E-top/E-bottom is searched starting with 0.3 Ry. However, due to the 
hole, the 3d states of this Zn atom go down to up to -2.5 Ry and then 
the search algorithm does not find it, because it hits first the upper 
search limit.

grep :E2_0001: *scf

:E2_0001: E( 2)=  -0.1249  E(BOTTOM)=  -0.273  E(TOP)=    0.023  0 
1  217
:E2_0001: E( 2)=  -0.2341  E(BOTTOM)=  -0.371  E(TOP)=  -0.097  0 
1  205
:E2_0001: E( 2)=  -0.5104  E(BOTTOM)=  -0.625  E(TOP)=  -0.396  0 
1  173
:E2_0001: E( 2)=  -2.6164  E(BOTTOM)=  -2.647  E(TOP)=  -2.586  0 
0  229
Here it would fail with the default input and find no E-top/bottom, sets 
E-3d at "EF" and gets ghostbands (after a couple of iterations),

---
The fix is quite easy: After initialization edit case.in1 and change for 
the first atom the l=2 energy-line from 0.3 to:

2  -1.30      0.005 CONT 1

With this change it always finds the 3d-energy-parameters and converges 
smoothly.

PS: You always said: it stops with QTL-B error, but you NEVER showed the 
end of the case.output2up/dn files. There it should tell you that 
atom=1, l=2 is the problem.

You just showed some modified in1 file, which was finally completely wrong.



-- 

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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.at    WIEN2k: http://www.wien2k.at
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[Wien] Zn K-edge with QTL-B Error and Select error

[Hajar Nejati]

  
        
Dear wien2k users and developers
        
       
 I want to calculate Zn K-edge ELNESof the ZnS (both bulk and nanosheet)

 For the scf of bulk (withoutsupercell), I have no problem. The scf run 
successfully.       
      
When I want to use core-hole approximation (for Zn 1s ELNES) in the both  bulk 
and nano-sheet supercells of ZnS,the L2main - QTL-B Error (and sometimes select 
error) appears for both calculations.  Allrecommendations about solving this 
error listed in mailing list and FAQ couldnot solve this error in my case!!! 
Such as reducing the mixing factor, removingthe local orbital in zno.in1c, or 
using the switch -in1new.


 
It is worthwhile to mention that asimilar error occurred for Zn K-edge in 
supercell of the bulk of ZnO,already.

I removed it by setting the separationenergy between core and valence states to 
-6.4 Ryd. This setting resultsto change the basis set in the ZnO.in1c.


 
But, this solution did not workfor ZnS ELNES (in both bulk and nanosheet 
supercells). 
 

By attention to the WIEN2k-FAQ:QTL-B page, seems that error is concerned to the 
Zn atom that I want to calculateits ELNES!! It is obvious in the case.scf1 
(bold line):

--

ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Zn1   

:e__0001: OVERALL ENERGY PARAMETER IS    0.6000

  OVERALL BASISSET ON ATOM IS LAPW

:E1_0001: E( 1)=    0.6000

 APW+lo

:E1_0001: E( 1)=  -0.0867   E(BOTTOM)=   -1.098  E(TOP)=    0.925  2 3   662

 LOCAL ORBITAL

:E2_0001: E( 2)=    0.6000  E(BOTTOM)=    0.196   E(TOP)= -200.000  1 -1   97

 APW+lo

:E0_0001: E( 0)=    0.6000

 APW+lo


 
  ATOMIC SPHERE DEPENDENT PARAMETERS FORATOM  Zn2   

:e__0002: OVERALL ENERGY PARAMETER IS    0.6000

  OVERALL BASISSET ON ATOM IS LAPW

:E1_0002: E( 1)=    0.6000

 APW+lo

:E1_0002: E( 1)=  -5.5814   E(BOTTOM)=   -5.588  E(TOP)=   -5.575  2 2   116

 LOCAL ORBITAL

:E2_0002: E( 2)=  -0.2284   E(BOTTOM)=   -0.348  E(TOP)=   -0.109  0 0   182

 APW+lo

:E0_0002: E( 0)=    0.6000

 APW+lo

---


 
        
    I list the case.scf2 forhelping:
       
        zns.scf2:
--

:GAP  : -9.   Ry = -.    eV  (metallic )

     Bandranges (emin - emax) and occupancy:

:BAN00648: 648   0.494479    0.515537  1.49104788

:BAN00649: 649   0.495724    0.516119  0.25151482

:BAN00650: 650   0.495724    0.519231  0.21989149

:BAN00651: 651   0.501159    0.520273  0.10315842

:BAN00652: 652   0.504336    0.526340  0.02506537

:BAN00653: 653   0.504336    0.529920  0.02544533

:BAN00654: 654   0.506316    0.531017  0.00655080

:BAN00655: 655   0.506946    0.539178  0.00294335

:BAN00656: 656   0.506946    0.553448  0.00344061

:BAN00657: 657   0.507261    0.01  0.00189366

:BAN00658: 658   0.508108    0.560361  0.00026090

:BAN00659: 659   0.515953    0.560972  0.

:BAN00660: 660   0.517677    0.561383  0.

:BAN00661: 661   0.517677    0.562859  0.

:BAN00662: 662   0.523404    0.563617  0.

:BAN00663: 663   0.523404    0.563832  0.

    Energy to separatelow and high energystates:   -0.28557


 

 
:NOE  : NUMBER OFELECTRONS  =1296.000


 
:FER  :F E R M I - ENERGY(TETRAH.M.)=   0.5086780235

:GMA  : POTENTIAL ANDCHARGE CUT-OFF  12.00 Ry**.5

-



 Please help me for this error. How can I remove this error?
       
Any help can be useful. 
     
        
      

   Thanks

 Hajar Nejati

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Re: [Wien] QTL-B error for Zn K-edge ELNES

[Hajar Nejati]

Thank you so much dear Dr. Blaha and Dr. Jorissen for your useful comments.

Best wishes



 From: Peter Blaha 
To: A Mailing list for WIEN2k users  
Sent: Wednesday, August 27, 2014 12:11 AM
Subject: Re: [Wien] QTL-B error for Zn K-edge ELNES
 

About core-hole calculations for XSPEC or TELNES:

1) You need to make a sizable supercell !!! Maybe start with 16 
atoms/cell, but 64 or more are even better. It is WRONG to make a 
core-hole calculation with just 2 Zn atoms/cell. Why: Consider reality: 
You excite only VERY few atoms in such a measurements (actually VERY few 
even means 1 out of 10^10 or less!!!), the majority of atoms remain in 
the ground state and can contribute to the screening. This is, what we 
want to simulate.

2) We need to have charge neutrality, i.e. the sum of nuclear charges 
and electronic charges must cancel. By removing 1 e- from one atom in 
the cell, you need to add this charge somewhere. 2 possibilities:
a) add it as valence electron (increase NE in case.in2; but don't forget 
to remove this e- AFTER the scf cycle and before calculation the spectra)
b) add a background charge in case.inm.
MSR1  -1.0  YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)
As the comment says, you should set this value to +1, when you have 
added an e-. For core holes, we have REMOVED an electron, thus we must 
set this to   -1.0   !!!
You SHOULD ALWAYS CHECK your charge neutrality using
grep :NEC01 case.scf.

Now which method is better, a) or b) ???
In many cases there is NOT much difference, though in some cases there 
could be a difference.
Again, remember we want to simulate experiment as close as possible:
the Zn 1s electron will be excited (dipole rule) into Zn-4p electrons. 
The electronic structure of ZnO has mainly Zn-s and p character at the 
conduction band minimum, thus when we use method b), we actually add 
this e- into Zn-s+p states, which is "approximately" correct. However, 
since the Zn-4sp states are very delocalized states with little weight 
inside the Zn-sphere, I don't think it matters too much when you put the 
charge into the background.
An opposite example would be eg. CeO2, which has very localized Ce-4f 
states just above EF. When simulating O-K edges, it is NOT a good idea 
to add the e- into the valence, because it will go into LOCALIZED Ce-4f 
states and not contribute significantly to screen the core-hole on 
oxygen. The method b) would be better in this case. Of course, for Ce-M 
edges obviously method a) should be much better.

