Re: [Wien] Need help in knowing the way for controlling the strength of SOC in calculations.

[Peter Blaha]

No, there is no way to reduce the SO effect by an input parameter.

Of course you can modify SRC_lapwso and recompile.
The speed of light is defined in modules.F, where it is set as a parameter.

modules.F:  REAL*8,PARAMETER  :: CLIGHT=137.0359895D0

You can change it there and recompile.
Obviously, it is also a trivial change to remove the PARAMETER property 
from CLIGHT and with an additional input parameter you can change the 
effective CLIGHT.


PS: For compounds with different elements you can do further analysis by 
switching off SO interaction selectively for one/some atoms.


Am 21.06.2022 um 17:14 schrieb VIVEK PANDEY:

Sir,
       I am Vivek Pandey, a Ph.D. student. I am running wien version 
WIEN2k_21.1 on a HPC cluster with operating system CentOS Linux 7 
(Core). The Fortran compiler being used is GNU Fortran (GCC) 4.8.5 
20150623 (Red Hat 4.8.5-44).
       I want to study the effect of the strength of spin-orbit coupling 
(SOC) on the band-touching points (nodes) in semimetals. For this, I 
need to control the strength of SOC being used in the calculations of 
the ground state of any material. As per my knowledge, there is no 
standard procedure provided in the WIEN2k package to carry out this 
task. Furthermore, one way, which I can suggest, to carry out this task 
is to control the magnitude of speed of light (c) being used in the 
calculations. But I don't know the file to which I need to do this 
modification.
        Thus, I am requesting you through this mail to let me know if 
there is any standard procedure already provided in the WIEN2k package. 
If not, then kindly guide me how to carry this out either by the above 
mentioned procedure or through any other way.


Looking for your kind response.

Yours sincerely
Vivek Pandey
Integrated Ph.D. (Physics)
Indian Institute Of Technology, Mandi
Himachal Pradesh, India.
Pin Code: 175005

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[Wien] Need help in knowing the way for controlling the strength of SOC in calculations.

[VIVEK PANDEY]

Sir,
  I am Vivek Pandey, a Ph.D. student. I am running wien version
WIEN2k_21.1 on a HPC cluster with operating system CentOS Linux 7 (Core).
The Fortran compiler being used is GNU Fortran (GCC) 4.8.5 20150623 (Red
Hat 4.8.5-44).
  I want to study the effect of the strength of spin-orbit coupling
(SOC) on the band-touching points (nodes) in semimetals. For this, I need
to control the strength of SOC being used in the calculations of the ground
state of any material. As per my knowledge, there is no standard procedure
provided in the WIEN2k package to carry out this task. Furthermore, one
way, which I can suggest, to carry out this task is to control the
magnitude of speed of light (c) being used in the calculations. But I don't
know the file to which I need to do this modification.
   Thus, I am requesting you through this mail to let me know if there
is any standard procedure already provided in the WIEN2k package. If not,
then kindly guide me how to carry this out either by the above mentioned
procedure or through any other way.

Looking for your kind response.

Yours sincerely
Vivek Pandey
Integrated Ph.D. (Physics)
Indian Institute Of Technology, Mandi
Himachal Pradesh, India.
Pin Code: 175005
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Re: [Wien] Need help for purchasing hardware

[Peter Blaha]

At the end, only a benchmark can tell.

These are a bit older processors, but they have the advantage of 4 
memory channels (instead of 2). Since we know that when all cores are 
used, the speed is limited by the memory, it could well be that they are 
faster in these cases (and usually, due to parallelization, this is the 
usual usage of a cpu).
For some reasons, Intel did not come up with newer "X" processors so far 
(maybe they want to sell their more expensive Xeons).


It could be a good choice, however, I'd expect the cpu and the 
motherboard will be a bit more expensive ?


Am 26.09.2021 um 18:20 schrieb SANDEEP ARORA:
Can an X-series processor like i9-10900x or i9-9900x with larger memory 
bandwidth (94 GB/s and 85GB/s
vs 50GB/s for i9-11700k and i7-10700k) but slower RAM DDR42933 make 
faster calculations.


Sandeep Arora

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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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Re: [Wien] Need help for purchasing hardware

[Laurence Marks]

lapw1 benchmarks (autocorrect)

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

On Sun, Sep 26, 2021, 11:39 AM Laurence Marks 
wrote:

> Can you ask your vendor to benchmark the speed, e.g. using the laptop
> benchmarks? That is great most accurate method.
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought" Albert Szent-Györgyi
>
> On Sun, Sep 26, 2021, 11:21 AM SANDEEP ARORA  wrote:
>
>> Can an X-series processor like i9-10900x or i9-9900x with larger memory
>> bandwidth (94 GB/s and 85GB/s
>> vs 50GB/s for i9-11700k and i7-10700k) but slower RAM DDR42933 make
>> faster calculations.
>>
>> Sandeep Arora
>> ___
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>>
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>>
>
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Re: [Wien] Need help for purchasing hardware

[Laurence Marks]

Can you ask your vendor to benchmark the speed, e.g. using the laptop
benchmarks? That is great most accurate method.

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

On Sun, Sep 26, 2021, 11:21 AM SANDEEP ARORA  wrote:

> Can an X-series processor like i9-10900x or i9-9900x with larger memory
> bandwidth (94 GB/s and 85GB/s
> vs 50GB/s for i9-11700k and i7-10700k) but slower RAM DDR42933 make faster
> calculations.
>
> Sandeep Arora
> ___
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>
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[Wien] Need help for purchasing hardware

[SANDEEP ARORA]

Can an X-series processor like i9-10900x or i9-9900x with larger memory
bandwidth (94 GB/s and 85GB/s
vs 50GB/s for i9-11700k and i7-10700k) but slower RAM DDR42933 make faster
calculations.

Sandeep Arora
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Re: [Wien] Need help for purchasing hardware

[Peter Blaha]

I'd go for a 8 core processor of the 11. generation like
I9--11900K  or I7-11700K
which support already the faster DDR4-3200 RAM.

I'd also configure 64 GB RAM and besides the SSD an additional 2TB disk 
(7/24 duty - i.e. made for continous use).


Am 26.09.2021 um 10:12 schrieb SANDEEP ARORA:

Dear wien2k user,
                             we are planning to purchase a system for 
working on monolayer semiconductors consisting of 30 to 50 atoms in 
supercell. We can't afford to purchase a cluster.


can we go for a system with I7-10870h processor Ram 32gb ssd 1tb.
  Any suggestions would be appreciated.
Thank you
Sandeep Kumar
Chaudhary Devi Lal University, Sirsa, India

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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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[Wien] Need help for purchasing hardware

[SANDEEP ARORA]

Dear wien2k user,
we are planning to purchase a system for
working on monolayer semiconductors consisting of 30 to 50 atoms in
supercell. We can't afford to purchase a cluster.

can we go for a system with I7-10870h processor Ram 32gb ssd 1tb.
 Any suggestions would be appreciated.
Thank you
Sandeep Kumar
Chaudhary Devi Lal University, Sirsa, India
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Re: [Wien] Need help to generate unit cell for semiconductor heterostructure

[Lawal Mohammed]

Thanks a lot Prof. Laurence Mark  and Delamora.I will study more and report 
back if there is any problem.
With kind regards.
Lawal 

 

On Monday, April 29, 2019, 1:27:18 AM GMT+8, Laurence Marks 
 wrote:  
 
 To generate such a superstructure you need to work out (aided by experiment) 
the relevant epitaxial relationship between the two, then create the 
appropriate nxm 2D semicoherent interface and extend in the third direction to 
a periodic structure.
This is a complex problem in bicrystallography. If you do not understand the 
terms above, enter "semi coherent interfaces" into Google and start reading!

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else 
has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On Sun, Apr 28, 2019, 17:23 delamora  wrote:

I suppose that you have TiO2 rutile, and ZnO rocksalt, so what do you mean by 
one layer?Also, they have very different unit cell parameters TiO2; 4.57, 4.57, 
2.93, ZnO; 3.81, so how can you put them one on top of the other?

Let me rewrite the question. We want to make a heterostructure of TiO2/ZnO, 
just two layers for now. Your response is highly appreciated.
Kind regards
Lawal



On Sunday, April 28, 2019, 7:01:09 AM GMT+8, delamora  wrote:

 Dear Developers and Users,
I need your help to generate unit cell of a semiconductor structure of two 
layers of different materials. Any hint is highly 
appreciated.Your question is not clear... 
There are many possibilitiesDo you want to put two layers? What materials do 
you want to put? Maybe you put two semiconductors, but together they are not 
semiconductors
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Re: [Wien] Need help to generate unit cell for semiconductor heterostructure

[Laurence Marks]

To generate such a superstructure you need to work out (aided by
experiment) the relevant epitaxial relationship between the two, then
create the appropriate nxm 2D semicoherent interface and extend in the
third direction to a periodic structure.

This is a complex problem in bicrystallography. If you do not understand
the terms above, enter "semi coherent interfaces" into Google and start
reading!

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Sun, Apr 28, 2019, 17:23 delamora  wrote:

> I suppose that you have TiO2 rutile, and ZnO rocksalt, so what do you mean
> by one layer?
> Also, they have very different unit cell parameters TiO2; 4.57, 4.57,
> 2.93, ZnO; 3.81, so how can you put them one on top of the other?
>
> --
> Let me rewrite the question. We want to make a heterostructure of
> TiO2/ZnO, just two layers for now. Your response is highly appreciated.
>
> Kind regards
>
>
> *Lawal *
>
>
> On Sunday, April 28, 2019, 7:01:09 AM GMT+8, delamora 
> wrote:
>
>
>
> Dear Developers and Users,
>
> I need your help to generate unit cell of a semiconductor structure of two
> layers of different materials. Any hint is highly appreciated.
> 
> Your question is not clear... There are many possibilities
> Do you want to put two layers? What materials do you want to put? Maybe
> you put two semiconductors, but together they are not semiconductors
>
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>
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Re: [Wien] Need help to generate unit cell for semiconductor heterostructure

[delamora]

I suppose that you have TiO2 rutile, and ZnO rocksalt, so what do you mean by 
one layer?
Also, they have very different unit cell parameters TiO2; 4.57, 4.57, 2.93, 
ZnO; 3.81, so how can you put them one on top of the other?


Let me rewrite the question. We want to make a heterostructure of TiO2/ZnO, 
just two layers for now. Your response is highly appreciated.

Kind regards

Lawal


On Sunday, April 28, 2019, 7:01:09 AM GMT+8, delamora  wrote:



Dear Developers and Users,

I need your help to generate unit cell of a semiconductor structure of two 
layers of different materials. Any hint is highly appreciated.

Your question is not clear... There are many possibilities
Do you want to put two layers? What materials do you want to put? Maybe you put 
two semiconductors, but together they are not semiconductors

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Re: [Wien] Need help to generate unit cell for semiconductor heterostructure

[Lawal Mohammed]

Thanks a lot Prof. Delamora for your reply.
Let me rewrite the question. We want to make a heterostructure of TiO2/ZnO, 
just two layers for now. Your response is highly appreciated.
Kind regards
Lawal 

 

On Sunday, April 28, 2019, 7:01:09 AM GMT+8, delamora  
wrote:  
 
 #yiv7308072348 P {margin-top:0;margin-bottom:0;} Dear Developers and Users,
I need your help to generate unit cell of a semiconductor structure of two 
layers of different materials. Any hint is highly 
appreciated.Your question is not clear... 
There are many possibilitiesDo you want to put two layers? What materials do 
you want to put? Maybe you put two semiconductors, but together they are not 
semiconductors
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Re: [Wien] Need help to generate unit cell for semiconductor heterostructure

[delamora]

Dear Developers and Users,

I need your help to generate unit cell of a semiconductor structure of two 
layers of different materials. Any hint is highly appreciated.

Your question is not clear... There are many possibilities
Do you want to put two layers? What materials do you want to put? Maybe you put 
two semiconductors, but together they are not semiconductors
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[Wien] Need help to generate unit cell for semiconductor heterostructure

[Lawal Mohammed]

Dear Developers and Users,
I need your help to generate unit cell of a semiconductor structure of two 
layers of different materials. Any hint is highly appreciated.
Thanks a lot for your time.
With kind regards.
Lawal 

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Re: [Wien] Need help to generate C2/c (#15) structure in Wien2K

[Peter Blaha]

cif2struct is most likely ok, but since you did not send cif and struct 
files, nobody can check it.


Yes, for C2/c cif2struct will interchange Y-Z; don't worry. Wien2k 
supports only one of the many equivalent settings.


On 2/26/19 8:15 AM, Enamul Haque wrote:

Dear Dr. Peter Blaha (sir) and experts,

I have tried to import a cif file of experimental structure with space 
group C2/c(#15) by using cif2struct script. This script interchanged Y-Z 
(Beta into gamma) for Monoclinic lattice. I have tried to fixed it my 
manually but initialization was failed. Is it error? The properties 
studied by this way will be wrong?  I have found bandgap ~2.17 eV while 
the experimental gap is 2.38 eV. The band structure calculated by using 
PBE functional in VASP seems to have same features. Please confirm me 
that is this method wrong or right?

Thank you so much for your time.

