Re: [Wien] (no subject)

2019-07-22 Thread Gavin Abo
Consider trying and using WIEN2k 19.1, because on the WIEN2k updates 
page [1] you can see several improvements and fixes have been made to 
the spin orbit code since WIEN2k 17.1.


For example, intel-18.0.1 is a recent ifort compiler.  For SRC_lapwso 
under VERSION_18.1: 1.6.2018, you should see:


get_nloat.f (*fix for read-bug* of unformatted files with recent ifort)

[1] http://susi.theochem.tuwien.ac.at/reg_user/updates/

On 7/22/2019 7:23 AM, Aamir Shafique wrote:


Hello,
I have installed Wien2k 17.1 with compiler intel-18.0.1.
- Normal SCF cycles completed successfully using SCAN meta-GGA or 
PBE-GGA.

- SOC was initiated from the command line using initso_lapw
but I got the following error message:
lapwso lapwso.def   failed

>   stop error

*With Best Regards, *

*Aamir Shafique
*

*-*
*Postdoctoral fellow*

*Physical Sciences and Engineering*

*+King Abdullah University of Science and Technology *

Thuwal 23955, Saudia Arabia.

(*Direct*- +966  54  5351602

**Email* – aamir.shafi...@kaust.edu.sa 
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Re: [Wien] (no subject)

2019-07-22 Thread tran

In lapwso.def, the files used by the lapwso program are listed.
Are all these files present in your directory and not empty?

F. Tran

On Monday 2019-07-22 15:23, Aamir Shafique wrote:


Date: Mon, 22 Jul 2019 15:23:53
From: Aamir Shafique 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] (no subject)


Hello,
I have installed Wien2k 17.1 with compiler intel-18.0.1.

- Normal SCF cycles completed successfully using SCAN meta-GGA or PBE-GGA.

- SOC was initiated from the command line using initso_lapw
but I got the following error message:
lapwso lapwso.def   failed


  stop error


With Best Regards,

 

Aamir Shafique

-
Postdoctoral fellow

Physical Sciences and Engineering

+ King Abdullah University of Science and Technology

Thuwal 23955, Saudia Arabia.

( Direct - +966  54  5351602

* Email – aamir.shafi...@kaust.edu.sa


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Re: [Wien] (no subject)

2019-04-22 Thread Peter Blaha

Did you execute irrep (probably for a non-symmorphic SG) ??

rm case.irrepbeforex spaghetti

Am 22.04.2019 um 10:56 schrieb Mansouri Tahar:

Dear all,

I am running optimization of the Fe-Si structure under a cubic symmetry.

After performing volume cell optimization I tried to calculated the 
electronic properties especially the band structure. Unfortunately I 
have got the following error message:


ERROR: incorrect classes

0.4u 0.0s 0:00.47 100.0% 0+0k 0+408io 0pf+0w

Please note that I have not included the magnetic properties of Fe in my 
calculation.


Thank you for your help


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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
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha- 


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Re: [Wien] (no subject)

2019-03-12 Thread Laurence Marks
RKMAX is well described in the User Guide.

In general I don't hold the hands of people doing simple calculations such
as a GaN supercell, and I don't think other people will either -- unless
you want to pay?

Research involves working things out for yourself, and only asking the
harder questions as relevant.

On Tue, Mar 12, 2019 at 9:57 AM umbreenrasheed 
wrote:

> Thanks for your kind reply.
> I am trying to run GaN supercell with 12 parallel processors. But want to
> know about k points for this.
> Please also guide me about RTMAX
>
>  Original message 
> From: Laurence Marks 
> Date: 3/12/19 7:34 PM (GMT+05:00)
> To: A Mailing list for WIEN2k users 
> Subject: Re: [Wien] (no subject)
>
> The number of k-points needed depends upon:
> a) Whether you are doing a pre-convergence, e.g. MSR1a or a final
> convergence.
> b) The size of the cell
> c) Whether you have a metal or an insulator (partially occupied states at
> E_F)
> d) The atomic number -- high Z can converge worse -- and whether you have
> d/f electrons.
>
> I would estimate that for a metal something like a k-point density of 50
> nm^3 is good for reasonable precision. Divide by 2-4 for an insulator,
> divide by 2-4 for pre-convergence and perhaps multiply by 2-4 for phonons
> or high precision.
>
> So long as memory is not an issue, you should try and divide the k-points
> across cores/nodes in an even fashion. It will also depend upon whether mpi
> or threading is better on your system, this seems to vary. It is hard to
> make clean statements without more information.
>
> For a small problem (e.g. RKM=200-500) I would tend to distribute with 1-2
> cores per k-point, e.g. use
> 1:node1
> 1:node1
> 1:node1
> 1:node1
>
> In .machines. (Add a :2 after the node1 to use mpi.) For a larger problem
> (e.g. RKM+12000) you probably want to just run one process. For a very
> large problem, e.g. RKM=3 -- get access to a larger cluster!
>
> Experiment.
>
>
> On Tue, Mar 12, 2019 at 8:34 AM umbreenrasheed 
> wrote:
>
>> How many k points should be selected for 8 parallel processors selection
>> in wein2k..
>> What is general relation between the two?
>>
>
>
> --
> 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 ; Corrosion in 4D:
> MURI4D.numis.northwestern.edu
> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent=DwMGaQ=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=KScdO-7lyX_mw6Eoehq4OKL6k9Q-BUJMbO0pizP1iCY=Mw8WSKEEH1kbDakoqWq_PysInzFGvfLDl98Gbafpd7Q=>
> Co-Editor, Acta Cryst A
>


-- 
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 ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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Re: [Wien] (no subject)

2019-03-12 Thread umbreenrasheed
Thanks for your kind reply.I am trying to run GaN supercell with 12 parallel 
processors. But want to know about k points for this.Please also guide me about 
RTMAX 
 Original message From: Laurence Marks 
 Date: 3/12/19  7:34 PM  (GMT+05:00) To: A Mailing 
list for WIEN2k users  Subject: Re: [Wien] (no 
subject) 
The number of k-points needed depends upon:a) Whether you are doing a 
pre-convergence, e.g. MSR1a or a final convergence.b) The size of the cellc) 
Whether you have a metal or an insulator (partially occupied states at E_F)d) 
The atomic number -- high Z can converge worse -- and whether you have d/f 
electrons.
I would estimate that for a metal something like a k-point density of 50 nm^3 
is good for reasonable precision. Divide by 2-4 for an insulator, divide by 2-4 
for pre-convergence and perhaps multiply by 2-4 for phonons or high precision.
So long as memory is not an issue, you should try and divide the k-points 
across cores/nodes in an even fashion. It will also depend upon whether mpi or 
threading is better on your system, this seems to vary. It is hard to make 
clean statements without more information.
For a small problem (e.g. RKM=200-500) I would tend to distribute with 1-2 
cores per k-point, e.g. use1:node11:node11:node11:node1
In .machines. (Add a :2 after the node1 to use mpi.) For a larger problem (e.g. 
RKM+12000) you probably want to just run one process. For a very large problem, 
e.g. RKM=3 -- get access to a larger cluster!
Experiment.

On Tue, Mar 12, 2019 at 8:34 AM umbreenrasheed  wrote:





How many k points should be selected for 8 parallel processors selection in 
wein2k..
What is general relation between the two?




-- 
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 ; Corrosion in 4D: 
MURI4D.numis.northwestern.eduPartner of the CFW 100% program for gender equity, 
www.cfw.org/100-percentCo-Editor, Acta Cryst A
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Re: [Wien] (no subject)

2019-03-12 Thread Laurence Marks
The number of k-points needed depends upon:
a) Whether you are doing a pre-convergence, e.g. MSR1a or a final
convergence.
b) The size of the cell
c) Whether you have a metal or an insulator (partially occupied states at
E_F)
d) The atomic number -- high Z can converge worse -- and whether you have
d/f electrons.

I would estimate that for a metal something like a k-point density of 50
nm^3 is good for reasonable precision. Divide by 2-4 for an insulator,
divide by 2-4 for pre-convergence and perhaps multiply by 2-4 for phonons
or high precision.

So long as memory is not an issue, you should try and divide the k-points
across cores/nodes in an even fashion. It will also depend upon whether mpi
or threading is better on your system, this seems to vary. It is hard to
make clean statements without more information.