Hope this clarifies the unclear discussion on the mailing list.

Peter Blaha

---
Subject: Re: [Wien] QTL-B error for Zn K-edge ELNES
From: Paul Fons 
Date: 08/27/2014 06:37 AM
To: A Mailing list for WIEN2k users 
Hi Kevin,
     Are you sure you are correct for using "-1" in case.inm.  I can 
reproduce the example from the Wien2K course (MgO supercell) just fine 
when I use a "+1" in case.inm.  The documentation states that "1" adds 
another electron.  From what I understand this is to compensate for the 
electron that is removed when a core hole is generated by changing the 
occupancy in case.inc.  For the case of MgO.inc

  1 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2               ( N,KAPPA,OCCUP)
  1 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2               ( N,KAPPA,OCCUP)
  1 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2               ( N,KAPPA,OCCUP)
  1 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2               ( N,KAPPA,OCCUP)
  1 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2               ( N,KAPPA,OCCUP)
  0


  I changed the second line to 1,-1,1 to make a core hole.  I then 
compensated for the missing charge with case.inm to add a +1 background 
charge via

MSR1  1.0   YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)
0.20            mixing FACTOR for BROYD/PRATT scheme
1.00  1.00      PW and CLM-scaling factors
  8         idum, HISTORY

After this, I run a SCF calculation.  When it is done, I then remove the 
charge from case.inm and carry out a XSPEC calculation.  This is what I 
learned in the Wien2K course a couple of years ago when the developers 
had a seminar here in Japan.  As I mentioned, the above procedure 
reproduces the MgO core hole present plot in the exercise notes.  I 
would be very much interested in hearing if I am doing something incorrect.

Cheers,
Paul




-- 

                                       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    WWW: 
http://info.tuwien.ac.at/theochem/
--
___
Wien mai

Re: [Wien] QTL-B error for Zn K-edge ELNES

[Hajar Nejati]

Dear McDermott
Thanks for your help.
As there is in the page 122 of the latest version of wien2k user's guide, for 
core hole approximation, I set -1.0 in the case.inm because I have not 
neutralized the bulk of the ZnO by additional valence electron. are you sure 
about you comment? can you explain it?

As you recommended, I use the super cell for Zn K ELNES.




 From: McDermott Eamon John Gordon 
To: "wien@zeus.theochem.tuwien.ac.at"  
Sent: Tuesday, August 26, 2014 4:21 AM
Subject: Re: [Wien] QTL-B error for Zn K-edge ELNES
 

You should use an "extra electron charge" of 1.0 in case.inm when
removing a core electron, not -1.0 as you have. Currently you are
effectively removing two electrons from the system (the core and a
background charge).

I would also recommend using a supercell when doing a core hole
calculation. I have had experience in the past with QTL-B errors when a
core hole is not sufficiently isolated.

Regards,

-- 
Eamon McDermott, M.Sc.
Institute of Materials Chemistry, TU Wien
eamon.mcderm...@tuwien.ac.at
Office: +43 (1) 58801-165304
Scheduling: http://doodle.com/eamon.mcdermott



On Tue, 2014-08-26 at 04:12 -0700, Hajar Nejati wrote:
> Dear Dr. Jorissen
> I attached zno.strcuct, zno.in1c, zno.in2c, zno.inc and zno.inm for
> corehole in the unit-cell.
> Can you cheak my input files and help what is wrong?
> Thank you for your help
> 
> 
> 
> __
> From: Kevin Jorissen 
> To: A Mailing list for WIEN2k users  
> Sent: Tuesday, August 26, 2014 1:20 AM
> Subject: Re: [Wien] QTL-B error for Zn K-edge ELNES
> 
> 
> In recent versions of WIEN such a large version of QTL-B almost always
> indicates an error in the input files.  Case.struct is likely fine
> since the ground-state calculation works fine.  There may be a problem
> with the core hole?  Are you sure that case.struct, case.inc, and
> case.in2(c) match?  
> 
> 
> Cheers,
> 
> 
> 
> 
> Kevin Jorissen
> 
> 
> 
> 
> On Mon, Aug 25, 2014 at 6:20 AM, Hajar Nejati
>  wrote:
>        
>        
>        
>        
>        
>        
>         Dear wien2k users and developers
>        
>        
>         I want to calculate Zn K-edge ELNES of the bulk wurtzite ZnO.
>         For calculating the ELNES of bulk without core-hole
>         approximation, I have no problem. The scf run succesfully as
>         well as ELNES.
>         for core-hole, I set in the structure:
>        
>        
>         spacegroup=156 (P3m1)
>         Zn1 1/3 2/3 0 RMT=2.2
>         Zn 2/3 1/3 0.5 RMT=2.2
>         O 1/3 2/3 0.383 RMT=1.3
>         O 2/3 1/3 0.883 RMT=1.3
>         ---
>         I labled one of the Zn atoms to 1, for core-hole calc.
>         spacegroup changes from 186(p63mc) to 156 (p3m1)
>         ---
>        
>        
>         When I want to use corehole approximation (for Zn 1s ELNES) in
>         the bulk of wurtzite ZnO, the L2main - QTL-B Error appears.
>         All recommendations about the solve of this error listed in
>         mailing list and FAQ could not solve this error in my case!!!
>         such as reducing the mixing factor, removing the local orbital
>         in zno.in1c, or using the switch -in1new.
>        
>        
>         I listed zno.scf2 and zno.scf1 in below:
>        
>        
>         zno.scf2:
>         
>        
>        
>         QTL-B VALUE .EQ. 62.71953 in Band of energy -0.42747 ATOM= 1
>         L= 0
>         Check for ghostbands or EIGENVALUES BELOW XX messages
>         Adjust your Energy-parameters for this ATOM and L (or use
>         -in1new switch), check RMTs !!!
>        
>        
>        
>        
>         :WARN : QTL-B value eq. 62.72 in Band of energy -0.42747 ATOM=
>         1 L= 0
>         :WARN : You should change the E-parameter for this atom and
>         L-value in cas
>        
>        
>         
>        
>        
>         zno.scf1
>         
>        
>        
>        
>        
>         ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Zn1 
>         :e__0001: OVERALL ENERGY PARAMETER IS 0.9383
>         OVERALL BASIS SET ON ATOM IS LAPW
>         :E2_0001: E( 2)= 0.9383 E(BOTTOM)= 0.405 E(TOP)= -200.000 1 -1
>         113
>         APW+lo
>         :E0_0001: E( 0)= 0.9383
>         APW+lo
>        
>        
>         ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Zn 
>         :e__0002: OVERALL ENERGY PARAMETER IS 0.9383
>         OVERALL BAS

Re: [Wien] QTL-B error for Zn K-edge ELNES

[Hajar Nejati]

Dear Dr. Jorissen
I attached zno.strcuct, zno.in1c, zno.in2c, zno.inc and zno.inm for corehole in 
the unit-cell.
Can you cheak my input files and help what is wrong?
Thank you for your help



 From: Kevin Jorissen 
To: A Mailing list for WIEN2k users  
Sent: Tuesday, August 26, 2014 1:20 AM
Subject: Re: [Wien] QTL-B error for Zn K-edge ELNES
 


In recent versions of WIEN such a large version of QTL-B almost always 
indicates an error in the input files.  Case.struct is likely fine since the 
ground-state calculation works fine.  There may be a problem with the core 
hole?  Are you sure that case.struct, case.inc, and case.in2(c) match?  