Sincerely,
Enamul Haque
Mawlana Bhashani Science and Technology University
Tangail, Bangladesh.
Email: ena...@mailaps.org
Cell: +8801831911133

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--

  P.Blaha
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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[Wien] Need help to generate C2/c (#15) structure in Wien2K

[Enamul Haque]

Dear Dr. Peter Blaha (sir) and experts,
I have tried to import a cif file of experimental structure with space group 
C2/c(#15) by using cif2struct script. This script interchanged Y-Z (Beta into 
gamma) for Monoclinic lattice. I have tried to fixed it my manually but 
initialization was failed. Is it error? The properties studied by this way will 
be wrong?  I have found bandgap ~2.17 eV while the experimental gap is 2.38 eV. 
The band structure calculated by using PBE functional in VASP seems to have 
same features. Please confirm me that is this method wrong or right?Thank you 
so much for your time.

Sincerely,
Enamul HaqueMawlana Bhashani Science and Technology UniversityTangail, 
Bangladesh.Email: enamul@mailaps.orgCell: +8801831911133___
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[Wien] Need help for calculating Ueff

[Wien2k User]

Dear Prof. Blaha and Wien2k users,


I want to estimate Ueff for the Mn atom (3d5) using the method
described by Georg
K. H. Madsen and Pavel Novak
For E3d (+ 1 / 2e) (I have no problem) and configuration is;
Up   Dn
.   
3, 2, 4   3, 2, 4
3, -3, 2  3, -3, 1

But for E3d (- 1 / 2e)  I started a calculation with diffrents
configutation but I found different results so which one is right:
UpDn
.
3, 2, 4 3, 2, 2  ===> Ueff=5.51 eV
3, -3, 23, -3, 1

UpDn
.
3, 2, 3 3, 2, 4 ===> Ueff= 4.67 eV
3, -3,13, -3, 1


UpDn
.
3, 2, 4 3, 2, 3 ===> Ueff=5.14 eV
3, -3, 13, -3, 1


the configutation
UpDn
.
3, 2, 4 3, 2, 3
3, -3, 23, -3, 0

stops with an error (devision on zero
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Re: [Wien] Need help to set k-points

[Xavier Rocquefelte]

One of the best approach is to do a SCF calculation for a small number 
of k-points and then increase gradually this number.


Then you plot the total energy as a function of the number of k-points 
and you will choose the smallest number giving rise to a good convergency.


Ideally you should do such calculations as soon as you have a new system 
to insure that your k-point mesh is OK.


I should add that the mesh will also depend on the property you are 
looking for.


Regards

Xavier


Le 01/02/2017 à 12:09, GM RAI a écrit :

Dear Wien2k User,

How can we select number of k-points for best convergence?

Regards

--
Dr. G. Murtaza



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Re: [Wien] Need help to set k-points

[Magdalena Bichler]

The number of k-points depends on your structure. Please have a look at 
the FAQs:

http://susi.theochem.tuwien.ac.at/reg_user/faq/kgen.html


Am 01/02/2017 um 12:09 schrieb GM RAI:

Dear Wien2k User,

How can we select number of k-points for best convergence?

Regards

--
Dr. G. Murtaza



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[Wien] Need help to set k-points

[GM RAI]

Dear Wien2k User,

How can we select number of k-points for best convergence?

Regards

-- 
Dr. G. Murtaza
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Re: [Wien] need help

[Gavin Abo]

With regards to the number of latt-points per k-point (lpfac), which 
defines how dense the interpolated mesh should be [ 
http://arxiv.org/abs/cond-mat/0602203v1 ], you might want to have a look 
at the thesis titled "Grundlagen-Untersuchungen des Seebeck 
Koeffizienten der Clathrate Ba8ZnxGe46-x" by Rene Moser:


http://othes.univie.ac.at/17014/

On a separate note, it's a little late, but my condolences to those that 
knew Dr. Kohn [ https://en.wikipedia.org/wiki/Walter_Kohn ].


On 4/26/2016 1:10 AM, Fecher, Gerhard wrote:

These are parameters you have to select for your calculation according to your 
needs and what you like to  do
pleasecheck the short manual and the publication on BoltzTraP
you cannot find them in any Wien2k output

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 Rishi Singh 
[rishising...@gmail.com]
Gesendet: Dienstag, 26. April 2016 04:23
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] need help

Thank u Dr Bhamu.

I want to know mostly about lower three points.

Kind regard

Dr rishi

On 4/25/16, Dr. K. C. Bhamu  wrote:

Dear Rishi

I dont know about below input but at the top:
0.38314  (it if fermi energy from case.scf) 0.0005 (unchanged) 1.0
(unchanged)  120.0 (number of valence electrons from case.scf file)

Sincerely
Bhamu



Dr. K. C. Bhamu
(UGC-Dr. D. S. Kothari Postdoc Fellow)
Department of Physics
Goa University, Goa-403 206
India
Mob. No.  +91-9975238952

On Mon, Apr 25, 2016 at 11:49 PM, Rishi Singh 
wrote:


Dear wien users

I am interested to calculate the transport properties using BoltzTrap
via wien2k.
I installed Bolztrap successfully. When we run it in a folder we need
some values (given below) for a file named case.intrans which is
necessary. Plz help me by telling that from which files we Can find
these values. these values are mentioned in above file as
:
0.38314 0.0005 1.0   120.0 # Fermilevel (Ry), energygrid, energy
span around Fermilevel, number of electrons


5 # lpfac, number of latt-points per k-point


.15   # (efcut) energy range of chemical potential


-1.   # energyrange of bands given individual DOS
output sig_xxx and dos_xxx (xxx is band number)

I will be highly obliged and thanks in advance.

Kind regard
Dr R P Singh
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Re: [Wien] Need Help

[Gavin Abo]

My comments about that error can be found at:

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11759.html
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10967.html

On 4/29/2016 2:59 AM, Fecher, Gerhard wrote:

I guess no one is able to guess what is in your input files

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 Rishi Singh 
[rishising...@gmail.com]
Gesendet: Freitag, 29. April 2016 07:38
An: A Mailing list for WIEN2k users
Betreff: [Wien] Need Help

Dear Wien and boltztrap users

  Good morning.
  I am working with boltztrap. I have installed it successfully. I have
a folder named LaMgTl. I have the following files in LaMgTl folder:
  boltztrap (an executable file), x_trans, case.struct,case.energy and
case.intrans with auitable values. Case means LaMgTl. when I am running x_trans 
BoltzTrap in terminal then it is giving stop error in factorization. Plz help 
in removing this problem. I will be highly obliged to u.Thanks in advance.

Sincerely yours
Rishi

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Re: [Wien] Need Help

[Fecher, Gerhard]

I guess no one is able to guess what is in your input files

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 Rishi Singh 
[rishising...@gmail.com]
Gesendet: Freitag, 29. April 2016 07:38
An: A Mailing list for WIEN2k users
Betreff: [Wien] Need Help

Dear Wien and boltztrap users

 Good morning.
 I am working with boltztrap. I have installed it successfully. I have
a folder named LaMgTl. I have the following files in LaMgTl folder:
 boltztrap (an executable file), x_trans, case.struct,case.energy and
case.intrans with auitable values. Case means LaMgTl. when I am running x_trans 
BoltzTrap in terminal then it is giving stop error in factorization. Plz help 
in removing this problem. I will be highly obliged to u.Thanks in advance.

Sincerely yours
Rishi
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[Wien] Need Help

[Rishi Singh]

Dear Wien and boltztrap users

 Good morning.
 I am working with boltztrap. I have installed it successfully. I have
a folder named LaMgTl. I have the following files in LaMgTl folder:
 boltztrap (an executable file), x_trans, case.struct,case.energy and
case.intrans with auitable values. Case means LaMgTl. when I am running
x_trans BoltzTrap in terminal then it is giving *stop error in
factorization*. Plz help in removing this problem. I will be highly obliged
to u.Thanks in advance.

Sincerely yours
Rishi
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Re: [Wien] need help

[Rishi Singh]

Dear Wien and boltztrap users

 Good evening.
 I am working with boltztrap. I have installed it successfully. I have
a folder named LaMgTl. I have
 boltztrap (an executable file), x_trans, case.struct,case.energy and
case.intrans with auitable values in this
 folder. Case means LaMgTl.when I am running x_trans BoltzTrap in
terminal then it is giving
 stop error in factorization. Plz help in removing this problem. I will
 be highly obliged to u.Thanks in advance.
 Sincerely yours
 rishi

On 4/26/16, Fecher, Gerhard  wrote:
> These are parameters you have to select for your calculation according to
> your needs and what you like to  do
> pleasecheck the short manual and the publication on BoltzTraP
> you cannot find them in any Wien2k output
>
> 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 Rishi Singh
> [rishising...@gmail.com]
> Gesendet: Dienstag, 26. April 2016 04:23
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] need help
>
> Thank u Dr Bhamu.
>
> I want to know mostly about lower three points.
>
> Kind regard
>
> Dr rishi
>
> On 4/25/16, Dr. K. C. Bhamu  wrote:
>> Dear Rishi
>>
>> I dont know about below input but at the top:
>> 0.38314  (it if fermi energy from case.scf) 0.0005 (unchanged) 1.0
>> (unchanged)  120.0 (number of valence electrons from case.scf file)
>>
>> Sincerely
>> Bhamu
>>
>>
>> 
>> Dr. K. C. Bhamu
>> (UGC-Dr. D. S. Kothari Postdoc Fellow)
>> Department of Physics
>> Goa University, Goa-403 206
>> India
>> Mob. No.  +91-9975238952
>>
>> On Mon, Apr 25, 2016 at 11:49 PM, Rishi Singh 
>> wrote:
>>
>>> Dear wien users
>>>
>>> I am interested to calculate the transport properties using BoltzTrap
>>> via wien2k.
>>> I installed Bolztrap successfully. When we run it in a folder we need
>>> some values (given below) for a file named case.intrans which is
>>> necessary. Plz help me by telling that from which files we Can find
>>> these values. these values are mentioned in above file as
>>> :
>>> 0.38314 0.0005 1.0   120.0 # Fermilevel (Ry), energygrid, energy
>>> span around Fermilevel, number of electrons
>>>
>>>
>>> 5 # lpfac, number of latt-points per k-point
>>>
>>>
>>> .15   # (efcut) energy range of chemical potential
>>>
>>>
>>> -1.   # energyrange of bands given individual DOS
>>> output sig_xxx and dos_xxx (xxx is band number)
>>>
>>> I will be highly obliged and thanks in advance.
>>>
>>> Kind regard
>>> Dr R P Singh
>>> ___
>>> 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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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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>
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Re: [Wien] need help

[Fecher, Gerhard]

These are parameters you have to select for your calculation according to your 
needs and what you like to  do
pleasecheck the short manual and the publication on BoltzTraP
you cannot find them in any Wien2k output

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 Rishi Singh 
[rishising...@gmail.com]
Gesendet: Dienstag, 26. April 2016 04:23
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] need help

Thank u Dr Bhamu.

I want to know mostly about lower three points.

Kind regard

Dr rishi

On 4/25/16, Dr. K. C. Bhamu  wrote:
> Dear Rishi
>
> I dont know about below input but at the top:
> 0.38314  (it if fermi energy from case.scf) 0.0005 (unchanged) 1.0
> (unchanged)  120.0 (number of valence electrons from case.scf file)
>
> Sincerely
> Bhamu
>
>
> 
> Dr. K. C. Bhamu
> (UGC-Dr. D. S. Kothari Postdoc Fellow)
> Department of Physics
> Goa University, Goa-403 206
> India
> Mob. No.  +91-9975238952
>
> On Mon, Apr 25, 2016 at 11:49 PM, Rishi Singh 
> wrote:
>
>> Dear wien users
>>
>> I am interested to calculate the transport properties using BoltzTrap
>> via wien2k.
>> I installed Bolztrap successfully. When we run it in a folder we need
>> some values (given below) for a file named case.intrans which is
>> necessary. Plz help me by telling that from which files we Can find
>> these values. these values are mentioned in above file as
>> :
>> 0.38314 0.0005 1.0   120.0 # Fermilevel (Ry), energygrid, energy
>> span around Fermilevel, number of electrons
>>
>>
>> 5 # lpfac, number of latt-points per k-point
>>
>>
>> .15   # (efcut) energy range of chemical potential
>>
>>
>> -1.   # energyrange of bands given individual DOS
>> output sig_xxx and dos_xxx (xxx is band number)
>>
>> I will be highly obliged and thanks in advance.
>>
>> Kind regard
>> Dr R P Singh
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
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Re: [Wien] need help

[Rishi Singh]

Thank u Dr Bhamu.

I want to know mostly about lower three points.