For a small problem (e.g. RKM=200-500) I would tend to distribute with 1-2
cores per k-point, e.g. use
1:node1
1:node1
1:node1
1:node1

In .machines. (Add a :2 after the node1 to use mpi.) For a larger problem
(e.g. RKM+12000) you probably want to just run one process. For a very
large problem, e.g. RKM=3 -- get access to a larger cluster!

Experiment.


On Tue, Mar 12, 2019 at 8:34 AM umbreenrasheed 
wrote:

> How many k points should be selected for 8 parallel processors selection
> in wein2k..
> What is general relation between the two?
>


-- 
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 ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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Re: [Wien] (no subject)

2018-06-09 Thread Oleg Rubel
The short answer is: It should be a fully-relaxed structure of GaN 
(wurtzite).


A longer answer is: One should think on how the polarization will 
manifest itself in experimental situation and select two structures 
(lambda_0) and (lambda_1) accordingly. If you are interested in 
group-III/N LED, the buffer is GaN (lambda_0). The quantum well is a 
(In,Ga)N solid solution (lambda_1), which is epitaxially strained on 
GaN. A difference in polarization between two structures will lead to an 
electric field withing the quantum well. So, in this case, it will be 
incorrect to ask a question: What is the spontaneous polarization of 
GaN? or What is the polarization of (In,Ga)N? What matters is the 
difference only.


I hope this will help.

Oleg

--
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rub...@mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca

On 2018-Jun-09 03:24, Harzellaoui Abdelkader wrote:

hello
I tried Berrypi's accompanying code and exactly the GaN  tutorial4. my 
question is how to create the GaN_W structure. because I see that it is 
important if I want to calculate the polarization or phase of another 
structure. Thank you



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Re: [Wien] (no subject)

2018-05-23 Thread Fecher, Gerhard
Dear Sudipta,
then you will need to do calculations with spin orbit interaction
take care that the quantiisation axis in case.inso is the same as the 
magnetisation direction in case.inorb

if you like to have different angles then you may start to rotate the direction 
of the quantisation axis and field (I do not know whether it accepds real 
numbers)

Most probably you need the band dispersions in the full Brillouin zone (and not 
just in the irreducible wedge), but this may depend on the program for which 
you need the Wien2k data.

note that the symmetry is not changed when you purely use a B field in 
case.inorb

Usually both, the current and the magnetisation will change the symmetry, 
unfortunately not in the same way, as the current is a Cartesian vector and the 
magnetisation a pseudovector.

Please remember also that the magnetisation of a spin polarized calculation 
results already in the fully magnetized state, that corresponds to an 
experiment where the sample is fully saturated.
This state is not much influenced when you apply "technical" filelds (say up to 
10T) but to see some effect you may need fields above 100 T (that are most 
probably not even reached in any high field laboratory)

In the experiment, however, your magnetisation changes with the field until it 
is saturated becaus of movement and rotation of magnetic domains (for example), 
however, in the calculation you do not have something like magnetic domains 
that you influence by the B field.
Therefore, I guess that the use of a B-field in orb is may be not what you 
intend to do.

With spin orbit interaction the B field should have some effect similar to a 
Zeeman splitting.

Finally, you should read the book 'Electrons and Phonons'  of Ziman.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von sudipta 
[sudiptakole...@gmail.com]
Gesendet: Mittwoch, 23. Mai 2018 07:58
An: Karel Vyborny
Cc: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] (no subject)

Magnetic field is applied to induce orbital effects here.

On Wed, May 23, 2018 at 11:23 AM, Karel Vyborny 
<vybor...@fzu.cz<mailto:vybor...@fzu.cz>> wrote:
All right, I see. And what do you need the magnetic field for? Is it really to 
induce "orbital effects" or you just need to manipulate magnetic moments (if 
your system is magnetic)?

Cheers,

Karel


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


On Wed, 23 May 2018, sudipta wrote:

Hi all,
I am not calculating MR directly from WIEN2K, what I want to do is to get
a band structure at particular direction of magnetic field (say 3T at
different angle 20, 40, 60, 80 and so on...) with current.
I shall use that band structure in DMFT to get resistance. So I asked how to
apply magnetic field and electric field in WIEN2K
at different direction at a time. With inorb input we can apply magnetic
field at certain direction but how to apply electric field at the same time.

I am not using boltztrap.