Cheers,


Kevin Jorissen




On Mon, Aug 25, 2014 at 6:20 AM, Hajar Nejati  
wrote:


>
>
>
>
>Dear
wien2k users and developers
>
>
>I
want to calculate Zn K-edge ELNES of the bulk wurtzite ZnO. For
calculating the ELNES of bulk without core-hole approximation, I have
no problem. The scf run succesfully as well as ELNES.
>for
core-hole, I set in the structure:
>
>
>spacegroup=156
(P3m1)
>Zn1
1/3 2/3 0   RMT=2.2
>Zn 2/3 1/3 0.5 RMT=2.2
>O 1/3 2/3 0.383RMT=1.3
>O 2/3 1/3 0.883RMT=1.3
>---
>I
labled one of the Zn atoms to 1, for core-hole calc. spacegroup
changes from 186(p63mc) to 156 (p3m1)
>---
>
>
>When
I want to use corehole approximation (for Zn 1s ELNES) in the bulk of
wurtzite ZnO, the L2main - QTL-B Error appears. All recommendations
about the solve of this error listed in mailing list and FAQ could
not solve this error in my case!!! such as reducing the mixing
factor, removing the local orbital in zno.in1c, or using the switch
-in1new.
>
>
>I
listed zno.scf2 and zno.scf1 in below:
>
>
>zno.scf2:
>
>
>
>QTL-B
VALUE .EQ.   62.71953 in Band of energy  -0.42747  ATOM=1  L=  0
>Check
for ghostbands or EIGENVALUES BELOW XX messages
>Adjust
your Energy-parameters for this ATOM and L (or use -in1new switch),
check RMTs  !!!
>
>
>
>
>:WARN
: QTL-B value eq.  62.72 in Band of energy  -0.42747  ATOM=1  L= 
0
>:WARN
: You should change the E-parameter for this atom and L-value in cas
>
>
>
>
>
>zno.scf1
>
>
>
>
>
>ATOMIC
SPHERE DEPENDENT PARAMETERS FOR ATOM  Zn1  
>:e__0001:
OVERALL ENERGY PARAMETER IS0.9383
>OVERALL
BASIS SET ON ATOM IS LAPW
>:E2_0001:
E( 2)=0.9383   E(BOTTOM)=0.405   E(TOP)= -200.000  1 -1   113
>APW+lo
>:E0_0001:
E( 0)=0.9383
>APW+lo
>
>
>ATOMIC
SPHERE DEPENDENT PARAMETERS FOR ATOM  Zn  
>:e__0002:
OVERALL ENERGY PARAMETER IS0.9383
>OVERALL
BASIS SET ON ATOM IS LAPW
>:E2_0002:
E( 2)=0.0971   E(BOTTOM)=0.012   E(TOP)=0.182  0  0   189
>APW+lo
>:E0_0002:
E( 0)=0.9383
>APW+lo
>
>
>ATOMIC
SPHERE DEPENDENT PARAMETERS FOR ATOM  O  
>:e__0003:
OVERALL ENERGY PARAMETER IS0.9383
>OVERALL
BASIS SET ON ATOM IS LAPW
>:E0_0003:
E( 0)=   -1.4600   E(BOTTOM)=   -3.138   E(TOP)= -200.000  1 -1   285
>APW+lo
>:E0_0003:
E( 0)=0.9383
>LOCAL
ORBITAL
>:E1_0003:
E( 1)=0.9383
>APW+lo
>...and
so on
>
>
>
>
>
>by
attention to the WIEN2k-FAQ: QTL-B page, seems that error is
concerned to the Zn 1s orbital (Atom 1  L 0) that I want to calculate
its ELNES!!
>
>
>Please
help me for this error
>Thanks
>
>
>
>
>___
>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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zno.struct
Description: Binary data


zno.in1c
Description: Binary data


zno.in2c
Description: Binary data


zno.inc
Description: Binary data


zno.inm
Description: Binary data
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[Wien] QTL-B error for Zn K-edge ELNES

[Hajar Nejati]

 

Dear
wien2k users and developers

I
want to calculate Zn K-edge ELNES of the bulk wurtzite ZnO. For
calculating the ELNES of bulk without core-hole approximation, I have
no problem. The scf run succesfully as well as ELNES.
for
core-hole, I set in the structure:

spacegroup=156
(P3m1)
Zn1
1/3 2/3 0   RMT=2.2
Zn 2/3 1/3 0.5 RMT=2.2
O 1/3 2/3 0.383RMT=1.3
O 2/3 1/3 0.883RMT=1.3
---
I
labled one of the Zn atoms to 1, for core-hole calc. spacegroup
changes from 186(p63mc) to 156 (p3m1)
---

When
I want to use corehole approximation (for Zn 1s ELNES) in the bulk of
wurtzite ZnO, the L2main - QTL-B Error appears. All recommendations
about the solve of this error listed in mailing list and FAQ could
not solve this error in my case!!! such as reducing the mixing
factor, removing the local orbital in zno.in1c, or using the switch
-in1new.

I
listed zno.scf2 and zno.scf1 in below:

zno.scf2:


QTL-B
VALUE .EQ.   62.71953 in Band of energy  -0.42747  ATOM=1  L=  0
Check
for ghostbands or EIGENVALUES BELOW XX messages
Adjust
your Energy-parameters for this ATOM and L (or use -in1new switch),
check RMTs  !!!


:WARN
: QTL-B value eq.  62.72 in Band of energy  -0.42747  ATOM=1  L= 
0
:WARN
: You should change the E-parameter for this atom and L-value in cas



zno.scf1



ATOMIC
SPHERE DEPENDENT PARAMETERS FOR ATOM  Zn1  
:e__0001:
OVERALL ENERGY PARAMETER IS0.9383
OVERALL
BASIS SET ON ATOM IS LAPW
:E2_0001:
E( 2)=0.9383   E(BOTTOM)=0.405   E(TOP)= -200.000  1 -1   113
APW+lo
:E0_0001:
E( 0)=0.9383
APW+lo

ATOMIC
SPHERE DEPENDENT PARAMETERS FOR ATOM  Zn  
:e__0002:
OVERALL ENERGY PARAMETER IS0.9383
OVERALL
BASIS SET ON ATOM IS LAPW
:E2_0002:
E( 2)=0.0971   E(BOTTOM)=0.012   E(TOP)=0.182  0  0   189
APW+lo
:E0_0002:
E( 0)=0.9383
APW+lo

ATOMIC
SPHERE DEPENDENT PARAMETERS FOR ATOM  O  
:e__0003:
OVERALL ENERGY PARAMETER IS0.9383
OVERALL
BASIS SET ON ATOM IS LAPW
:E0_0003:
E( 0)=   -1.4600   E(BOTTOM)=   -3.138   E(TOP)= -200.000  1 -1   285
APW+lo
:E0_0003:
E( 0)=0.9383
LOCAL
ORBITAL
:E1_0003:
E( 1)=0.9383
APW+lo
...and
so on



by
attention to the WIEN2k-FAQ: QTL-B page, seems that error is
concerned to the Zn 1s orbital (Atom 1  L 0) that I want to calculate
its ELNES!!

Please
help me for this error
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Re: [Wien] decomposing the ELNES or (DOS)

[Hajar Nejati]

Dear Dr. Blaha 
thank you for your replying

I study the wien user's guide and QTL-technical report in its documents.
For defining an oriented coordinate system in case.inq, there are some limited 
choices. For example, one can rotate z axis to one of the a, b or c lattice 
vectors (also for x). In my case that there are some planar organic molecules 
orientated with respect to the x, y or z axes about 20 , 61 and 18.5 degree, 
respectively, the rotating z or x axes to be parallel with in-plane or normal 
to molecular plane is not possible (attached figure) in case.inq. 

Can you help me for this case? how can I get pi (normal to molecular plane) and 
sigma (in-plane) DOS and ELNES decomposition, cerrectly?