Kind regard

Dr rishi

On 4/25/16, Dr. K. C. Bhamu  wrote:
> Dear Rishi
>
> I dont know about below input but at the top:
> 0.38314  (it if fermi energy from case.scf) 0.0005 (unchanged) 1.0
> (unchanged)  120.0 (number of valence electrons from case.scf file)
>
> Sincerely
> Bhamu
>
>
> 
> Dr. K. C. Bhamu
> (UGC-Dr. D. S. Kothari Postdoc Fellow)
> Department of Physics
> Goa University, Goa-403 206
> India
> Mob. No.  +91-9975238952
>
> On Mon, Apr 25, 2016 at 11:49 PM, Rishi Singh 
> wrote:
>
>> Dear wien users
>>
>> I am interested to calculate the transport properties using BoltzTrap
>> via wien2k.
>> I installed Bolztrap successfully. When we run it in a folder we need
>> some values (given below) for a file named case.intrans which is
>> necessary. Plz help me by telling that from which files we Can find
>> these values. these values are mentioned in above file as
>> :
>> 0.38314 0.0005 1.0   120.0 # Fermilevel (Ry), energygrid, energy
>> span around Fermilevel, number of electrons
>>
>>
>> 5 # lpfac, number of latt-points per k-point
>>
>>
>> .15   # (efcut) energy range of chemical potential
>>
>>
>> -1.   # energyrange of bands given individual DOS
>> output sig_xxx and dos_xxx (xxx is band number)
>>
>> I will be highly obliged and thanks in advance.
>>
>> Kind regard
>> Dr R P Singh
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
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Re: [Wien] need help

[Dr. K. C. Bhamu]

Dear Rishi

I dont know about below input but at the top:
0.38314  (it if fermi energy from case.scf) 0.0005 (unchanged) 1.0
(unchanged)  120.0 (number of valence electrons from case.scf file)

Sincerely
Bhamu



Dr. K. C. Bhamu
(UGC-Dr. D. S. Kothari Postdoc Fellow)
Department of Physics
Goa University, Goa-403 206
India
Mob. No.  +91-9975238952

On Mon, Apr 25, 2016 at 11:49 PM, Rishi Singh 
wrote:

> Dear wien users
>
> I am interested to calculate the transport properties using BoltzTrap
> via wien2k.
> I installed Bolztrap successfully. When we run it in a folder we need
> some values (given below) for a file named case.intrans which is
> necessary. Plz help me by telling that from which files we Can find
> these values. these values are mentioned in above file as
> :
> 0.38314 0.0005 1.0   120.0 # Fermilevel (Ry), energygrid, energy
> span around Fermilevel, number of electrons
>
>
> 5 # lpfac, number of latt-points per k-point
>
>
> .15   # (efcut) energy range of chemical potential
>
>
> -1.   # energyrange of bands given individual DOS
> output sig_xxx and dos_xxx (xxx is band number)
>
> I will be highly obliged and thanks in advance.
>
> Kind regard
> Dr R P Singh
> ___
> 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] need help

[Rishi Singh]

Dear wien users

I am interested to calculate the transport properties using BoltzTrap
via wien2k.
I installed Bolztrap successfully. When we run it in a folder we need
some values (given below) for a file named case.intrans which is
necessary. Plz help me by telling that from which files we Can find
these values. these values are mentioned in above file as
:
0.38314 0.0005 1.0   120.0 # Fermilevel (Ry), energygrid, energy
span around Fermilevel, number of electrons


5 # lpfac, number of latt-points per k-point


.15   # (efcut) energy range of chemical potential


-1.   # energyrange of bands given individual DOS
output sig_xxx and dos_xxx (xxx is band number)

I will be highly obliged and thanks in advance.

Kind regard
Dr R P Singh
___
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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Re: [Wien] Need help; Can fold2Bloch unfold the band from K to K'?

[Oleg Rubel]

I wonder what is the k-mesh in the supercell that you use to get the path after 
unfolding?

Also, fold2Bloch will bring the k-points after unfolding in the range (-0.5, 
0.5].

> (1/4 1/2 3/4) W

This cannot be found in the output since 3/4 > 0.5

> (0 1/2 1/2) X
> (-1/4 1/2 1/4) W

This should be possible to get. I did not test it, but the suggested k-path for 
the supercell k-mesh would be

(0 0 0) - (-0.5, 0, 0.5)

Here is the rational for 2x2x2 supercell:

(KX, KY, KZ) -> (KX/2, KY/2, KZ/2) & ((KX+1)/2, KY/2, KZ/2) & ((KX+1)/2, 
(KY+1)/2, KZ/2) & … total of 8 new k-points after unfolding

Say KX = 0.25 becomes after unfolding kx = 0.25/2 = 0.125 and kx = (0.25+1)/2 = 
0.625 = 0.625-1 = -0.375
The last step (...-1) is needed if k-point goes out of bound (-0.5, 0.5].

Working backward, 1/2 will fold into 0 and 1/4 folds into 1/2. It is more 
difficult to predict what happened to the points between X-W, but worth a try.


Oleg

> On Feb 2, 2016, at 22:02, Yongbeom Cho  wrote:
> 
> I sent the figure to your e-mail that includes what I’m saying.
>  
> My structure is 2:2:2.
>  
> I can get the band structure from G to L or G to X.
> I set the vector
>  
> (0 0 -1/2)
> (0 0 0)
> (0 0 1/2)
> (1/2 1/2 0)
> (-1/2 -1/2 0)
>  
> But, I can’t get the band structure from W to L or W to X with fold2Bloch.
> I set the vector
>  
> (1/4 1/2 3/4) W
> (0 1/2 1/2) X
> (-1/4 1/2 1/4) W
> (0 0 0) G
> (1/4 -1/2 -1/4) W
> (-1/4 -1/2 -3/4) X
> (1/4 1/2 3/4) W
> (0 0 1/2) L
> (0 0 -1/2) L
> (0 -1/2 -1/2) X
> (0 1/2 1/2) X
> (0 0 1/2) L
>  
> When I try to unfold it, W to L and W to X band structure eliminated.
> What is the problem?
>  
>  
>  
> Sincerely yours,
> Yongbeom Cho
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Re: [Wien] Need help; Can fold2Bloch unfold the band from K to K'?

[Yongbeom Cho]

I sent the figure to your e-mail that includes what I'm saying.

 

My structure is 2:2:2.

 

I can get the band structure from G to L or G to X.

I set the vector

 

(0 0 -1/2)

(0 0 0)

(0 0 1/2)

(1/2 1/2 0)

(-1/2 -1/2 0)

 

But, I can't get the band structure from W to L or W to X with fold2Bloch.

I set the vector

 

(1/4 1/2 3/4) W

(0 1/2 1/2) X

(-1/4 1/2 1/4) W

(0 0 0) G

(1/4 -1/2 -1/4) W

(-1/4 -1/2 -3/4) X

(1/4 1/2 3/4) W

(0 0 1/2) L

(0 0 -1/2) L

(0 -1/2 -1/2) X

(0 1/2 1/2) X

(0 0 1/2) L

 

When I try to unfold it, W to L and W to X band structure eliminated.

What is the problem?

 

 

 

Sincerely yours,

Yongbeom Cho

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Re: [Wien] Need help; Can fold2Bloch unfold the band from K to K'?

[Oleg Rubel]

Am I understand correctly that you expect the K point (0 0 0.5) to transform 
into (-0.375 0 0.375) after unfolding?
What is the size of the supercell?

Oleg

> On Feb 1, 2016, at 10:32, Yongbeom Cho  wrote:
> 
> Dear all,
>  
> I want to unfold the bandstructure from K to K' in fcc
>  (-0.375 0 0.375)   <= K
>   (0 0 0.5)<= K'
>  
> Can fold2Bloch unfold this band?
>  
>  
>  
>  
> Best ragards,
> Yongbeom Cho
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[Wien] Need help; Can fold2Bloch unfold the band from K to K'?

[Yongbeom Cho]

Dear all,
 
I want to unfold the bandstructure from K to K' in fcc
 (-0.375 0 0.375)   <= K
  (0 0 0.5)<= K'
 
Can fold2Bloch unfold this band?
 
 
 
 
Best ragards,
Yongbeom Cho
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Re: [Wien] Need help ; Calculating effective mass with fold2Bloch

[Oleg Rubel]

Thanks for bringing this issue up. I made modifications to the MATLAB
script that plots the unfolded band structure. It contains now a variable
FOLDS = [1 2 3] that represents an arbitrary multiplicity selected when
constructing a supercell. The updated script is located at
https://github.com/rubel75/fold2Bloch/tree/master/Utils

I hope it will work for you.

Thank you
Oleg

On Wed, Jan 20, 2016 at 8:29 AM, Yongbeom Cho  wrote:

> Hi. Thanks for reading this.
>
> I want to calculate the effective mass from the band structure with
> fold2Bloch data.
>
> I used the parabolic approximation method to calculate effective mass.
>
> So, I need band structure which is proper to get effective mass (same
> ratio of the band width is required)
>
>
>
> Even though there is no problem to see energy band gap, I can't get the
> reasonable effective mass in my case.
>
> The band width ratio is quite weird. the ratio of the distance from gamma
> to X and the distance from gamma to L is not accurate.
>
>
>
> I used 2x2x3 structure and 3x3x2 structure.
>
> How can I plot 2x2x3 and 3x3x2 with the same ratio of 1x1x1 band structure
> with fold2Bloch and matlab?
>
> Does fold2Bloch include the solution for this case?
>
>
>
>
>
>
>
> Best regards,
>
> Yongbeom Cho.
>
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>
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Re: [Wien] need help

[sikander Azam]

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

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

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

[sikander Azam]

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

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

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

[Karel Vyborny]

This recipe should be taken with caution though. It effectively relies on 
a single band picture of transport. In reality, relaxation times can 
(and typically are) different for different bands crossing the Fermi 
level. The plasma frequencies for individual bands should then be weighted 
with these band-dependent relaxation times and total conductivity is the 
sum.


KV


--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459


On Thu, 21 Jan 2016, Gavin Abo wrote:


If you have the calculated rho/tau from BoltzTraP, (rho/tau)_calculated, and
the experimental conductivity, rho_experimental, you could use the equation
given in the "How can I calculate the conductivity" in the "1.3 Frequently
Asked Question" section of the BoltzTraP UserGuide to estimate what the tau
might be, which is

tau = rho_experimental/(rho/tau)_calculated

On 1/21/2016 1:10 AM, sikander Azam wrote:
  Dear All
How i can obtain the value of tau from my calculated electronic
conductivity and from the experimental electronic conductivity.
Regards
Azam




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Re: [Wien] need help

[Gavin Abo]

If you have the calculated rho/tau from BoltzTraP, (rho/tau)_calculated, 
and the experimental conductivity, rho_experimental, you could use the 
equation given in the "How can I calculate the conductivity" in the "1.3 
Frequently Asked Question" section of the BoltzTraP UserGuide to 
estimate what the tau might be, which is


tau = rho_experimental/(rho/tau)_calculated

On 1/21/2016 1:10 AM, sikander Azam wrote:

Dear All
How i can obtain the value of tau from my calculated electronic 
conductivity and from the experimental electronic conductivity.

Regards
Azam
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[Wien] need help

[sikander Azam]

Dear All
How i can obtain the value of tau from my calculated electronic
conductivity and from the experimental electronic conductivity.
Regards
Azam
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[Wien] Need help ; Calculating effective mass with fold2Bloch

[Yongbeom Cho]

Hi. Thanks for reading this.
I want to calculate the effective mass from the band structure with fold2Bloch 
data.
I used the parabolic approximation method to calculate effective mass.
So, I need band structure which is proper to get effective mass (same ratio of 
the band width is required)
 
Even though there is no problem to see energy band gap, I can't get the 
reasonable effective mass in my case. 
The band width ratio is quite weird. the ratio of the distance from gamma to X 
and the distance from gamma to L is not accurate.
 
I used 2x2x3 structure and 3x3x2 structure.
How can I plot 2x2x3 and 3x3x2 with the same ratio of 1x1x1 band structure with 
fold2Bloch and matlab?
Does fold2Bloch include the solution for this case?
 
 
 
Best regards,
Yongbeom Cho.
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Re: [Wien] Need help ; LDA+U for Ge

[Peter Blaha]

It does NOT make sense to apply U to delocalized Ge s and p states.

Some people have used it for the low lying Ge 3d states, but I doubt 
that this is the proper way to do a calculation.


Am 08.01.2016 um 16:29 schrieb Yongbeom Cho:

Hi, all

I have some questions about the orbital dependent potential.

To optimize Ge’s volume, I’ve heard that LDA+U needs to be applied.

So I want to set the input file “.inorb”

I had put the values that are related with orbital into the input file
“.inorb”.

I know that peripheral electrons in Ge are at 4st shall. (n=4)

So 4s and 4p are considered to be applied.

1 2 0 1 ; natom nlorb lorb

0.xxx 0 ; U J

And now, the energy U_eff is the problem

I had read the “*Notes about constraint LDA calculations to determine U
by**G. Madsen and P. Novak.”*

But.. unfortunately I couldn’t understand it.

How can I easily get the value of U for Ge on orbital dependent potential?

If any further information is needed, please let me know. Thanks in advance!



Best regards,
Yongbeom Cho.



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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] Need help ; LDA+U for Ge

[sandeep]

you may try reproducing the NiO results by Novak madsen...use userguide and
the instructions together for the selection of patameters in calculation..
it should be possible...
On 08-Jan-2016 9:00 pm, "Yongbeom Cho"  wrote:

> Hi, all
>
> I have some questions about the orbital dependent potential.
>
> To optimize Ge’s volume, I’ve heard that LDA+U needs to be applied.
>
> So I want to set the input file “.inorb”
>
> I had put the values that are related with orbital into the input file
> “.inorb”.
>
>
>
> I know that peripheral electrons in Ge are at 4st shall. (n=4)
>
> So 4s and 4p are considered to be applied.
>
>
>
> 1 2 0 1 ; natom nlorb lorb
>
> 0.xxx 0 ; U J
>
>
>
> And now, the energy Ueff is the problem
>
> I had read the “*Notes about constraint LDA calculations to determine U
> by** G. Madsen and P. Novak.”*
>
> But.. unfortunately I couldn’t understand it.
>
> How can I easily get the value of U for Ge on orbital dependent potential?
>
> If any further information is needed, please let me know. Thanks in advance!
>
>
>
>
>
>
>
> Best regards,
> Yongbeom Cho.
>
> ___
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>
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[Wien] Need help ; LDA+U for Ge

[Yongbeom Cho]

Hi, all 



I have some questions about the orbital dependent potential.
To optimize Ge’s volume, I’ve heard that LDA+U needs to be applied.
So I want to set the input file “.inorb”
I had put the values that are related with orbital into the input
file “.inorb”.
 
I know that peripheral electrons in Ge are
at 4st shall. (n=4)
So 4s and 4p are considered to be applied.
 
1 2 0 1 ; natom nlorb lorb
0.xxx 0 ; U J
 
And now, the energy Ueff is the problem
I had read the “Notes about constraint LDA
calculations to determine U by G. Madsen and P. Novak.”
But..
unfortunately I couldn’t understand it.
How
can I easily get the value of U for Ge on orbital dependent potential?
If any further information is needed, please let me know. Thanks in advance!





 
 


Best regards, 

Yongbeom Cho.
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[Wien] Need help === Query in installing TRIQS

[Krishnaveni. S]

Dear Wien2k users,

I want to run DMFT for highly correlated material. So, I wanted to install
TRIQS. I havve installed python. which python returns the appropriate
python file location.  (see below)

(.my_python)linux-poo0:~/triqs.build # which python
/root/.my_python/bin/python

However TRIQS installation is not being successful (shows problem in Python
installation) - can some oen help / advice.

eror details when i try cmake:

linux-poo0:~/triqs.build # cmake ../triqs.src
-- Installation directory is /root/triqs.build/INSTALL_DIR
-- Compiler is gcc with version 4.8.1
-- Compiling in C++11 mode
-- DYNAMIC Built
--  Python detection -
-- Python interpreter /root/.my_python/bin/python
Traceback (most recent call last):
  File "", line 1, in 
ImportError: No module named mako.template
CMake Error at cmake/FindPython.cmake:43 (MESSAGE):
  The script : import mako.template

   did not run properly in the Python interpreter. Check your python
installation.
Call Stack (most recent call first):
  cmake/FindPython.cmake:57 (EXEC_PYTHON_SCRIPT)
  CMakeLists.txt:115 (find_package)


-- Configuring incomplete, errors occurred!


-- 
Thanks and regards

Krishnaveni Parthasarathy
8939675012
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Re: [Wien] Need help to resolve the QTL-B.GT.15., Ghostbands problem

[sikander Azam]

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

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

[Gavin Abo]

See:

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09303.html
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06270.html

On 10/26/2015 9:19 AM, sikander Azam wrote:

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

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[Wien] Need help to resolve the QTL-B.GT.15., Ghostbands problem

[sikander Azam]

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

[sikander Azam]

Dear User
I am confused, that in the LAPW method the potential is spherically
symmetric potential in the Muffin-tin region while in the FPLAPW method the
potential is not spherically symmetric?
please explain it.
Regards
Sikander
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Re: [Wien] Need help; Supercell's folded band structure.

[Oleg Rubel]

Hello Youngboem,

it would be useful to include the band structure plots from your attempts. 
Otherwise it is hard to guess what went wrong.

Also, before plotting, it will be helpful to look at a part of the output that 
contains the Bloch spectrum weights for the conduction band maximum and the 
valence band minimum.

Fold2Boch runs in two modes complex (default) and real. In case your 2x2x2 
supercell has the inversion symmetry (check structure file for a diagonal 
matrix with -1), you will need to activate the real version.


Thank you
Oleg

> On Oct 1, 2015, at 05:28, Peter Blaha  wrote:
> 
> Clearly your solution isfold2bloch.
> 
> If you don't like the plot, you have to modify this part yourself and make a 
> different plot, but fold2bloch captures all the relevant physics which 
> happens due to doping. Doping may lead to a "broadening" of bands when you 
> introduce alloying (and represent it in the original BZ).
> 
> Otherwise you have to write your own code, but the basis will always be like 
> fold2bloch (check their paper for some deeper understanding about "Bloch 
> functions" and folding )
> http://arxiv.org/abs/1405.4218
> 
> 
> 
> On 10/01/2015 10:54 AM, Youngboem Cho wrote:
>> Hi. I can solve many technical problems by all your helps. Thank you
>> very much..!
>> Now new problem emerged in front of me.
>> Very simple problem but unfortunately, it's too hard to solve for me.
>> 
>> "How can I unfold the band structure made in 2x2x2 or some structure by
>> 'supercell'? (without fold2bloch)"
>> 
>> I guess that this folded band is caused by shortened reciprocal vectors.
>> For example, Ge's minimum conduction band's energy is located at L-valley.
>> but after I made it be 2x2x2 structure, lattice parameter is doubled
>> that it makes reciprocal vectors 1/2 shortened.
>> so when I calculate and see the 2x2x2 Ge's band structure, it look weird.
>> (Actually Ge's minimum conduction band's energy is located at L-valley
>> but this 2x2x2 shows me
>> weired location; Gamma-valley is the lowest conduction band energy!)
>> (I think maybe it misunderstood the true L-point. it just calculate
>> until L-point*1/2 and then finished. am I right?)
>> 
>> 1) So I doubled the 'm' in (m*kx m*ky m*kz)
>> but this made the band structure just folded.
>> 2) I used 'Fold2bloch'. but this doesn't seems beautiful for me
>> (I want to make 2x2x2's band structure just like 1x1x1's band structure.)
>> 
>> All this efforts are for alloy's band structures.
>> It seems to need use 'supercell' For under 1% of alloy. so I have to
>> solve this problem.
>> 
>> Is there any good suggestion?
>> 
>> thank you for reading!
>> 
>> 
>>- Sincerely
>> Youngboem Cho
>> 
>> 
>> ___
>> 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
> 
> -- 
> 
>  P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --
> ___
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
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Re: [Wien] Need help; Supercell's folded band structure.

[Peter Blaha]

Clearly your solution isfold2bloch.

If you don't like the plot, you have to modify this part yourself and 
make a different plot, but fold2bloch captures all the relevant physics 
which happens due to doping. Doping may lead to a "broadening" of bands 
when you introduce alloying (and represent it in the original BZ).


Otherwise you have to write your own code, but the basis will always be 
like fold2bloch (check their paper for some deeper understanding about 
"Bloch functions" and folding )

http://arxiv.org/abs/1405.4218



On 10/01/2015 10:54 AM, Youngboem Cho wrote:

Hi. I can solve many technical problems by all your helps. Thank you
very much..!
Now new problem emerged in front of me.
Very simple problem but unfortunately, it's too hard to solve for me.

"How can I unfold the band structure made in 2x2x2 or some structure by
'supercell'? (without fold2bloch)"

I guess that this folded band is caused by shortened reciprocal vectors.
For example, Ge's minimum conduction band's energy is located at L-valley.
but after I made it be 2x2x2 structure, lattice parameter is doubled
that it makes reciprocal vectors 1/2 shortened.
so when I calculate and see the 2x2x2 Ge's band structure, it look weird.
(Actually Ge's minimum conduction band's energy is located at L-valley
but this 2x2x2 shows me
weired location; Gamma-valley is the lowest conduction band energy!)
(I think maybe it misunderstood the true L-point. it just calculate
until L-point*1/2 and then finished. am I right?)

1) So I doubled the 'm' in (m*kx m*ky m*kz)
but this made the band structure just folded.
2) I used 'Fold2bloch'. but this doesn't seems beautiful for me
(I want to make 2x2x2's band structure just like 1x1x1's band structure.)

All this efforts are for alloy's band structures.
It seems to need use 'supercell' For under 1% of alloy. so I have to
solve this problem.

Is there any good suggestion?

thank you for reading!


- Sincerely
Youngboem Cho


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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--
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[Wien] Need help; Supercell's folded band structure.

[Youngboem Cho]

Hi. I can solve many technical problems by all your helps. Thank you 
very much..!

Now new problem emerged in front of me.
Very simple problem but unfortunately, it's too hard to solve for me.

"How can I unfold the band structure made in 2x2x2 or some structure by 
'supercell'? (without fold2bloch)"


I guess that this folded band is caused by shortened reciprocal vectors.
For example, Ge's minimum conduction band's energy is located at L-valley.
but after I made it be 2x2x2 structure, lattice parameter is doubled 
that it makes reciprocal vectors 1/2 shortened.

so when I calculate and see the 2x2x2 Ge's band structure, it look weird.
(Actually Ge's minimum conduction band's energy is located at L-valley 
but this 2x2x2 shows me

weired location; Gamma-valley is the lowest conduction band energy!)
(I think maybe it misunderstood the true L-point. it just calculate 
until L-point*1/2 and then finished. am I right?)


1) So I doubled the 'm' in (m*kx m*ky m*kz)
but this made the band structure just folded.
2) I used 'Fold2bloch'. but this doesn't seems beautiful for me
(I want to make 2x2x2's band structure just like 1x1x1's band structure.)

All this efforts are for alloy's band structures.
It seems to need use 'supercell' For under 1% of alloy. so I have to 
solve this problem.


Is there any good suggestion?

thank you for reading!


   - Sincerely 
Youngboem Cho



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[Wien] Need help ; Crash during parallel execution.

[Youngboem Cho]

Hi. i have used wien2k for two months. (version of 14.2)
my machine has 8-core CPU composed of 18 threads with 64Gb memory.
so i had my machine execute lapw on parallel.

i set .machines as below.
---
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
granularity:1
extrafine:1


GotoBLAS2 is installed on my computer and i use gfortran + gcc.
(MPI & MKL are not installed.)
whenever i execute testpara, testpara1, testpara2, it shows me that 
there is no problem. even the command "top" on terminal shows me that 
all k-points are distributed well.

but the result is as below.


i wonder why this happened. is there anything wrong?

-sincerely Youngboem.



Calculating Ge2x2x2 in /media/neol/DATA/Ge2x2x2
on neol-felix with PID 23675
using WIEN2k_14.2 (Release 15/10/2014) in /home/neol/WIEN2k


start (2015. 08. 26. (수) 16:42:18 KST) with lapw0 (40/99 to go)

cycle 1 (2015. 08. 26. (수) 16:42:18 KST) (40/99 to go)

>   lapw0 -p(16:42:18) starting parallel lapw0 at 2015. 08. 26. 
(수) 16:42:18 KST

 .machine0 : processors
running lapw0 in single mode
249.6u 0.4s 4:10.45 99.8% 0+0k 0+0io 0pf+0w
>   lapw1  -p(16:46:29) starting parallel lapw1 at 2015. 08. 
26. (수) 16:46:29 KST

->  starting parallel LAPW1 jobs at 2015. 08. 26. (수) 16:46:29 KST
running LAPW1 in parallel mode (using .machines)
8 number_of_parallel_jobs
 localhost(4) 2818.3u 2.8s 47:29.28 99.0% 0+0k 0+0io 0pf+0w
 localhost(4) 2723.5u 2.5s 45:41.39 99.4% 0+0k 0+0io 0pf+0w
 localhost(4) 2817.4u 2.9s 47:03.20 99.8% 0+0k 0+0io 0pf+0w
 localhost(4) 2784.4u 2.1s 46:34.70 99.7% 0+0k 0+0io 0pf+0w
 localhost(4) 2806.5u 2.7s 47:15.89 99.0% 0+0k 0+0io 0pf+0w
 localhost(4) 2803.6u 2.4s 46:58.69 99.5% 0+0k 0+0io 0pf+0w
 localhost(4) 2760.0u 2.1s 46:06.23 99.8% 0+0k 0+0io 0pf+0w
 localhost(4) 2722.8u 2.6s 45:27.66 99.9% 0+0k 0+0io 0pf+0w
   Summary of lapw1para:
   localhost k=32 user=22236.5 wallclock=22357
22241.8u 24.7s 47:30.45 781.1% 0+0k 0+600io 0pf+0w
>   lapw2 -p (17:33:59) running LAPW2 in parallel mode
  localhost 216.4u 1.8s 3:39.00 99.6% 0+0k 0+0io 0pf+0w
  localhost 286.8u 2.1s 4:49.76 99.7% 0+0k 0+0io 0pf+0w
  localhost 219.7u 1.7s 3:42.08 99.7% 0+0k 0+0io 0pf+0w
  localhost 251.3u 2.0s 4:13.99 99.7% 0+0k 0+0io 0pf+0w
  localhost 301.7u 2.0s 5:04.28 99.8% 0+0k 0+0io 0pf+0w
  localhost 274.9u 1.8s 4:37.40 99.7% 0+0k 0+0io 0pf+0w
  localhost 262.1u 2.1s 4:24.80 99.7% 0+0k 0+0io 0pf+0w
  localhost 228.3u 1.8s 3:50.62 99.7% 0+0k 0+0io 0pf+0w
   Summary of lapw2para:
   localhost user=2041.2 wallclock=2061.93
2049.0u 16.1s 5:14.26 657.1% 0+0k 0+944io 0pf+0w
>   lcore(17:39:13) 0.7u 0.0s 0:00.79 96.2% 0+0k 0+0io 0pf+0w
>   mixer (17:39:15) 3.4u 0.1s 0:04.03 88.5% 0+0k 0+0io 0pf+0w
:ENERGY convergence:  0 0.0001 0
:CHARGE convergence:  0 0. 0
ec cc and fc_conv 0 1 1

cycle 2 (2015. 08. 26. (수) 17:39:19 KST) (39/98 to go)

>   lapw0 -p(17:39:19) starting parallel lapw0 at 2015. 08. 26. 
(수) 17:39:19 KST

 .machine0 : processors
running lapw0 in single mode
184.0u 0.1s 3:04.46 99.8% 0+0k 0+0io 0pf+0w
>   lapw1  -p(17:42:23) starting parallel lapw1 at 2015. 08. 
26. (수) 17:42:23 KST