I will be thankful to you for any help.
Nejati



 From: Peter Blaha 
To: A Mailing list for WIEN2k users  
Sent: Monday, August 4, 2014 10:51 AM
Subject: Re: [Wien] decomposing the ELNES or (DOS)
 

Use     x qtl

Check the UG. You can define an arbitrarely oriented coordinate system 
for each atom, so can specify in-plane and out-of-plane direction and 
corresponding decomposition.
-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671


I have a problem for decomposing the ELNES (and DOS) in the crystal 
structures in monoclinic structure. This problem become more seriously 
when crystals contain some planar molecule with the different 
orientations with respect to the each other and to the lattice vectors.
I'm studying about the ELNES of an organic molecular crystal, nemely 
"Anthracene, with WIEN2k code. Anthracene unit cell contains two 
anhracene molecules (consisting of three fused benzene rings,  in a 
linear geometry) placed in a herringbone arrangement the xy plane (shown 
in the attahed figure) which are then stacked along z direction. It is 
crystallized in a monoclinic structure with the P21/a symmetry. Lattice 
parameters are

                                         a (angstrom)     b 
       c             beta (angle between a and c)
8.40
    
6.049
    
11.156
    
124˚.62΄

I have attached its structure file for you, in two view (in the z 
direction and in the xy-plane). I calculated its ELNES with a 2*2*2 
super-cell, with core hole approximation. I want to analysis the 
p21a.sdlm (attached here) file for ELNES decomposition to its ( l' , m' 
) components ( pi and sigma structures), but I have confused. Because 
the plane of the each molecule  is not normal to the a, b or c 
directions of the unit cell. Therefore, I cannot correctly determine pi 
components (that should be normal to the hydrocarbon plane) It is; also 
for sigma component . My mean is: the l'=1 , m'=0 in the case.sdlm 
cannot be attributed to the pi component and so on, Yes?? This question 
exists for DOS decomposition, too. Can anyone help me about the correct 
ELNES and DOS decomposition?

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Re: [Wien] insufficient virtual memory

[Hajar Nejati]

dearOleg
I mention the points that I think can be benefit to solve my problem:


1. The origin cell has these lattice constant: a=b=2.53 and c=15.0 Angstrom.
2. 4×4×2 refer to the dimensions of supercell while the k-mesh is 24 k-points 
in irreducible Brillouin zone (9×9×2).
3. I run lapw1 -nmat_only then I saw 14136 in case.nmat_only file (that is 
greater than 1). So I had to increase NMATMAX to 2 and compile wien2k 
again and rerun the scf calculation with lower RKMAX (=2).

Is there any suggestion except considering a parallel MPI version? (I use 
.machines file to do parallel calculation)
Thanks a lot, again.
Best Regards
Hajar





 From: Oleg Rubel 
To: wien@zeus.theochem.tuwien.ac.at 
Sent: Monday, June 10, 2013 1:17 PM
Subject: Re: [Wien] insufficient virtual memory
 

Dear Hajar,

> I was trying to do a supercell calculation (hydrogenated graphenewith 64
> atoms) within 4×4×2.

It is unlikely to run such a job on a single processor. You need to consider a 
parallel MPI version (see Sec. 5.5 of the UG).

Does 4×4×2 refer to the k-mesh? If yes, this is too dense. Most likely you can 
go with a single k-point.

> When I run scf, this message appears:
> Lapw0 end
> severe (41): insufficient virtual memory
> lapw1c unknown
> lapw1c unknown
> lapw1c unknown
> (To be sure, I have searched all the previous emails on this topic, but
> failed to solve my problem.)
> I know that RKMAX should be small and NMATMAX large (I increase NMATMAX
> from 1 to 2 and NUME to 1500). The scf runs without error
> massage when I decrease RKMAX to 2, but the total energy NOT converge
> (when I set RMT of H atoms to 0.6, the error remains).

The purpose of NMATMAX is to prevent the calculation from crashing when the 
matrix size increases. Wien2k does it by lowering the effective RKmax, which 
you can find in the *scf file. However, changing NMATMAX is not a solution for 
this problem.

I would also suggest to reduce the disparity between RMTs as much as you can.

I hope this will help.


Best regards
Oleg
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[Wien] insufficient virtual memory

[Hajar Nejati]

Dear Dr.Blaha and wien2k users

I was trying to do a supercell calculation (hydrogenated
graphenewith 64 atoms)
within 4×4×2. 
When I run scf, this message
appears: 
Lapw0
end
severe
(41): insufficient virtual memory
lapw1c unknown
lapw1c unknown
lapw1c unknown
(To be sure, I have searched all the previous
emails on this topic, but failed to solve my problem.)
 
I know that RKMAX should be small
and NMATMAX large (I increase NMATMAX from 1 to 2 and NUME to 1500). The
scf runs without error massage when I decrease RKMAX to 2, but the total energy 
NOT converge (when
I set RMT of H atoms to 0.6, the error remains).
Please help me.
Thanks a lot
Hajar Nejati___
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[Wien] LOPW error

[Hajar Nejati]

dear dr. Blaha and  wien2k users
I have maked a graphane structure with atom by atom positions in unit cell (for 
core hole approximate).
when I run scf, this error appears:

**  Error in Parallel LAPW1
Error in LAPW1
 'LOPW' - Plane waves exhausted 
Error in LAPW1
 'LOPW' - Plane waves exhausted 

Error in LAPW1
 'LOPW' - Plane waves exhausted 


what is its means? what is wrong?___
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Re: [Wien] ELNES (intensity versus angle)

[Hajar Nejati]

thank you  dear Walid




 From: Walid Hetaba 
To: A Mailing list for WIEN2k users  
Sent: Wednesday, April 24, 2013 7:34 AM
Subject: Re: [Wien] ELNES (intensity versus angle)
 


Dear Hajar,

there are now two ways to deal with this situation:

1) update to the actual version of WIEN2k_12.1. Then you would not
have to deal with things like setting the ISPLIT value to 99.

2) you have to change your struct-file (case.struct) accordingly.
This means, you have to change the value of ISPLIT to 99 manually. I
think, it would be enough when you do this only for the atoms of
interest (i.e. the edge you want to calculate). But it could also be
possible that it is necessary to change all ISPLIT values in the
struct-file to 99.

You can choose the method that best suits your needs.

Best,
Walid




Am 2013-04-24 08:02, schrieb Hajar Nejati:

I set "RELATIVISTIC" key to 1 in case.innes (and "MODUS" key to angle), but 
this error eppears:
>
>isplit needs to be 99 - see error file
>
>that telnes3.error is:
>Orientation resolved calculation selected and DOS has to be
calculated, but ISPLIT is not 99
>
>what is its means?
>
>
>
>
>
>
>
> From: Gavin Abo 
>To: A Mailing list for WIEN2k users  
>Sent: Tuesday, April 23, 2013 1:17 AM
>Subject: Re: [Wien] ELNES (intensity versus angle)
> 
>
>
>I see the same error in Wien2k 12.1, if I set the RELATIVISTIC option in 
>case.innes to 0 or 2.  It seems to work fine when it is set to 1.
>
>The 12.1 userguide says that the default value when
RELATIVISTIC is 'not' given in case.innes is 1. 
However, in $WIENROOT/SRC_telnes3/readinnes.f, it
seems that it might be set to a default of 2 on line
239 with
>
>relatype=2
>
>You could try adding the two lines to your
case.innes file as shown in your email below.
>
>On 4/22/2013 3:46 AM, Hajar Nejati wrote:
>
> 
>>Dear Dr.Blaha and wien2k users
>>I am calculating the ELNES spectrum with TELNES3 program in wien11 for 
>>graphane structure(K C edge) .
>>The case.innes file is:
>>
>> 
>>Graphane C K edge of first atom. 
>>1 (atom) 
>>1, 0 (n, l core) 
>>285  (E-Loss of 1st edge in eV) 
>>300 (energy of the incident electrons in keV) 
>>0.0 45.0 0.05 (minimum energy, energy step, maximum energy) 
>>3.06 1.87 (collection semiangle, convergence semiangle, both in mrad) 
>>5 2 (NR, NT, defining the integration mesh in the detector plane) 
>>0.5 (spectrometer broadening in eV) 
>>MODUS
>>
>>angle    (dscs wrt what?) 
    RELATIVISTIC
>    1
>
>END
>>
>> 
>>I have no problem when using “energy” for MODUS keyword, but when using 
>>“angle” for MODUS keyword in case.innes, this error appears:
>>
>> 
>>forrtl: severe (174): SIGSEGV, segmentation fault occurred 
>>Image PC Routine Line Source 
>>telnes3      004B7727    averagedangularxs  76    
>>averagedangularxspectrum.f 
>>telnes3  00409812     averagedangularsp  24    
>>averagedangularspectrum.f 
>>telnes3      0040C255    calculateangulars         30    
>>calculateangularspectrum.f 
>>telnes3  00414539 MAIN__    119   elnes.f 
>>telnes3      004037DC     Unknown                 Unknown     Unknown 
>>libc.so.6    0036A501ECDD  Unknown                 Unknown   Unknown 
>>telnes3 004036D9 Unknown Unknown Unknown 
>>0.214u 0.051s 0:01.98 13.1% 0+0k 1600+296io 0pf+0w 
>>error: command /softs/wien11/telnes3 telnes3.def failed 
>>
>> 
>>what should I do to get “intensity versus angle” spectrum?
>>thanks
>
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>
>
>
>
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-- 
Dipl.-Ing. Walid Hetaba Vienna University of Technology
University Service Centre for Transmission Electron Microscopy
Wiedner Hauptstr. 8-10 / A-1040 Wien
T: +43 1 58801-45225
F: +43 1 58801-13899 walid.het...@tuwien.ac.at http://www.ustem.tuwien.ac.at/ 
DVR: 0005886
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Re: [Wien] ELNES (intensity versus angle)

[Hajar Nejati]

I set "RELATIVISTIC" key to 1 in case.innes (and "MODUS" key to angle), but 
this error eppears:

isplit needs to be 99 - see error file

that telnes3.error is:
Orientation resolved calculation selected and DOS has to be calculated, but 
ISPLIT is not 99

what is its means?





 From: Gavin Abo 
To: A Mailing list for WIEN2k users  
Sent: Tuesday, April 23, 2013 1:17 AM
Subject: Re: [Wien] ELNES (intensity versus angle)
 


I see the same error in Wien2k 12.1, if I set the RELATIVISTIC option in 
case.innes to 0 or 2.  It seems to work fine when it is set to 1.

The 12.1 userguide says that the default value when RELATIVISTIC
  is 'not' given in case.innes is 1.  However, in
  $WIENROOT/SRC_telnes3/readinnes.f, it seems that it might be set
  to a default of 2 on line 239 with

relatype=2

You could try adding the two lines to your case.innes file as
  shown in your email below.

On 4/22/2013 3:46 AM, Hajar Nejati wrote:

 
>Dear Dr.Blaha and wien2k users
>I am calculating the ELNES spectrum with TELNES3 program in wien11 for 
>graphane structure(K C edge) .
>The case.innes file is:
>
> 
>Graphane C K edge of first atom. 
>1 (atom) 
>1, 0 (n, l core) 
>285  (E-Loss of 1st edge in eV) 
>300 (energy of the incident electrons in keV) 
>0.0 45.0 0.05 (minimum energy, energy step, maximum energy) 
>3.06 1.87 (collection semiangle, convergence semiangle, both in mrad) 
>5 2 (NR, NT, defining the integration mesh in the detector plane) 
>0.5 (spectrometer broadening in eV) 
>MODUS
>
>angle    (dscs wrt what?) 
    RELATIVISTIC
    1

END
>
> 
>I have no problem when using “energy” for MODUS keyword, but when using 
>“angle” for MODUS keyword in case.innes, this error appears:
>
> 
>forrtl: severe (174): SIGSEGV, segmentation fault occurred 
>Image PC Routine Line Source 
>telnes3      004B7727    averagedangularxs  76    
>averagedangularxspectrum.f 
>telnes3  00409812     averagedangularsp  24    
>averagedangularspectrum.f 
>telnes3      0040C255    calculateangulars         30    
>calculateangularspectrum.f 
>telnes3  00414539 MAIN__    119   elnes.f 
>telnes3      004037DC     Unknown                 Unknown     Unknown 
>libc.so.6    0036A501ECDD  Unknown                 Unknown   Unknown 
>telnes3 004036D9 Unknown Unknown Unknown 
>0.214u 0.051s 0:01.98 13.1% 0+0k 1600+296io 0pf+0w 
>error: command /softs/wien11/telnes3 telnes3.def failed 
>
> 
>what should I do to get “intensity versus angle” spectrum?
>thanks

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[Wien] ELNES (intensity versus angle)

[Hajar Nejati]

 
Dear Dr.Blaha and wien2k users
I am calculating the ELNES spectrum
with TELNES3 program in wien11 for graphane structure(K  C edge) .
The case.innes file is:
 
Graphane C K edge of first atom. 
1   (atom) 
1, 0(n, l core) 
285    (E-Loss of 1st edge in
eV) 
300   (energy of the incident electrons
in keV) 
0.0 45.0 0.05(minimum energy,
energy step, maximum energy) 
3.06  1.87   (collection semiangle,
convergence semiangle, both in mrad) 
5 2   (NR, NT, defining the integration
mesh in the detector plane) 
0.5   (spectrometer broadening in eV) 
MODUS

angle    (dscs wrt what?) 
END
 
I have no problem when using “energy”
for MODUS keyword, but when using “angle” for MODUS keyword in
case.innes, this error appears:
 
forrtl: severe (174): SIGSEGV,
segmentation fault occurred 
Image  PC   
RoutineLineSource 
telnes3        004B7727   
averagedangularxs   76    averagedangularxspectrum.f 
telnes3 00409812     
averagedangularsp   24     averagedangularspectrum.f 
telnes3     0040C255    
calculateangulars          30     calculateangularspectrum.f 
telnes3 00414539 
MAIN__   119    elnes.f 
telnes3     004037DC     
Unknown                  Unknown      Unknown 
libc.so.6    0036A501ECDD  
Unknown                 Unknown    Unknown 
telnes3004036D9 
Unknown   Unknown  Unknown 
0.214u 0.051s 0:01.98 13.1% 0+0k
1600+296io 0pf+0w 
error: command   /softs/wien11/telnes3
telnes3.def   failed 
 
what should I do to get “intensity
versus angle” spectrum?
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[Wien] mbj scf error

[Hajar Nejati]

Thank you very much Dr. Blaha
my problem is solved with your guidance.
best wishes for you



 From: Peter Blaha 
To: A Mailing list for WIEN2k users  
Sent: Wednesday, February 27, 2013 9:13 AM
Subject: Re: [Wien] mbj scf error
 
2 possible explanations:

i) the mixing is too large and the scf-cycle diverges. eventually redo 
the whole procedure with an even smaller mixing (0.01)
Monitor :DIS or :PLAN?  it must not get too large.

ii) the value in case.grr gets unphysically. Check the mBJ parameters in 
your scf file (:GRR). If grr (or c) gets too large, use the trick I 
mentioned previously (take graphite grr).

Am 27.02.2013 09:33, schrieb Hajar Nejati:
> dear Dr.Blaha
> I performed your guidance step by step:
> First I did? "restore_lapw" the PBE calculation and run? ONE cycle using
> PBE. Then I switched to mBJ and did one cycle (-i 1). I did NOT get NaNs.
>?  grep :DIS in case.scf :
> :DIS? :? CHARGE DISTANCE? ? ?  ( 0.1919842 for atom? ? 1 spin 1)
> 0.1474900
> :DIS? :? CHARGE DISTANCE? ? ?  ( 0.1769903 for atom? ? 1 spin 1)
> 0.1394753
> Then I changed mixing in case.inm to PRATT? with mixing 0.03 and run mbj
> scf, but SECLR4 - Error appeared after 6 cycles.
> Is there a key point that I didnot consider?! what is necessary to tell
> you for helping me?
> ...
> in cycle 5? ? ETEST: 1.689090695000?  CTEST: .6411202
>?  LAPW0 END
>?  LAPW0 END
>?  LAPW1 END
>?  LAPW1 END
>?  LAPW1 END
>?  LAPW1 END
> LAPW2 - FERMI; weighs written
>?  LAPW2 END
>?  LAPW2 END
>?  LAPW2 END
>?  LAPW2 END
>?  SUMPARA END
>?  SUMPARA END
>?  CORE? END
>?  MIXER END
>?  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 6? ? ETEST: 1.83644205?  CTEST: .7543255
>?  LAPW0 END
>?  LAPW0 END
> SECLR4 - Error
> SECLR4 - Error
> SECLR4 - Error
> SECLR4 - Error
>? ?  stop error
>
> 
> **
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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[Wien] mbj scf error

[Hajar Nejati]

dear Dr.Blaha

I performed your guidance step by step:First I did? "restore_lapw" the PBE 
calculation and run? ONE cycle using PBE. Then I switched to mBJ and did one 
cycle (-i 1). I did NOT get NaNs. 
?grep :DIS in case.scf :
:DIS? :? CHARGE DISTANCE?? ( 0.1919842 for atom??? 1 spin 1)? 0.1474900
:DIS? :? CHARGE DISTANCE?? ( 0.1769903 for atom??? 1 spin 1)? 0.1394753
Then I changed mixing in case.inm to PRATT? with mixing 0.03 and run mbj scf, 
but SECLR4 - Error appeared after 6 cycles.
Is there a key point that I didnot consider?! what is necessary to tell you for 
helping me?
...
in cycle 5??? ETEST: 1.689090695000?? CTEST: .6411202
?LAPW0 END
?LAPW0 END
?LAPW1 END
?LAPW1 END
?LAPW1 END
?LAPW1 END
LAPW2 - FERMI; weighs written
?LAPW2 END
?LAPW2 END
?LAPW2 END
?LAPW2 END
?SUMPARA END
?SUMPARA END
?CORE? END
?MIXER END
?MIXER END
ec cc and fc_conv 0 1 1
in cycle 6??? ETEST: 1.83644205?? CTEST: .7543255
?LAPW0 END
?LAPW0 END
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error
?? stop error




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[Wien] mbj scf error

[Hajar Nejati]

 From: Hajar Nejati 
To: A Mailing list for WIEN2k users  
Sent: Tuesday, February 26, 2013 11:17 AM
Subject: Re: [Wien] mbj scf error
 

dear Dr. Blaha
I do mbj calculations for other case (GeO2) without problem.
there is in the grapphane.output0? NaNs. why? what should I do?
summary of graphane.output0:
?XC-potentials inside spheres (XCPOT1)
?Gauss-Legendre grid of?? 14 x? 27
?? INDEX? V-XC?? FIT DIFFERENCE
?? 1?? NaN?? NaN??? NaN
?? 2?? NaN??
 NaN??? NaN
?? 4?? NaN?? NaN??? NaN
? ...
 378?? NaN?? NaN??? NaN
ATOM?? 1? AT RMT: SIGMA OF V-XC FIT:??? NaN
ATOM?? 1? LARGEST SIGMA AT R(? 2)= 0.000 and MAX DIFF:? 0.0E+00?
 0.0E+00
?Gauss-Legendre grid of?? 14 x? 27
?? INDEX? V-XC?? FIT DIFFERENCE
?? 1?? NaN?? NaN??? NaN
?? 2?? NaN?? NaN??? NaN
?? 
 378?? NaN?? NaN??? NaN
ATOM?? 2? AT RMT: SIGMA OF V-XC FIT:??? NaN
ATOM?? 2? LARGEST SIGMA AT R(? 2)= 0.000 and MAX DIFF:? 0.0E+00? 0.0E+00

?SELECTED FOURIERCOEFF. OF V-XC 
? 0? 0? 0??? NaN??? 0.0E+00 NaN??? 0.0E+00
? 0? 0?
 1??? NaN??? NaN NaN??? NaN
? 0? 0? 2??? NaN??? NaN NaN??? NaN
? 
? 0?
 0191??? NaN??? NaN NaN??? NaN
? v-mean, v0,u0 (NaN,NaN) (NaN,NaN) (552.845591947925,0.000E+000)
?(NaN,0.000E+000)
1
? --
 T O T A L?? E N E R G
 Y
?1. DENSITY-POTENTIAL INTEGRALS (H)
? SPHERE=? 1? C??? ?
? ? ? ? ?? L= 0?? :? NaN SPHERE CHARGE
?? 
??? L= 6?? :? NaN SPHERE CHARGE
??? TOTAL=??? NaN
? ?? ? SPHERE=?
 2? C??? ?

??? L= 0?? :? NaN SPHERE CHARGE
??? .?? ...
??? L= 6?? :? NaN SPHERE CHARGE
??? TOTAL=??? NaN
 SPHERE=? 3? H??? ?

??? L= 0?? :? NaN SPHERE CHARGE
??? L= 1??
 :? NaN SPHERE CHARGE
??? ...
??? L= 6??
 :? NaN SPHERE CHARGE
??? TOTAL=??? NaN
? ? ? ? SPHERE=? 4? H??? ?
? ? ? ? ?? L= 0?? :? NaN SPHERE CHARGE
??? L= 1?? :? NaN SPHERE CHARGE
??? ...
??? L= 6?? :? NaN SPHERE CHARGE
??? TOTAL=??? NaN
 PLANE WAVE
 CONTRIBUTION

??? TOTAL=??? NaN
2. CONSTANT TERMS (H)
? ? ? ? SPHERE? 1?? C?? =??? -8.212096
 SPHERE? 2?? H?? =??? -0.451525
?? 


?? TOTAL VALUE =?? NaN (H)
:DEN? : DENSITY INTEGRAL? =???
 NaN?? (Ry)
?? ELS_POTENTIAL_AT Z=0 and Z=0.5:?? 0.17793? -1.77017
?? ELS_POTENTIAL_AT Y=0 and Y=0.5:?? 0.0?? 0.0
:VZERO:v0,v0c,v0x?? NaN?? 0.17793?? NaN v5,v5c,v5x?? NaN? 
-1.77017?? NaN
:VZERY:v0,v0c,v0x?? NaN?? 0.0?? NaN v5,v5c,v5x?? NaN?? 
0.0?? NaN
:VZERX:v0,v0c,v0x?? NaN?? 0.35728?? NaN v5,v5c,v5x?? NaN? 
-0.11638?? NaN






 From: Peter Blaha 
To: A Mailing list for WIEN2k users  
Sent: Tuesday, February 26, 2013 11:01 AM
Subject: Re: [Wien] mbj scf error
 
Have you tried another (simple) case, like Si,  ?

Do again a PBE calculation until self-consistency. Once there is a 
problem with mBJ, one cannot easily recover since the mBJ potential 
depends on the potential of the previous iteration.

Change mixing in case.inm to PRATT? with mixing 0.03? for about 15 
iterations. Then switch to MSR1.? (I should note, that the newest (net 
yet released) version of mixer seems to handle also mBJ pretty well in 
MSR1).

An if a problem occurs, we need more info. Don't rerun it 5 times. As 
mentioned before, with mBJ this will not work but make things worse. The 
failure in lapw1 is usually only a follow up problem with roots 
somewhere before.

Check case.output0. Are there NaNs ?