->  starting parallel LAPW1 jobs at 2015. 08. 26. (수) 17:42:23 KST
running LAPW1 in parallel mode (using .machines)
8 number_of_parallel_jobs
 localhost(4) 2805.6u 2.6s 47:15.54 99.0% 0+0k 0+0io 0pf+0w
 localhost(4) 2651.7u 2.7s 44:23.47 99.6% 0+0k 0+0io 0pf+0w
 localhost(4) 2808.6u 2.4s 46:53.31 99.9% 0+0k 0+0io 0pf+0w
 localhost(4) 2772.6u 2.3s 46:46.95 98.8% 0+0k 0+0io 0pf+0w
 localhost(4) 2787.8u 2.5s 46:59.42 98.9% 0+0k 0+0io 0pf+0w
 localhost(4) 2766.4u 2.3s 46:39.33 98.9% 0+0k 0+0io 0pf+0w
 localhost(4) 2842.8u 2.7s 47:48.49 99.2% 0+0k 0+0io 0pf+0w
 localhost(4) 2780.3u 2.5s 47:06.06 98.4% 0+0k 0+0io 0pf+0w
   Summary of lapw1para:
   localhost k=32 user=22215.8 wallclock=22432.6
1.0u 24.2s 47:49.72 775.1% 0+0k 0+600io 0pf+0w
>   lapw2 -p (18:30:13) running LAPW2 in parallel mode
  localhost 298.9u 2.1s 5:02.66 99.4% 0+0k 0+0io 0pf+0w
  localhost 263.5u 2.1s 4:26.69 99.6% 0+0k 0+0io 0pf+0w
  localhost 231.8u 2.0s 3:54.89 99.5% 0+0k 0+0io 0pf+0w
  localhost 278.6u 2.0s 4:41.45 99.7% 0+0k 0+0io 0pf+0w
  localhost 275.1u 1.8s 4:38.13 99.5% 0+0k 0+0io 0pf+0w
  localhost 263.0u 2.1s 4:25.76 99.7% 0+0k 0+0io 0pf+0w
  localhost 236.7u 1.9s 4:00.33 99.3% 0+0k 0+0io 0pf+0w
  localhost 262.9u 1.9s 4:25.59 99.7% 0+0k 0+0io 0pf+0w
   Summary of lapw2para:
   localhost user=2110.5 wallclock=2135.5
2119.3u 16.7s 5:13.33 681.7% 0+0k 0+944io 0pf+0w
>   lcore(18:35:27) 0.7u 0.0s 0:00.78 96.1% 0+0k 0+0io 0pf+0w
>   mixer (18:35:28) 3.6u 0.1s 0:04.22

Re: [Wien] Need help ; band structure in super cell.

[Oleg Rubel]

What you described is called unfolding the supercell band structure. fold2Bloch 
package can do it for you once the Wien2k supercell calculation is completed. 
Please see “Unsupported software goodies” at 
http://www.wien2k.at/reg_user/unsupported/

I hope it will help
Oleg

> On Aug 25, 2015, at 7:26 AM, Youngboem Cho  wrote:
> 
> Dear all.
> 
> Hi. i'm a newbie to WIEN2k. i'm a college student majoring in electronic 
> engineering.
> I purchased a new computer to use WIEN2k effectively. ;8 core CPU and 64Gb 
> memory.
> I've been interested in band structures. nowadays, i'm totally hooked on 
> alloy.
> but, i encountered a barrier. it appeared when i just finished calculating 
> supercell(2x2x2) structure to get about 2% alloy and then after saw band 
> structure.
> i've been waited for many days to see my alloy structure's band structure. 
> but result was full of needless informations to me. maybe my computer devoted 
> himself solving those unnecessary things.
> i just want to know whether my structure is indirect or direct bandgap 
> material,band gap energy, effective mass of HH,LH and so on.
> how can i get simple band structure(less band indexes) from supercell ?
> can i get simple band structure from super cell like other 1x1x1 structures?
> i want to get band structure from single atom to alloy and compare with each 
> others.
> are there any effective ways to do it? i feel like i'm an electron confined 
> in potential well. i hope that potential to be finite. need help.
> thanks for reading my writing!
> 
> sincerely Youngboem Cho.
> 
> 
> 
> 
> 
> 
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[Wien] Need help ; band structure in super cell.

[Youngboem Cho]

Dear all.

Hi. i'm a newbie to WIEN2k. i'm a college student majoring in electronic 
engineering.
I purchased a new computer to use WIEN2k effectively. ;8 core CPU and 
64Gb memory.
I've been interested in band structures. nowadays, i'm totally hooked on 
alloy.
but, i encountered a barrier. it appeared when i just finished 
calculating supercell(2x2x2) structure to get about 2% alloy and then 
after saw band structure.
i've been waited for many days to see my alloy structure's band 
structure. but result was full of needless informations to me. maybe my 
computer devoted himself solving those unnecessary things.
i just want to know whether my structure is indirect or direct bandgap 
material,band gap energy, effective mass of HH,LH and so on.

how can i get simple band structure(less band indexes) from supercell ?
can i get simple band structure from super cell like other 1x1x1 structures?
i want to get band structure from single atom to alloy and compare with 
each others.
are there any effective ways to do it? i feel like i'm an electron 
confined in potential well. i hope that potential to be finite. need help.

thanks for reading my writing!

sincerely Youngboem Cho.






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[Wien] Need help please

[sikandar azam]

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

With best regardssikander
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Re: [Wien] Need help - Installation steps for BoltzTraP

[Gavin Abo]

Did you do a bandstructure calculation (i.e., x lapw1 -band [-up/-dn]) 
just before doing the BoltzTraP calculation? I think that is why the 
factorization error usually happens.  However, you need to do the 
BoltzTrap calculation directly after the scf calculation , which has no 
'-band', (i.e., x lapw1 [-up/-dn]) as Prof. Blaha mentioned before [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04261.html 
].


On 1/25/2015 3:56 AM, Murugan Sundareswari wrote:

Hi Gavin

Thank you,

It helped and I am able to run Boltztrap, however I get factorization 
error. Even as I attempt with the highest possible K points, same 
error continues...


Could you advice

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Re: [Wien] Need help - Installation steps for BoltzTraP

[Murugan Sundareswari]

Hi Gavin

Thank you,

It helped and I am able to run Boltztrap, however I get factorization
error. Even as I attempt with the highest possible K points, same error
continues...

Could you advice


On Thu, Jan 22, 2015 at 2:26 PM, Gavin Abo  wrote:

> It does sound like a problem with the setting of the environment.  You
> should consult your operating system documentation on how to set the
> environment so that it can find the libblas.so.3gf on your system.
> Usually, that involves setting an environmental variable in .bashrc or
> setting a location in a conf file.  Or another way can be to change the
> compile settings so that they libraries are compiled into the executable
> instead of just linked to them [ http://en.wikipedia.org/wiki/Static_build
> ].
>
> However, if WIEN2k works, I think BoltzTraP should work too.  Have you
> adjusted the compile settings in the BoltzTraP Makefile so that they are
> the same (or similar) to the ones you have used for WIEN2k?
>
> It seems like libblas.so.3gf might be from an operating system (OS)
> package, which might be a little unusual to link to.  As I think usually it
> is not linked against on from OS, but from one that comes with ifort or
> from complied from a source package like OpenBLAS.
>
>
> On 1/21/2015 10:14 PM, Murugan Sundareswari wrote:
>
>> Dear Wien2k users,
>>
>> We are using Wien2k 13.1 version through W2Web feature. We have been
>> using Wien without much issues. Now we wanted to implement BoltzTraP code
>> (VER V1.2.5) for studying the thermo electric properties.
>>
>> We have installed BLAS and LAPAK in our Suse based system. When we try
>> running the built in test samples given in BoltzTraP we get errors that
>> BoltzTraP is not able to find libblas.so.3gf.
>>
>> We are not sure if we have made some mistakes while setting environment
>> for the code.
>>
>> Could some one help us with the installation sequence and what are the
>> prerequisites (that I could have missed) for BoltzTraP please?
>>
>> Regards
>> Parth
>>
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Re: [Wien] Need help - Installation steps for BoltzTraP

[Gavin Abo]

It does sound like a problem with the setting of the environment.  You 
should consult your operating system documentation on how to set the 
environment so that it can find the libblas.so.3gf on your system.  
Usually, that involves setting an environmental variable in .bashrc or 
setting a location in a conf file.  Or another way can be to change the 
compile settings so that they libraries are compiled into the executable 
instead of just linked to them [ 
http://en.wikipedia.org/wiki/Static_build ].


However, if WIEN2k works, I think BoltzTraP should work too.  Have you 
adjusted the compile settings in the BoltzTraP Makefile so that they are 
the same (or similar) to the ones you have used for WIEN2k?


It seems like libblas.so.3gf might be from an operating system (OS) 
package, which might be a little unusual to link to.  As I think usually 
it is not linked against on from OS, but from one that comes with ifort 
or from complied from a source package like OpenBLAS.


On 1/21/2015 10:14 PM, Murugan Sundareswari wrote:

Dear Wien2k users,

We are using Wien2k 13.1 version through W2Web feature. We have been 
using Wien without much issues. Now we wanted to implement BoltzTraP 
code (VER V1.2.5) for studying the thermo electric properties.


We have installed BLAS and LAPAK in our Suse based system. When we try 
running the built in test samples given in BoltzTraP we get errors 
that BoltzTraP is not able to find libblas.so.3gf.


We are not sure if we have made some mistakes while setting 
environment for the code.


Could some one help us with the installation sequence and what are the 
prerequisites (that I could have missed) for BoltzTraP please?


Regards
Parth

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[Wien] Need help - Installation steps for BoltzTraP

[Murugan Sundareswari]

Dear Wien2k users,

We are using Wien2k 13.1 version through W2Web feature. We have been using
Wien without much issues. Now we wanted to implement BoltzTraP code (VER
V1.2.5) for studying the thermo electric properties.

We have installed BLAS and LAPAK in our Suse based system. When we try
running the built in test samples given in BoltzTraP we get errors that
BoltzTraP is not able to find libblas.so.3gf.

We are not sure if we have made some mistakes while setting environment for
the code.

Could some one help us with the installation sequence and what are the
prerequisites (that I could have missed) for BoltzTraP please?

Regards
Parth
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Re: [Wien] Need help

[tran]

Hi,

Maybe. 34 atoms with WIEN2k is not a cheap calculation. To eventually
speed up the calculation, you have to consider two things:

1) Are you not using parameters (e.g., size of basis set, k-mesh, etc.)
which are set to values that are more than what you really need?
I'm thinking about the k-mesh in particular.

2) The possibility to run your calculation in parallel (with -p).

F. Tran

On Tue, 29 Apr 2014, Ahmed Subhi wrote:


Dear Developers and users,
I am a new user of wien2k, I got a problem, I am running SCF calculation for
7 days, but only four cycles was achieved. Where my compound have 34 atoms.
My question is this normal?
Any response is appreciated.

With regards

    Ahmed Subhi Jbara
   Physics Department
   Science College
 Al-Muthanna University
   Samawah - Iraq


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[Wien] Need help

[Ahmed Subhi]

Dear Developers and users,
I am a new user of wien2k, I got a problem, I am running SCF calculation for 7 
days, but only four cycles was achieved. Where my compound have 34 atoms.
My question is this normal?
Any response is appreciated.

With regards


    Ahmed Subhi Jbara 
   Physics Department
   Science College
 Al-Muthanna University
   Samawah - Iraq
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Re: [Wien] Need help

[Luis Ogando]

Hi Khan,

   Did you apply  x patchsymm?
   All the best,
  Luis


2014-04-15 6:21 GMT-03:00 kalsoom Khan :

> Dear all
> I am making the supercell but when i doped an atom.. i get this problem
>
>  ERROR: (multiplicity of atom  20 )*(number of
> pointgroup-operations)
>  ERROR: is NOT = (number of spacegroup-operations)
>  ERROR: MULT:   2  ISYM:   2  NSYM   2
>  ERROR: Check your struct file withx sgroup
>  -- ERROR --
>  -- ERROR --
>  ERROR: (multiplicity of atom  21 )*(number of
> pointgroup-operations)
>  ERROR: is NOT = (number of spacegroup-operations)
>  ERROR: MULT:   2  ISYM:   2  NSYM   2
>  ERROR: Check your struct file withx sgroup
>  -- ERROR --
>  -- ERROR --
>  ERROR: (multiplicity of atom  22 )*(number of
> pointgroup-operations)
>  ERROR: is NOT = (number of spacegroup-operations)
>  ERROR: MULT:   2  ISYM:   2  NSYM   2
>  ERROR: Check your struct file withx sgroup
>  -- ERROR --
>  -- ERROR --
>  ERROR: (multiplicity of atom  23 )*(number of
> pointgroup-operations)
>  ERROR: is NOT = (number of spacegroup-operations)
>  ERROR: MULT:   2  ISYM:   2  NSYM   2
>  ERROR: Check your struct file withx sgroup
>  -- ERROR --
>  -- ERROR --
>  ERROR: (multiplicity of atom  24 )*(number of
> pointgroup-operations)
>  ERROR: is NOT = (number of spacegroup-operations)
>  ERROR: MULT:   2  ISYM:   2  NSYM   2
>  ERROR: Check your struct file withx sgroup
>  -- ERROR --
> -> check in  Case.outputs  the symmetry operations,
>the point symmetries and compare with results from sgroup
>if you find errors (often from rounding errors of positions), apply
> x patchsymm
> -> continue with lstart or edit the Case.struct_st file (c/e/x)
> c
> STOP: YOU MUST FIX your struct file
> YOU SHOULD PROBABLY ACCEPT THE STRUCT-FILE FROM SGROUP (
> Case.struct_sgroup )
> AND/OR APPLY  x patchsymm; cp Case.struct_patchsymm Case.struct
>
>
> Please help me.
> With regards
> KKHAN
>
>
>
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[Wien] Need help