Am 26.02.2013 07:43, schrieb Hajar Nejati:
> hi dear ali
> I use wien12.
> I could not solve my problem? up to now.
> can you help me,
 please?
>
>
> 
> *From:* ali ghafari 
> *To:* A Mailing list for WIEN2k users 
> *Sent:* Monday, February 25, 2013 11:10 PM
> *Subject:* Re: [Wien] mbj scf error
>
> Which version of Wien2k you are using?
>
> Ali
>
> --------
> *From:* Hajar Nejati 
> *To:* A Mailing list for WIEN2k users 
> *Sent:* Monday, February 25, 2013 12:46

[Wien] mbj scf error

[Hajar Nejati]

hi dear ali
I use wien12.
I could not solve my problem? up to now.
can you help me, please?





 From: ali ghafari 
To: A Mailing list for WIEN2k users  
Sent: Monday, February 25, 2013 11:10 PM
Subject: Re: [Wien] mbj scf error
 

Which version of Wien2k you are using?


Ali



 From: Hajar Nejati 
To: A Mailing list for WIEN2k users  
Sent: Monday, February 25, 2013 12:46 PM
Subject: Re: [Wien] mbj scf error
 

Thank you very much dear Gavin.



 From: Gavin Abo 
To: A Mailing list for WIEN2k users  
Sent: Sunday, February 24, 2013 2:52 PM
Subject: Re: [Wien] mbj scf error
 

These old posts might be helpful:

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-March/012700.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-March/012789.html

On 2/24/2013 4:04 AM, Hajar Nejati wrote:

dear hossein
>I calculate scf without parallel calculations, but the error
repeat.
>lapw1.error :
>Error in LAPW1
>?Cholesky INFO =??? 1
>?'SECLR4' - POTRF (Scalapack/LAPACK) failed.
>
>
>
>
>
>
>
> From: hossien rahnama 
>To: A Mailing list for WIEN2k users  
>Sent: Sunday, February 24, 2013 1:28 PM
>Subject: Re: [Wien] mbj scf error
> 
>
>Dear Hajar,
>Please try without parallelcalculations.
>
>
>?
>Dr. H.A.Rahnamaye Aliabad,
>Assistant Professor,
>Department of physics,Hakim Sabzevari University,
>Sabzevar,Iran
>Tel:+98-571-4003155
>Fax:+98-571-4411161
>Academic email:rahnama at sttu.ac.ir
>
>From: Hajar Nejati 
>To: wien2k (for send question)  
>Sent: Sunday, February 24, 2013 1:14 PM
>Subject: [Wien] mbj scf error
>
>
>dear all wien users
>I want to calculate band structure of graphane using mbj method for 
>XC-potential.
>At first, I copy
  case.inm_vresp in
  my directory(to
  graphane.inm_vresp),
  then i edit
  graphane.in0
  (change NR2V to
  R2V) and run
  single cycle.
>
>I run a scf (run_lapw -p -ec 0.0001), after edition of graphane.in0 [option 
>xc(default=13) to 28] and graphane.in0_grr [option xc to 50]. this error 
>appear after one or two cycle and the scf stoped:
LAPW0 END
>?LAPW0 END
>SECLR4 - Error
>SECLR4 - Error
>SECLR4 - Error
>SECLR4 - Error
>SECLR4 - Error
>SECLR4 - Error
>SECLR4 - Error
>SECLR4 - Error
>SECLR4 - Error
>SECLR4 - Error
>
>...
>
>please help me about this error.
>hajar nejati
>
>

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[Wien] mbj scf error

[Hajar Nejati]

Thank you very much dear Gavin.



 From: Gavin Abo 
To: A Mailing list for WIEN2k users  
Sent: Sunday, February 24, 2013 2:52 PM
Subject: Re: [Wien] mbj scf error
 

These old posts might be helpful:

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-March/012700.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-March/012789.html

On 2/24/2013 4:04 AM, Hajar Nejati wrote:

dear hossein
>I calculate scf without parallel calculations, but the error
repeat.
>lapw1.error :
>Error in LAPW1
>?Cholesky INFO =??? 1
>?'SECLR4' - POTRF (Scalapack/LAPACK) failed.
>
>
>
>
>
>
>
> From: hossien rahnama 
>To: A Mailing list for WIEN2k users  
>Sent: Sunday, February 24, 2013 1:28 PM
>Subject: Re: [Wien] mbj scf error
> 
>
>Dear Hajar,
>Please try without parallelcalculations.
>
>
>?
>Dr. H.A.Rahnamaye Aliabad,
>Assistant Professor,
>Department of physics,Hakim Sabzevari University,
>Sabzevar,Iran
>Tel:+98-571-4003155
>Fax:+98-571-4411161
>Academic email:rahnama at sttu.ac.ir
>
>From: Hajar Nejati 
>To: wien2k (for send question)  
>Sent: Sunday, February 24, 2013 1:14 PM
>Subject: [Wien] mbj scf error
>
>
>dear all wien users
>I want to calculate band structure of graphane using mbj method for 
>XC-potential.
>At first, I copy
  case.inm_vresp in
  my directory(to
  graphane.inm_vresp),
  then i edit
  graphane.in0
  (change NR2V to
  R2V) and run
  single cycle.
>
>I run a scf (run_lapw -p -ec 0.0001), after edition of graphane.in0 [option 
>xc(default=13) to 28] and graphane.in0_grr [option xc to 50]. this error 
>appear after one or two cycle and the scf stoped:
LAPW0 END
>?LAPW0 END
>SECLR4 - Error
>SECLR4 - Error
>SECLR4 - Error
>SECLR4 - Error
>SECLR4 - Error
>SECLR4 - Error
>SECLR4 - Error
>SECLR4 - Error
>SECLR4 - Error
>SECLR4 - Error
>
>...
>
>please help me about this error.
>hajar nejati
>
>

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[Wien] mbj scf error

[Hajar Nejati]

dear hossein
I calculate scf without parallel calculations, but the error repeat.
lapw1.error
:
Error in LAPW1
?Cholesky INFO =??? 1
?'SECLR4' - POTRF (Scalapack/LAPACK) failed.





 From: hossien rahnama 
To: A Mailing list for WIEN2k users  
Sent: Sunday, February 24, 2013 1:28 PM
Subject: Re: [Wien] mbj scf error
 

Dear Hajar,
Please try without parallelcalculations.

?
Dr. H.A.Rahnamaye Aliabad,
Assistant Professor,
Department of physics,Hakim Sabzevari University,
Sabzevar,Iran
Tel:+98-571-4003155
Fax:+98-571-4411161
Academic email:rahnama at sttu.ac.ir

From: Hajar Nejati 
To: wien2k (for send question)  
Sent: Sunday, February 24, 2013 1:14 PM
Subject: [Wien] mbj scf error


dear all wien users
I want to calculate band structure of graphane using mbj method for 
XC-potential.
At first, I copy case.inm_vresp in my directory(to graphane.inm_vresp), then i 
edit graphane.in0 (change NR2V to R2V) and run single cycle.

I run a scf (run_lapw -p -ec 0.0001), after edition of graphane.in0 [option 
xc(default=13) to 28] and graphane.in0_grr [option xc to 50]. this error appear 
after one or two cycle and the scf stoped:LAPW0 END
?LAPW0 END
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error

...

please help me about this error.
hajar nejati

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[Wien] mbj scf error

[Hajar Nejati]

dear Hossein
The calculations of graphane (parameter c=15 angstrom, Gmax=20) is very time 
serving. Is this error for parallel calculations?
Is? there other way?





 From: hossien rahnama 
To: A Mailing list for WIEN2k users  
Sent: Sunday, February 24, 2013 1:28 PM
Subject: Re: [Wien] mbj scf error
 

Dear Hajar,
Please try without parallelcalculations.