[kalsoom Khan]

Dear all
I am making the supercell but when i doped an atom.. i get this problem

 ERROR: (multiplicity of atom          20 )*(number of pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:           2  ISYM:           2  NSYM           2
 ERROR: Check your struct file with    x sgroup
 -- ERROR --
 -- ERROR --
 ERROR: (multiplicity of atom          21 )*(number of pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:           2  ISYM:           2  NSYM           2
 ERROR: Check your struct file with    x sgroup
 -- ERROR --
 -- ERROR --
 ERROR: (multiplicity of atom          22 )*(number of pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:           2  ISYM:           2  NSYM           2
 ERROR: Check your struct file with    x sgroup
 -- ERROR --
 -- ERROR --
 ERROR: (multiplicity of atom          23 )*(number of pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:           2  ISYM:           2  NSYM           2
 ERROR: Check your struct file with    x sgroup
 -- ERROR --
 -- ERROR --
 ERROR: (multiplicity of atom          24 )*(number of pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:           2  ISYM:           2  NSYM           2
 ERROR: Check your struct file with    x sgroup
 -- ERROR --
-> check in  Case.outputs  the symmetry operations,
       the point symmetries and compare with results from sgroup
       if you find errors (often from rounding errors of positions), apply x 
patchsymm
-> continue with lstart or edit the Case.struct_st file (c/e/x)
c
STOP: YOU MUST FIX your struct file
YOU SHOULD PROBABLY ACCEPT THE STRUCT-FILE FROM SGROUP ( Case.struct_sgroup )
AND/OR APPLY  x patchsymm; cp Case.struct_patchsymm Case.struct


Please help me.
With regards
KKHAN___
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Re: [Wien] Need Help please

[tran]

Look at page 117 of the UG:
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf

Usually, we don't need to care about Gmax since 12 is good enough in
most cases.

On Mon, 10 Mar 2014, kalsoom Khan wrote:


Dear All
Why we use Gmax=12 in our calculation, Please explain me what it means,
(i.e. i don't know the Gmax)
With regards
kalsoom



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[Wien] Need Help please

[kalsoom Khan]

Dear All
Why we use Gmax=12 in our calculation, Please explain me what it means, (i.e. i 
don't know the Gmax)
With regards
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Re: [Wien] Need help

[Lawal Mohammed]

Dear Dr. H.A.Rahnamaye Aliabad,

Thank you for your help. I did that, but still I am having issues. I was 
prompted to 

give x and y-offset scaling factors (in units of d12)

The question is that I don't know what x and y-offset scaling factors are. If 
you can explain further I will be grateful.
With regards
Lawal







On Wednesday, January 8, 2014 2:58 PM, hossien rahnama  
wrote:
 
Dear Lawal,
You have to run in Terminal as a separate command.
Yours,
Rahnama
 
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:rahn...@hsu.ac.ir



On Wednesday, January 8, 2014 8:46 AM, Lawal Mohammed 
 wrote:
 
Dear Developers and users,
>I have got a problem. I am using wien2k 11 version. I don't know where to 
>locate rhomb_in5 program in w2web. Can someone please help on how to use the 
>program?  
>Regards
>Lawal
>
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>

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Re: [Wien] Need help

[hossien rahnama]

Dear Lawal,
You have to run in Terminal as a separate command.
Yours,
Rahnama
 
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:rahn...@hsu.ac.ir



On Wednesday, January 8, 2014 8:46 AM, Lawal Mohammed 
 wrote:
 
Dear Developers and users,
>I have got a problem. I am using wien2k 11 version. I don't know where to 
>locate rhomb_in5 program in w2web. Can someone please help on how to use the 
>program?  
>Regards
>Lawal
>
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[Wien] Need help

[Lawal Mohammed]

Dear Developers and users,
I have got a problem. I am using wien2k 11 version. I don't know where to 
locate rhomb_in5 program in w2web. Can someone please help on how to use the 
program?  
Regards
Lawal
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Re: [Wien] Need help please

[Luis Ogando]

Dear Khan,

   Take a look on section 12 (Trouble Shooting) of the User's Guide. It
will give you some hints on this problem.
   Good luck !
  Luis


2013/11/7 kalsoom Khan 

> Respected all
> I am runing the scf for mBJ but this give me the error "x lapw1.error"
> when i checked that error so this was written
>
> **  Error in Parallel LAPW1
> **  LAPW1 STOPPED at Wed Apr 10 19:29:04 CEST 2013
> **  check ERROR FILES!
> Error in LAPW1
>  'SELECT' - no energy limits found for L= 1
>  'SELECT' - E-bottom   -1.51200   E-top -200.0
> Error in LAPW1
>  'SELECT' - no energy limits found for L= 1
>  'SELECT' - E-bottom   -1.51200   E-top -200.0
> Error in LAPW1
>  'SELECT' - no energy limits found for L= 1
>  'SELECT' - E-bottom   -1.51200   E-top -200.0
> Error in LAPW1
>  'SELECT' - no energy limits found for L= 1
>  'SELECT' - E-bottom   -1.51200   E-top -200.0
> Error in LAPW1
>  'SELECT' - no energy limits found for L= 1
>  'SELECT' - E-bottom   -1.51200   E-top -200.0
> Error in LAPW1
>  'SELECT' - no energy limits found for L= 1
>  'SELECT' - E-bottom   -1.51200   E-top -200.0
> Error in LAPW1
>  'SELECT' - no energy limits found for L= 1
> "lapw1.error" 87L, 5002C
>
> So please help me what should i do.
> with regards
> kalsoom
>
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[Wien] Need help please

[kalsoom Khan]

Respected all
I am runing the scf for mBJ but this give me the error "x lapw1.error"
when i checked that error so this was written 


**  Error in Parallel LAPW1
**  LAPW1 STOPPED at Wed Apr 10 19:29:04 CEST 2013
**  check ERROR FILES!
Error in LAPW1
 'SELECT' - no energy limits found for L= 1
 'SELECT' - E-bottom   -1.51200   E-top -200.0
Error in LAPW1
 'SELECT' - no energy limits found for L= 1
 'SELECT' - E-bottom   -1.51200   E-top -200.0
Error in LAPW1
 'SELECT' - no energy limits found for L= 1
 'SELECT' - E-bottom   -1.51200   E-top -200.0
Error in LAPW1
 'SELECT' - no energy limits found for L= 1
 'SELECT' - E-bottom   -1.51200   E-top -200.0
Error in LAPW1
 'SELECT' - no energy limits found for L= 1
 'SELECT' - E-bottom   -1.51200   E-top -200.0
Error in LAPW1
 'SELECT' - no energy limits found for L= 1
 'SELECT' - E-bottom   -1.51200   E-top -200.0
Error in LAPW1
 'SELECT' - no energy limits found for L= 1
"lapw1.error" 87L, 5002C

So please help me what should i do.
with regards
kalsoom
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Re: [Wien] Need help

[Rocquefelte]

You have a very nice explanation in the USERGUIDE at the LAPW1 section.
RKMAX is the product between the smallest RMT in your case.struct file 
and KMAX (plane wave basis set).
If you have a standard structure (without hydrogen atoms or small atoms) 
RKMAX = 7 is fine in general.
If you have hydrogen atoms, i.e. small RMT ... thus RKMAX must be 
reduced to values of about 3-4 ...

Look at the userguide you will have all these explanations and more.

Regards

Xavier



Le 10/12/2013 9:54 AM, kalsoom Khan a écrit :

Dear All
please help me that what the parameter RMTKMAX mean? And why this 
parameter RMTKMAX is equall to 7?

with regards
Kalsoom khan


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[Wien] Need help

[kalsoom Khan]

Dear All 
please help me that what the parameter RMTKMAX mean? And why this parameter 
RMTKMAX is equall to 7?
with regards
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[Wien] need help in understanding the case.instrans file in Botlztrap code

[venkatesh chandragiri]

Dear sir,

Kindly help me to understand some of the parameters of the Bolztrap input
file  in the user guide.

In the 2nd line from the bottom in , i have seen a parameter
which is described in a short sentence as "number of fixed doping".  Is this
means, we are choosing the number of doping concentrations where the
properties could be evolved...? I think, with a predefined doping
numbers, we should also give the corresponding values of
concentrations in the below (ie. 1st line from the bottom).

The default values defined in the Botlztrap user guide are

--
2   : number of fixed dopings
1E20 -1E20: fixed doping levels in cm^-3
---

By the combinations of these two parameters, one can able to keep the
chemical potential at a fixed places (given by these concentration values)
in DOS spectrum and obtain the transport properties for corresponding
doping levels. is n't it ..?

what is the meaning of negative sign in front of concentration
values (1st line from the bottom)..? Is it represents the concentration for
electrons..? (means, holes will get +ve sign).


It is a great help for me, if you explains these parameters in terms
of their physical significance.

thanking you and looking forward to answers.


regards,

Ch. Venkatesh,
C/o. Prof. V. Srinivas,
Department of Physics & Meteorology,
IIT Kharagpur.
ph: +919445909693
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Re: [Wien] need help on plotting band structure

[venkatesh chandragiri]

Dear Gavin,

thanks for your prompt reply,

To make sure whether 3rd column is indicating the size/fatness of the
bands, i create the case.insp with two different input configurations in
line number # 11. (keeping all are same except line # 11)

As specified in the case.insp file line number # 11,

0  10.5# jatom, jtype, size  of heavier plotting

1 4 0.5 # jatom, jtype, size  of heavier
plotting


For the first case (Plotting total), i got same number (0.07000) for the
3rd column from first band index to last band index. But, for the second
case (Plotting Px for atom # 1), i got several numbers in the 3rd column in
which some of the numbers are repeating for several band indexes.

Hence, is the 3rd column indicates the fatness of the bands..?

If yes, i have another question, by seeing these numbers in the 3rd column,
how can i recognize my type of projected bands (total,s,p,px,py,pz,d...)...?


I have another problem in plotting the band structure using w2web. Here,
though i have created case.insp with two configurations in line # 11, the
observed figure is looks same in these two cases. In the First case it
shows the total bands in the figure, while in the second case, as i
mentioned to plot Px only, it should plot the Px-bands only. But, why in
the second case also plots all the bands. After editing the case.insp,
i run x spaghetti up each time...but in two cases i got same figure. can
you help me to find out the bug...?


thanks for your help,

regrads,

venkatesh



what is the meaning of these number in the 3rd column in the
case.bandsup/dn.agr file.

I think these are the circle sizes, which are used to indicate the fatness
of the bands.

__



Ch. Venkatesh,
C/o. Prof. V. Srinivas & Dr. S. K. Srivastava
Department of Physics & Meteorology,
IIT Kharagpur.
ph: +91-3222-283848 (Lab)
  +919445909693
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[Wien] need help on plotting band structure

[venkatesh chandragiri]

Dear Wein2k users,

i have successfully runs the Spaghetti calculations after getting spin
polarized scf convergence using following commands for 16 atomic based
primitive unit cell,

x lapw1 -band -c up/dn

x irrep -up/dn

x lapw2 -band -qtl -c -up/dn

Edit case.insp

x spaghetti -up/dn

I need clarification on the below two questions

*First question,*

 I want to plot the data from the band structure using my own plot program.
I have seen the details of earlier mailing list which guides how to plot
the band structure using the output data files. In one of the mailing list
it was suggested that "case.bandsup/dn.agr" gives the output data to draw
plots using our own software packages. But, in this file format the data is
written in three columns. It is understood that first and 2nd column
represents K-data and  Energy (ev) data respectively for each band (given
by the band index). But, 3rd one give some numbers named under character.
what is the meaning of these number in the 3rd column in the
case.bandsup/dn.agr file.

Similarly, in a band character plot using "case.qtlup/dn" file, for a
primitive system of 16 number of atoms it gave total 15 number of columns
for a given Band index (first column is energy in Ry, 2nd column is index
of atoms, 3-15 columns for tot,0,1,px,py,pz,2,Dz2,Dx2-y2,Dxy,Dxz,Dyz,3).
Here, in the 2nd column i have found an extra atomic number as 17 and
corresponding K value at 3rd column (tot) while other columns (4-15) are
empty. This value for K are meant for total where is it represented by 0
atom index in the DOS calculations, is n't it ?

Further, i have not understood the format of other files such as
case.energyup, case.ouput1up, case.spaghettiup_ene...can any body give
the reference/link where formats of these files explained properly as
wein2K user guide explains the format of input files.


*Second Question,*

 Though i have run successfully, x irrep -up/dn and x lapw2 -band -qtl -c
-up/dn , i have not found any colours for the band in the band structure
plot when plotted with wein2k itself. In the below i have given the details
of "case.insp" file which is input for Spaghettiup/dn.

--
### Figure configuration
 5.0   3.0 # paper offset of plot
20.0  15.0 # xsize,ysize [cm]
 1.0   4   # major ticks, minor ticks
 1.0   1   # character height, font switch
 1.1   24  # line width, line switch, color switch
### Data configuration
-1.0  1.0  2  # energy range, energy switch (1:Ry, 2:eV)
3  0.73717  # Fermi switch,  Fermi-level (in Ry
units)
1   999# number of bands for heavier plotting
1,1
0  10.5# jatom, jtype, size  of heavier plotting

-

can anybody help me out to sort out this problem

thanks in advance and looking forward to your replies,


with regards,

Ch. Venkatesh,
C/o. Prof. V. Srinivas & Dr. S. K. Srivastava
Department of Physics & Meteorology,
IIT Kharagpur.
ph: +91-3222-283848 (Lab)
  +919445909693
___
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] need help

[Lyudmila Dobysheva]

19.02.2013 09:22, idris.09 idris wrote:
> I am not able to install Wien2k 12 on ubuntu.
> i want to install wien2k 12 on my laptop in ubuntu. i have downloaded
> intel composer latest version. could u help me by giving some tips. i
> have already tried but failed.

Dear Idris,

I have tried to help you but failed.

P.S. Look in the mailing list how to ask an understandable question. You 
are to describe every detail in the process.

Best wishes
   Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax)
E-mail: lyu at ftiudm.ru
 lyuka17 at mail.ru (office) lyuka17 at gmail.com (home)
Skype:  lyuka17 (home), lyuka18 (office)
http://fti.udm.ru/content/view/25/103/lang,english/
--

[Wien] need help

[idris.09 idris]

dear wien2k users
I am not able to install Wien2k 12 on ubuntu.
i want to install wien2k 12 on my laptop in ubuntu. i have downloaded intel
composer latest version. could u help me by giving some tips. i have
already tried but failed.
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[Wien] need help

[Peter Blaha]

The procedure you describe is absolutely correct, but one word of warning:

I have not checked experimental papers, but if they say Co2MnAl has SG 225
it can only mean that Mn and Al are disordered, i.e. both have an occupancy
of 0.5 (at each of the "8c" positions). Something like this cannot be used
in theoretical simulations, because at a certain position only ONE particular
atom can sit.
The first and simplest way out is what was described below, namely removing the
"spacegroup" and selecting "F" centered lattice, and additionally "split" the 
positions
putting a Cr at one and Al on the other side. Consequently, this would lead to
SG 216.  But remember: if experiment says it is SG 225, this cell is probably 
not a good
approximation to it as it corresponds to a particular ordering, which is
apparently not present.

The proper way would be to create a bigger "supercell" and distribute the atoms
"randomly" (and to investigate the effect of order/disorder).

Now to your particular question:
 > I have a general question here that goes beyond this topic.  If sgroup 
 > reduces the cell, should we stay with the spacegroup (F in this case) or use 
 > the reduced cell?  I
 > think one should stay with spacegroup F, because the calculation from the 
 > reduced cell would be different.  If haven't got around to doing some 
 > calculations to test this.
 > If the reduced cell gives the same results, this would likely be preferred 
 > as the simulation would likely be faster using symmetry.  Any comment on 
 > this would be 
appreciated.

If sgroup REDUCES the cell, you MUST follow this recommendation. Otherwise you 
will get problems
in symmetry (or at latest in dstart (cannot find rotation matrix ...)).

Take a FCC Cu lattice, create a "P" 1x1x1 supercell. This generates a 4 atom 
cell (0,0,0),(.5,.5,0)
and two more permutations.
nn will find that all 4 atoms have identical distances and thus make them 
equivalent (MULT=4)
sgroup will find that the actual lattice is FCC and SG 225, reducing the cell 
by 4 with just
one atom at (0,0,0) (back to the original FCC cell).  If you neglect sgroup,
symmetry will probably complain that MULT not correct, because the symmetry 
operations and multiplicities
are not compatible with each other.

There could be other cases, where sgroup does NOT REDUCE the cell, but CHANGES 
the lattice; eg. from a
FCC lattice to R or B,... In such cases, you may neglect sgroup and stay in the 
original lattice.
However, crosscheck that sgroup did not change the number of non-equivalent 
sites nor their multiplicities.
(It has the same total number of atoms in the cell, only the lattice (and maybe 
thus also a,c,b,angles)
has changed to go to a "standard crystallographic" setting.
In addition, symmetry must give the same NUMBER of symmetry operations as 
sgroup.



Am 14.01.2013 20:49, schrieb Gavin Abo:
> Someone, please correct me if I'm wrong.
>
> For example, let full heusler Co2MnAl with 225 spacegroup be:
>
> a = b = c = 5.694 angstrom
> alpha = beta = gamma = 90 deg
> Co (0,0,0) and (0.5,0.5,0.5)
> Mn (0.25,0.25,0.25)
> Al (0.75,0.75,0.75)
>
> In StructGen, spacegroup 225 is selected.  Then, the following is used:
>
> a = b = c = 5.694 angstrom
> alpha = beta = gamma = 90 deg
> Co 1 (0,0,0)
> Co 2 (0.5,0.5,0.5)
> Mn (0.25,0.25,0.25)
>
> The struct file is saved.
>
> StructGen uses inequivalent positions.  The positions Mn (0.25,0.25,0.25) and 
> Al (0.75,0.75,0.75) are equivalent in spacegroup 225, so we cannot place Al 
> (0.75,0.75,0.75)
> in spacegroup 225. StructGen is then used to edit the saved struct file.  
> Spacegroup F is selected, Save Structure, continue editing, and position 
> (0.75,0.75,0.75) is
> "split".  The Z value is deleted and renamed from Mn to Al for position 
> (0.75,0.75,0.75).  The structure file is saved.  In xcrysden, the spacegroup 
> 225 structure with Mn
> in all 8c (0.25,0.25,0.25) sites looks the same as the spacegroup F structure 
> except half the 8c sites are now occupied by Mn at (0.25,0.25,0.25) and the 
> other by half by
> Al atoms at (0.75,0.75,0.75).
>
> I have a general question here that goes beyond this topic.  If sgroup 
> reduces the cell, should we stay with the spacegroup (F in this case) or use 
> the reduced cell?  I
> think one should stay with spacegroup F, because the calculation from the 
> reduced cell would be different.  If haven't got around to doing some 
> calculations to test this.
> If the reduced cell gives the same results, this would likely be preferred as 
> the simulation would likely be faster using symmetry.  Any comment on this 
> would be appreciated.
>
> This particular case doesn't seem to be a good example, because the cell is 
> not reduced by sgroup finding spacegroup 216 that looks equivalent to the 
> spacegroup F
> structure.  I'm still learning, so hope that makes sense.
>
> On 1/14/2013 6:05 AM, idris.09 idris wrote:
>> Dear user of wien2k i need help as i am not able to define a structure file 
>> for fu

[Wien] need help

[idris.09 idris]

Dear user of wien2k i need help as i am not able to define a structure file
for full heusler alloy X2YZ (space group 225) type structure. where x is at
(000) and (1/2,1/2,1/2, ). Y atoms at (1/4,1/4,1/4) and Z atoms occupy
(3/4,3/4,3/4) positions. when i define these positions and click to view
structure it displays wrong structure. however it define the same structure
for space group 216. but i need the structure file with space group 225.
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[Wien] need help

[Gavin Abo]

Someone, please correct me if I'm wrong.

For example, let full heusler Co2MnAl with 225 spacegroup be:

a = b = c = 5.694 angstrom
alpha = beta = gamma = 90 deg
Co (0,0,0) and (0.5,0.5,0.5)
Mn (0.25,0.25,0.25)
Al (0.75,0.75,0.75)

In StructGen, spacegroup 225 is selected.  Then, the following is used:

a = b = c = 5.694 angstrom
alpha = beta = gamma = 90 deg
Co 1 (0,0,0)
Co 2 (0.5,0.5,0.5)
Mn (0.25,0.25,0.25)

The struct file is saved.

StructGen uses inequivalent positions.  The positions Mn 
(0.25,0.25,0.25) and Al (0.75,0.75,0.75) are equivalent in spacegroup 
225, so we cannot place Al (0.75,0.75,0.75) in spacegroup 225.  
StructGen is then used to edit the saved struct file.  Spacegroup F is 
selected, Save Structure, continue editing, and position 
(0.75,0.75,0.75) is "split".  The Z value is deleted and renamed from Mn 
to Al for position (0.75,0.75,0.75).  The structure file is saved.  In 
xcrysden, the spacegroup 225 structure with Mn in all 8c 
(0.25,0.25,0.25) sites looks the same as the spacegroup F structure 
except half the 8c sites are now occupied by Mn at (0.25,0.25,0.25) and 
the other by half by Al atoms at (0.75,0.75,0.75).

I have a general question here that goes beyond this topic.  If sgroup 
reduces the cell, should we stay with the spacegroup (F in this case) or 
use the reduced cell?  I think one should stay with spacegroup F, 
because the calculation from the reduced cell would be different.  If 
haven't got around to doing some calculations to test this.  If the 
reduced cell gives the same results, this would likely be preferred as 
the simulation would likely be faster using symmetry.  Any comment on 
this would be appreciated.

This particular case doesn't seem to be a good example, because the cell 
is not reduced by sgroup finding spacegroup 216 that looks equivalent to 
the spacegroup F structure.  I'm still learning, so hope that makes sense.

On 1/14/2013 6:05 AM, idris.09 idris wrote:
> Dear user of wien2k i need help as i am not able to define a structure 
> file for full heusler alloy X2YZ (space group 225) type structure. 
> where x is at (000) and (1/2,1/2,1/2, ). Y atoms at (1/4,1/4,1/4) and 
> Z atoms occupy (3/4,3/4,3/4) positions. when i define these positions 
> and click to view structure it displays wrong structure. however it 
> define the same structure for space group 216. but i need the 
> structure file with space group 225.
>

[Wien] Need Help In BoltzTrap Code

[Gregory Pomrehn]

The third line of case.intrans lets you specify the range of values for the
chemical potential.  If the third line starts with "0.0 0.01 0.25" then it
will calculate the transport properties for a chemical potential of 0.0 +/-
0.25 in increments of 0.01 and this will be given in the 1st column of
case.trace.   Each iteration for a given chemical potential likely
corresponds to a different temperature, which changes the fermi integrals.
 If you are looking for properties as a function of chemical potential,
then you will need to extract each row for a given temperature (column 2).

Greg


On Tue, Oct 9, 2012 at 3:31 AM, SANJAY KUMAR SINGH wrote:

> * Dear Gregory Pomrehn* and all wien2k users,
>
> Thank you so much for kind and quick reply. My last question was that, As
> you know in case.trace file there is lots of data in which all transport
> coefficient are given in different column in  given temperature range. So
> my question is that which  data we should take last one (last iteration) or
> first one from case.trace file in given temperature range ?. And how can we
> say that* (chemical potential)?* = Ef (fermi enrgy) as you told in
> earlier reply if it is synonymous then how can we calculate different
> transport coefficient at different chemical potential ? Because  I am
> getting fixed value  in case.trace file for Ef.  Then how can we plot
> different transport coefficient* with variation with  ?. Kindly give your
> guidance regarding this. *I will be remain grateful to you*. Please give
> comment.
>
>
>
> Regards,
>
> Sanjay
>
>
>
> *
>
> *"DO HELP WHO NEED HELP"*
>
> *
>
> *
>
> *SANJAY KUMAR SINGH*
>
> SCHOOL OF STUDIES IN PHYSICS
>
> JIWAJI UNIVERSITY, GWALIOR - 474 011
>
> MADHYA PRADESH, INDIA
>
> Mobile : +91-9229979962
>
> PHONE  : +91-751-2442781,  (Office)
>
>  FAX  : +91-751-2442784
>
>
>
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[Wien] Need Help In BoltzTrap Code

[SANJAY KUMAR SINGH]

* Dear Gregory Pomrehn* and all wien2k users,

Thank you so much for kind and quick reply. My last question was that, As
you know in case.trace file there is lots of data in which all transport
coefficient are given in different column in  given temperature range. So
my question is that which  data we should take last one (last iteration) or
first one from case.trace file in given temperature range ?. And how can we
say that* (chemical potential)?* = Ef (fermi enrgy) as you told in earlier
reply if it is synonymous then how can we calculate different transport
coefficient at different chemical potential ? Because  I am getting fixed
value  in case.trace file for Ef.  Then how can we plot different transport
coefficient* with variation with  ?. Kindly give your guidance regarding
this. *I will be remain grateful to you*. Please give comment.



Regards,

Sanjay



*

*"DO HELP WHO NEED HELP"*

*

*

*SANJAY KUMAR SINGH*

SCHOOL OF STUDIES IN PHYSICS

JIWAJI UNIVERSITY, GWALIOR - 474 011

MADHYA PRADESH, INDIA

Mobile : +91-9229979962

PHONE  : +91-751-2442781,  (Office)

FAX  : +91-751-2442784
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[Wien] Need Help In BoltzTrap Code

[SANJAY KUMAR SINGH]

Respected G. K. H Madsen Sir and All Wien2k Users,

I am trying to compute Transport properties by using BoltzTrap code. I have
successfully installed this code. When I tried  for run test for CoSb3 I
got case.trace, case.condtence file and case.halttence etc.  file in which
output is written. I am unable to find the value of chemical potential in
all file while in manual page no. 4 given that first column of the
case.trace file is ? (chemical potential) but I found Ef(Ry) in all output
file instead of ?. Similarly, in column 6 i found s/? instead of ?/?. And
what is the meaning of NOCALC  in case.intrans file can any one give detail
description. Which data should we take from case.intrans first iteration
data or last iteration.

Please help regarding this. I will be very grateful to you all.



Regards,

Sanjay



*"DO HELP WHO NEED HELP"*

*

*

*SANJAY KUMAR SINGH*

SCHOOL OF STUDIES IN PHYSICS

JIWAJI UNIVERSITY,
 GWALIOR - 474 011
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[Wien] Need Help In BoltzTrap Code

[Gregory Pomrehn]

In this case Ef (Fermi energy) and chemical potential (mu) are synonymous
and s/T probably stands for Sigma/Tau.  The data in each column is as you
would expect.