?
Dr. H.A.Rahnamaye Aliabad,
Assistant Professor,
Department of physics,Hakim Sabzevari University,
Sabzevar,Iran
Tel:+98-571-4003155
Fax:+98-571-4411161
Academic email:rahnama at sttu.ac.ir

From: Hajar Nejati 
To: wien2k (for send question)  
Sent: Sunday, February 24, 2013 1:14 PM
Subject: [Wien] mbj scf error


dear all wien users
I want to calculate band structure of graphane using mbj method for 
XC-potential.
At first, I copy case.inm_vresp in my directory(to graphane.inm_vresp), then i 
edit graphane.in0 (change NR2V to R2V) and run single cycle.

I run a scf (run_lapw -p -ec 0.0001), after edition of graphane.in0 [option 
xc(default=13) to 28] and graphane.in0_grr [option xc to 50]. this error appear 
after one or two cycle and the scf stoped:LAPW0 END
?LAPW0 END
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error

...

please help me about this error.
hajar nejati

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[Wien] mbj scf error

[Hajar Nejati]

dear all wien users
I want to calculate band structure of graphane using mbj method for 
XC-potential.
At first, I copy case.inm_vresp in my directory(to graphane.inm_vresp), then i 
edit graphane.in0 (change NR2V to R2V) and run single cycle.

I run a scf (run_lapw -p -ec 0.0001), after edition of graphane.in0 [option 
xc(default=13) to 28] and graphane.in0_grr [option xc to 50]. this error appear 
after one or two cycle and the scf stoped:LAPW0 END
?LAPW0 END
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error

...

please help me about this error.
hajar nejati

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[Wien] mbj scf

[Hajar Nejati]

dear all wien users
I want to calculate band structure of graphane using mbj method for 
XC-potential.
At first, I copy case.inm_vresp in my directory(to graphane.inm_vresp), then i 
edit graphane.in0 (change NR2V to R2V) and run single cycle.

I run a scf (run_lapw -p -ec 0.0001), after edition of graphane.in0 [option 
xc(default=13) to 28] and graphane.in0_grr [option xc to 50]. this error appear 
after one or two cycle and the scf stoped:
lapw0
lapw0
SECR4-error

SECR4-error
SECR4-error
SECR4-error
SECR4-error
...

please help me about this error.
hajar nejati
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[Wien] wien2k hi

[Hajar Nejati]

check it out http://bit.ly/Vplaoz

Hajar
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[Wien] [SPAM] Re: question

[Hajar Nejati]

Thank you again Stefaan.
In the scf calculation of TiC, the amount of force in case.scf is 44.28 
(mRid/a.u). Is its means that the TiC structure is under pressure?? what should 
I?do for give the force bellow 5 (mRyd/a.u)?

--- On Sat, 1/19/13, Stefaan Cottenier  wrote:


From: Stefaan Cottenier 
Subject: Re: [Wien] [SPAM] Re: question
To: "A Mailing list for WIEN2k users" 
List-Post: wien@zeus.theochem.tuwien.ac.at
Date: Saturday, January 19, 2013, 6:23 AM



> How much should be the amount of force for optimized structure? in my
> example, the force is 44.28 (mili Rydberg/ bohr) for TiC structure.
> what is the acceptable amount of force for the relaxed structure? Is it
> 5 miliRydberg/bohr?

It depends on what you're interested in. For phonon calculations, forces should 
be better than 1 mRy/au. For the E(V)-curve, 5 mRy/au is often sufficient.

In general: inspect how your property of interest (:ENE, :EFG, ...) depends on 
the forces.

Stefaan

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[Wien] question

[Hajar Nejati]

thank you?Stefaan.
How much should be the amount of force for optimized structure? in my example, 
the force is 44.28 (mili Rydberg/ bohr) for TiC structure. what?is 
the?acceptable amount of force for the relaxed structure? Is it 5 
miliRydberg/bohr?
 


 From: Stefaan Cottenier 
To: A Mailing list for WIEN2k users  
Sent: Tuesday, January 15, 2013 5:20 AM
Subject: Re: [Wien] question
  


The same vector (force) with length 44.278 (in your example) has 
different coordinates, depending on the axes system you use to express 
these coordinates.

For :FOR, the first number is the length of the vector, the following 
three numbers are the coordinates. For FCA and FGL, only the coordinates 
are given.

Check that sqrt( 31.3^2 + 31.3^ + 0^2) = 44.28.

Stefaan



On 15/01/2013 14:09, Hajar Nejati wrote:
> Hi, WIEN2K developers and users
> what is the different between FOR (total force), FCA(total force with
> respect to global cartesian coordinate) and FGL(total force with respect
> to global coordinate system ) in the scf-file?
>?  why the amount of partial FOR, FCA and FGL in case.scf? for one
> compound are not equal??
>
> the end of case.scf is:
>
> TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
> :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces
> :FOR002: 2.ATOM44.278 0.000 0.000 -44.278 partial forces
>
> TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
> :FCA001: 1.ATOM? ? 0.000? ? 0.000?  0.000? ?  partial forces
> :FCA002: 2.ATOM -31.309 -31.309? 0.000?  partial forces
>
> TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
> :FGL001: 1.ATOM?  0.0 0.0 0.0 partial forces
> :FGL002: 2.ATOM? -31.309274057?  -31.309274057 0.0 partial forces
>
>
>
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[Wien] question

[Hajar Nejati]

Hi, WIEN2K developers and users

what is the different between FOR (total force), FCA(total force with respect 
to global cartesian coordinate) and FGL(total force with respect to global 
coordinate system ) in the scf-file?
?why the amount of partial FOR, FCA and FGL in case.scf ?for one compound are 
not equal??

the end of case.scf is:


TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
:FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces
:FOR002: 2.ATOM44.278 0.000 0.000 -44.278 partial forces

TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
:FCA001: 1.ATOM ? ?0.000 ? ?0.000 ? 0.000 ? ? partial forces
:FCA002: 2.ATOM ?-31.309 -31.309 ?0.000 ? partial forces

TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
:FGL001: 1.ATOM ? 0.0 0.0 0.0 partial forces
:FGL002: 2.ATOM ? ?-31.309274057 ? -31.309274057 0.0 partial forces
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[Wien] (no subject)

[Hajar Nejati]

dear wien users
I am sorry how this has happened in my yahoo mail to wien mailing list. I have 
not done nothing with this but you had been disturbed.
There is a new virus in web which send unmoral?e-mail from users to others. I 
seek apology for? disturbances.
Hajar Nejati
Iran
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[Wien] hahahaha Really it's all over face bok!

[Hajar Nejati]

LOL whaat weree u doing in thiis videeooo?  http://ow.ly/acyy1?videoid=9254614 

preetty eeembaasing... it's all over facebook. 
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[Wien] (no subject)

[Hajar Nejati]

Hi.
Reduce mixing factor to this error.




 From: Mouna Mesbahi 
To: "wien at zeus.theochem.tuwien.ac.at"  
Sent: Monday, January 9, 2012 12:38 PM
Subject: [Wien] (no subject)
 

Hello ; I am running wien version?11 on a machine of type?dell N5010?, fortran 
compiler?pgf and math libraries gcc. I'm working on a spinel structure 
CuCrZrSe4 I solved the problem of R0 and RMT but now?I have a problem with it 
lapwup1as follows:
Error in LAPW1
? SELECT - no energy limits found for L = 0
? SELECT - E-bottom-top E -200.0 -200.0
and scfup1 file is as follows:
 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu1
: e__0001: OVERALL ENERGY PARAMETER IS 1.1000
?? OVERALL BASIS IS SET ON ATOM Lapwai
: E1_0001: E (1) = 1.1000
? APW + lo
: E1_0001: E (1) = -4.1555 E (BOTTOM) = 7109 E (TOP) = 1202
? LOCAL ORBITAL
So please how to solve this problem and thank you in advance
cordially mouna Mesbahi



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