NOCALC can be used if you are restarting a calculation and can read the
expansion coefficients from file.

I don't understand your last question.

Greg


On Mon, Oct 8, 2012 at 3:18 AM, SANJAY KUMAR SINGH wrote:

> Respected G. K. H Madsen Sir and All Wien2k Users,
>
> I am trying to compute Transport properties by using BoltzTrap code. I have
> successfully installed this code. When I tried  for run test for CoSb3 I
> got case.trace, case.condtence file and case.halttence etc.  file in which
> output is written. I am unable to find the value of chemical potential in
> all file while in manual page no. 4 given that first column of the
> case.trace file is ? (chemical potential) but I found Ef(Ry) in all output
> file instead of ?. Similarly, in column 6 i found s/? instead of ?/?. And
> what is the meaning of NOCALC  in case.intrans file can any one give detail
> description. Which data should we take from case.intrans first iteration
> data or last iteration.
>
> Please help regarding this. I will be very grateful to you all.
>
>
>
> Regards,
>
> Sanjay
>
>
>
> *"DO HELP WHO NEED HELP"*
>
> *
>
> *
>
> *SANJAY KUMAR SINGH*
>
> SCHOOL OF STUDIES IN PHYSICS
>
> JIWAJI UNIVERSITY,
>  GWALIOR - 474 011
>
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
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[Wien] Need Help to insstall wien2k

[EGUCHI Gaku]

Dear Gavin Abo, SANJAY KUMAR SINGH and WIEN2k users,

The reference
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-November/015788.html

that I have wrote is for 64-bit version, and if one want to install on 
32-bit system,
use gcc instead of icc, or it would be failed.

Please note that the calculation itself give correct results, but only 1 
core is used for
the calculation. At present I have no idea how to activate the all cores.

Best,
Gaku Eguchi


(12/01/18 15:48), Gavin Abo wrote:
> Update 3 rather than 1 is suggested.
>
> For update 3 (or update 1) installed in the default location, set the 
> environmental variables for ifort and mkl with the following line in 
> your .bashrc for 64-bit:
>
> source /opt/intel/composerxe-2011/bin/compilervars.sh intel64
>
> Only if you are using Intel's icc compiler (instead of an alternative 
> like gcc), then you will have to find the necessary script file 
> somewhere under "/opt/intel" and source it in the .bashrc as well.
>
> For "specify a system", use "LINUX (Intel ifort 12.0 compiler + mkl)" 
> for Composer XE 2011 when running ./siteconfig.  Then, the default 
> compiler settings that Wien2k suggests should work.
>
> If one has time and are willing to figure it out on their own, one 
> should be able to compile blas and lapack found in the interfaces 
> folder (e.g., /opt/intel/composerxe-2011.3.174/mkl/interfaces/) for 
> their system, then modify the compiler settings to use them rather 
> than letting it use the prebuilt ones by Intel.
>
> Of note, a quote from 
> http://www.ehow.com/about_6720668_32-bit-vs_-64-bit.html:
>
> "If you have less than 4 GB of RAM, moving to 64-bit could actually 
> decrease system performance."
>
> Seeing now that you only have 3 GB of RAM, these means you "might" 
> benefit from using Ubuntu 10.04 LTS 32 bit.
>
> I suggest you reference the following Ubuntu 11.04 install 
> instructions, installing on Ubuntu 10.04 should be very similar (if 
> you had checked or followed the mailing list you should have found this):
>
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-November/015788.html
>  -Correction: 4-3. gunzip *.gz
>
> On 1/17/2012 9:11 PM, SANJAY KUMAR SINGH wrote:
>> Respected Prof. Peter Blaha and all wien2k users,
>>
>> I am installing wien2k on Ubuntu 10.04 LTS 64 bit. The FORTRAN 
>> composer XE 2011 update 1 has been installed.
>> I am installing on Dell  inspiron N4110  Intel((R) core(TM) i3 2330M 
>> CPU @ 2.2 GHz 3 GB RAM 64 bit operating system.
>> Can any one guide me to give correct settings in .bashrc and settings 
>> in compilations.
>> I am waiting for your kind response.
>>  I will be very grateful to you all.
>>
>> With Regards,
>>
>>
>>
>> /SANJAY KUMAR SINGH/
>> SCHOOL OF STUDIES IN PHYSICS
>> JIWAJI UNIVERSITY
>> GWALIOR - 474 011 (M.P.),INDIA
>> Mobile : +91-9229979962
>> PHONE  : +91-751-2442781  (Office)
>> FAX  : +91-751-2442784
>>
>>
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


-- 

Gaku Eguchi
Department of Physics, Graduate School of Science, Kyoto University
Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan
Laboratory  TEL   : +81-75-753-3744
E-mail : geguchi at scphys.kyoto-u.ac.jp
http://www.ss.scphys.kyoto-u.ac.jp/index.html.en


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[Wien] Need Help to insstall wien2k

[susanta mohanta]

here I am providing you my .bashrc and compilation options.

 BABEL_DIR=/root/Babel/babel-1.1

export BABEL_DIR

#

PATH="/opt/intel/Compiler/11.1/072/bin/intel64:${PATH}"

PATH="/opt/intel/Compiler/11.1/072/mkl/tools/environment/mklvars64.sh:${PATH}"



 #

MANPATH="/opt/intel/Compiler/11.1/072/man:${MANPATH}"

export MANPATH

#

LD_LIBRARY_PATH="/opt/intel/Compiler/11.1/072/lib/intel64:${LD_LIBRARY_PATH}"


LD_LIBRARY_PATH="/opt/intel/Compiler/11.1/072/idb/lib/intel64:${LD_LIBRARY_PATH}"


LD_LIBRARY_PATH="/opt/intel/Compiler/11.1/072/mkl/lib/em64t:${LD_LIBRARY_PATH}"


export LD_LIBRARY_PATH

#


 INCLUDE="/opt/intel/Compiler/11.1/072/include:${INCLUDE}"

INCLUDE="/opt/intel/Compiler/11.1/072/mkl/include:${INCLUDE}"

export INCLUDE

#

INTEL_LICENSE_FILE="/opt/intel/licenses"

export INTEL_LICENSE_FILE


compiler options:

current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback

current:LDFLAGS:-L/opt/intel/Compiler/11.1/072/lib/intel64 -lsvml -openmp
-lpthread

current:R_LIBS:-L/opt/intel/Compiler/11.1/072/mkl/lib/em64t
-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread

please see the Gerhard's compilation notes carefully. Though Composer XE
2011 compiles properly, I prefer a lower version like 11.1.072

Please configure according to your PC and operating system.

regards
susanta

2012/1/18 SANJAY KUMAR SINGH 

> Respected Prof. Peter Blaha and all wien2k users,
>
> I am installing wien2k on Ubuntu 10.04 LTS 64 bit. The FORTRAN composer XE
> 2011 update 1 has been installed.
> I am installing on Dell  inspiron N4110  Intel((R) core(TM) i3 2330M CPU @
> 2.2 GHz 3 GB RAM 64 bit operating system.
> Can any one guide me to give correct settings in .bashrc and settings in
> compilations.
> I am waiting for your kind response.
>  I will be very grateful to you all.
>
> With Regards,
>
>
>
> *SANJAY KUMAR SINGH*
> SCHOOL OF STUDIES IN PHYSICS
> JIWAJI UNIVERSITY
> GWALIOR - 474 011 (M.P.),INDIA
>  Mobile : +91-9229979962
> PHONE  : +91-751-2442781  (Office)
> FAX  : +91-751-2442784
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
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[Wien] Need Help to insstall wien2k

[SANJAY KUMAR SINGH]

Respected Prof. Peter Blaha and all wien2k users,

I am installing wien2k on Ubuntu 10.04 LTS 64 bit. The FORTRAN composer XE
2011 update 1 has been installed.
I am installing on Dell  inspiron N4110  Intel((R) core(TM) i3 2330M CPU @
2.2 GHz 3 GB RAM 64 bit operating system.
Can any one guide me to give correct settings in .bashrc and settings in
compilations.
I am waiting for your kind response.
 I will be very grateful to you all.

With Regards,



*SANJAY KUMAR SINGH*
SCHOOL OF STUDIES IN PHYSICS
JIWAJI UNIVERSITY
GWALIOR - 474 011 (M.P.),INDIA
Mobile : +91-9229979962
PHONE  : +91-751-2442781  (Office)
FAX  : +91-751-2442784
-- next part --
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[Wien] Need Help to insstall wien2k

[Gavin Abo]

Update 3 rather than 1 is suggested.

For update 3 (or update 1) installed in the default location, set the 
environmental variables for ifort and mkl with the following line in 
your .bashrc for 64-bit:

source /opt/intel/composerxe-2011/bin/compilervars.sh intel64

Only if you are using Intel's icc compiler (instead of an alternative 
like gcc), then you will have to find the necessary script file 
somewhere under "/opt/intel" and source it in the .bashrc as well.

For "specify a system", use "LINUX (Intel ifort 12.0 compiler + mkl)" 
for Composer XE 2011 when running ./siteconfig.  Then, the default 
compiler settings that Wien2k suggests should work.

If one has time and are willing to figure it out on their own, one 
should be able to compile blas and lapack found in the interfaces folder 
(e.g., /opt/intel/composerxe-2011.3.174/mkl/interfaces/) for their 
system, then modify the compiler settings to use them rather than 
letting it use the prebuilt ones by Intel.

Of note, a quote from 
http://www.ehow.com/about_6720668_32-bit-vs_-64-bit.html:

"If you have less than 4 GB of RAM, moving to 64-bit could actually 
decrease system performance."

Seeing now that you only have 3 GB of RAM, these means you "might" 
benefit from using Ubuntu 10.04 LTS 32 bit.

I suggest you reference the following Ubuntu 11.04 install instructions, 
installing on Ubuntu 10.04 should be very similar (if you had checked or 
followed the mailing list you should have found this):

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-November/015788.html
  -Correction: 4-3. gunzip *.gz

On 1/17/2012 9:11 PM, SANJAY KUMAR SINGH wrote:
> Respected Prof. Peter Blaha and all wien2k users,
>
> I am installing wien2k on Ubuntu 10.04 LTS 64 bit. The FORTRAN 
> composer XE 2011 update 1 has been installed.
> I am installing on Dell  inspiron N4110  Intel((R) core(TM) i3 2330M 
> CPU @ 2.2 GHz 3 GB RAM 64 bit operating system.
> Can any one guide me to give correct settings in .bashrc and settings 
> in compilations.
> I am waiting for your kind response.
>  I will be very grateful to you all.
>
> With Regards,
>
>
>
> /SANJAY KUMAR SINGH/
> SCHOOL OF STUDIES IN PHYSICS
> JIWAJI UNIVERSITY
> GWALIOR - 474 011 (M.P.),INDIA
> Mobile : +91-9229979962
> PHONE  : +91-751-2442781  (Office)
> FAX  : +91-751-2442784
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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[Wien] Need help regarding Wien2k installtion

[SANJAY KUMAR SINGH]

Respected All wien2k users,

First of all Happy new Year and Happy makar sankaranti.

May I request you to kindly  help me to install wien2k ?
I recently purchased a Dell core i3 laptop 64 bit. Now I want to install
wien2k on this laptop.
I want to install wien2k on ubuntu. Which version of  ubuntu, IFC, MKL and
wien2k would be better.
Please give any information regarding this.
I shall always remain very grateful to you all.




With Regards,

*SANJAY KUMAR SINGH*
SCHOOL OF STUDIES IN PHYSICS
JIWAJI UNIVERSITY
GWALIOR - 474 011 (M.P.),INDIA
Mobile : +91-9229979962
PHONE  : +91-751-2442781  (Office)
FAX  : +91-751-2442784
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[Wien] Need help regarding Wien2k installtion

[Gavin Abo]

*Ubuntu 10.04 Long Term Support - 64 bit version*:

http://www.ubuntu.com/download/ubuntu/download

Note: Intel Fortran Composer XE with latest Ubuntu 11.10 is unsupported, 
you can use at your own risk.

*For IFC and MKL, Intel Fortran Composer XE update 3 (or 4) is recommend 
for "Intel processors"*.  Use latest or other Composer XE versions at 
your own risk, because certain ones have been reported not to work right 
on Wien2k  (as previously mentioned in the mailing list).

Note: Using Update 8 'seems' to work fine for "AMD processors".

*Use latest version of Wien2k from the website.*

Kind Regards,

Gavin

On 1/14/2012 9:44 PM, SANJAY KUMAR SINGH wrote:
> Respected All wien2k users,
>
> First of all Happy new Year and Happy makar sankaranti.
>
> May I request you to kindly  help me to install wien2k ?
> I recently purchased a Dell core i3 laptop 64 bit. Now I want to 
> install wien2k on this laptop.
> I want to install wien2k on ubuntu. Which version of  ubuntu, IFC, MKL 
> and wien2k would be better.
> Please give any information regarding this.
> I shall always remain very grateful to you all.
>
>
>
> With Regards,
>
> /SANJAY KUMAR SINGH/
> SCHOOL OF STUDIES IN PHYSICS
> JIWAJI UNIVERSITY
> GWALIOR - 474 011 (M.P.),INDIA
> Mobile : +91-9229979962
> PHONE  : +91-751-2442781  (Office)
> FAX  : +91-751-2442784
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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