--
Sudipta koley
Department of Physics
IIT KHARAGPUR





--
Sudipta koley
Department of Physics
IIT KHARAGPUR
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Re: [Wien] (no subject)

2018-05-22 Thread sudipta
Magnetic field is applied to induce orbital effects here.

On Wed, May 23, 2018 at 11:23 AM, Karel Vyborny  wrote:

> All right, I see. And what do you need the magnetic field for? Is it
> really to induce "orbital effects" or you just need to manipulate magnetic
> moments (if your system is magnetic)?
>
> Cheers,
>
> Karel
>
>
> --- x ---
> dr. Karel Vyborny
> Fyzikalni ustav AV CR, v.v.i.
> Cukrovarnicka 10
> Praha 6, CZ-16253
> tel: +420220318459
>
>
> On Wed, 23 May 2018, sudipta wrote:
>
> Hi all,
>> I am not calculating MR directly from WIEN2K, what I want to do is to get
>> a band structure at particular direction of magnetic field (say 3T at
>> different angle 20, 40, 60, 80 and so on...) with current.
>> I shall use that band structure in DMFT to get resistance. So I asked how
>> to
>> apply magnetic field and electric field in WIEN2K
>> at different direction at a time. With inorb input we can apply magnetic
>> field at certain direction but how to apply electric field at the same
>> time.
>>
>> I am not using boltztrap.
>>
>>
>> --
>> Sudipta koley
>> Department of Physics
>> IIT KHARAGPUR
>>
>>
>>


-- 
Sudipta koley
Department of Physics
IIT KHARAGPUR
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Re: [Wien] (no subject)

2018-05-22 Thread Karel Vyborny
All right, I see. And what do you need the magnetic field for? Is it 
really to induce "orbital effects" or you just need to manipulate magnetic 
moments (if your system is magnetic)?


Cheers,

Karel


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


On Wed, 23 May 2018, sudipta wrote:


Hi all,
I am not calculating MR directly from WIEN2K, what I want to do is to get
a band structure at particular direction of magnetic field (say 3T at
different angle 20, 40, 60, 80 and so on...) with current.
I shall use that band structure in DMFT to get resistance. So I asked how to
apply magnetic field and electric field in WIEN2K
at different direction at a time. With inorb input we can apply magnetic
field at certain direction but how to apply electric field at the same time.

I am not using boltztrap.


--
Sudipta koley
Department of Physics
IIT KHARAGPUR



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Re: [Wien] (no subject)

2018-05-22 Thread sudipta
Hi all,
I am not calculating MR directly from WIEN2K, what I want to do is to get
a band structure at particular direction of magnetic field (say 3T at
different angle 20, 40, 60, 80 and so on...) with current.
I shall use that band structure in DMFT to get resistance. So I asked how
to apply magnetic field and electric field in WIEN2K
at different direction at a time. With inorb input we can apply magnetic
field at certain direction but how to apply electric field at the same time.

I am not using boltztrap.

On Wed, May 23, 2018 at 10:57 AM, Karel Vyborny  wrote:

> Hi Gavin,
> let me add to what you write and also correct one thing you mention.
> First, you are right that WIEN2k is not very useful for calculating MR.
> Magnetoresistances make a large (and diverse) field, so one should be more
> specific about what exactly is to be calculated. But if I consider
> anisotropic magnetoresistance (AMR), for example, you need band structure
> and a model for scattering to get a theoretical prediction. The former can
> be obtained by WIEN2k but not the latter (at least not in a straightforward
> manner). In boltztrap, they get away with "constant Gamma" (one
> phenomenological relaxation time) for example and this, most likely, misses
> the relevant physics of AMR.
>  Regarding magnetic field, I'd call ~30 T the state-of-the art: for you,
> the nearest option would be Florida (NHMFL), similar European facilities
> are in France (Grenoble) and the Netherlands.
>
> Anyway, Sudipta may want to be a little more specific about the object of
> study so as to get more of advice...
>
> Cheers,
>
> Karel
>
>
>
> PS: a bit self-advertising... Look at PRB 80, 165204 or
>
> https://arxiv.org/abs/0906.3151
>
> Fig. 1 is a graphical summary of how AMR may arise.
>
> --- x ---
> dr. Karel Vyborny
> Fyzikalni ustav AV CR, v.v.i.
> Cukrovarnicka 10
> Praha 6, CZ-16253
> tel: +420220318459
>
>
> On Tue, 22 May 2018, Gavin Abo wrote:
>
>
>> Someone else may know differently, but as far as I know, WIEN2k has no
>> function for calculating MR (magnetoresistance).
>>
>> I don't know the details of what your are trying to do exactly, but it may
>> be that WIEN2k's magnetic field doesn't do what you think it does.
>>
>> Refer to the previous posts:
>>
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at
>> /msg16108.html
>>
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at
>> /msg11093.html
>>
>> For example a VSM with Magneto Resistance option can only apply up to 3.5
>> T
>> [ http://www.microsense.net/products-vsm.htm ].  Some of the best
>> electromagnets in the world cannot apply too much higher magnetic fields
>> than that.  In the above post, at least a 10 T magnetic field has to be
>> applied to even see an effect.  However, I don't know how to properly
>> explain that.  My guess is that might be because WIEN2k's magnetic field
>> is
>> an atomic local field instead of a micro/macro uniform field.
>>
>> Do you maybe need a spin-polarized current in a spin-torque based
>> micromagnetic simulator like oommf [ https://math.nist.gov/oommf/ ,
>> http://layer.uci.agh.edu.pl/M.Frankowski/download.html ], LLG
>> Micromagnetic
>> Simulator [http://llgmicro.home.mindspring.com/DataRep/HysAndMRLoops/
>> HysAndMrFrame.htm
>> ], or VAMPIRE [ http://vampire.york.ac.uk/research/ ]?
>>
>> Or are you trying to calculate magnetic anisotropy energy (MAE) [
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at
>> /msg09408.html
>> ]?
>>
>> I never figured out how to do it, but tunneling current is a function of
>> density of states, fermi functions, and tunneling probability [
>> http://dx.doi.org/10.9756/BIJPSIC.3129 ].  So I thought there might be a
>> slight possibility to extract data from WIEN2k and post calculate that.
>>
>> Hope that can help and good luck.
>>
>> On 5/22/2018 9:21 AM, sudipta wrote:
>>   I want to calculate anisotropy in magnetoresistance. I want to
>>   to apply both magnetic field and current at same time to a
>>   system. In wien2k through inorb
>> I can apply magnetic field, but how to give current at the same time.
>>
>> --
>> Sudipta koley
>> Department of Physics
>> IIT KHARAGPUR
>>
>>
>>
>>


-- 
Sudipta koley
Department of Physics
IIT KHARAGPUR
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Re: [Wien] (no subject)

2018-05-22 Thread Gavin Abo
Someone else may know differently, but as far as I know, WIEN2k has no 
function for calculating MR (magnetoresistance).


I don't know the details of what your are trying to do exactly, but it 
may be that WIEN2k's magnetic field doesn't do what you think it does.


Refer to the previous posts:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16108.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11093.html

For example a VSM with Magneto Resistance option can only apply up to 
3.5 T [ http://www.microsense.net/products-vsm.htm ].  Some of the best 
electromagnets in the world cannot apply too much higher magnetic fields 
than that.  In the above post, at least a 10 T magnetic field has to be 
applied to even see an effect. However, I don't know how to properly 
explain that.  My guess is that might be because WIEN2k's magnetic field 
is an atomic local field instead of a micro/macro uniform field.


Do you maybe need a spin-polarized current in a spin-torque based 
micromagnetic simulator like oommf [ https://math.nist.gov/oommf/ ,  
http://layer.uci.agh.edu.pl/M.Frankowski/download.html ], LLG 
Micromagnetic Simulator [ 
http://llgmicro.home.mindspring.com/DataRep/HysAndMRLoops/HysAndMrFrame.htm 
], or VAMPIRE [ http://vampire.york.ac.uk/research/ ]?


Or are you trying to calculate magnetic anisotropy energy (MAE) [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09408.html 
]?


I never figured out how to do it, but tunneling current is a function of 
density of states, fermi functions, and tunneling probability [ 
http://dx.doi.org/10.9756/BIJPSIC.3129 ].  So I thought there might be a 
slight possibility to extract data from WIEN2k and post calculate that.


Hope that can help and good luck.

On 5/22/2018 9:21 AM, sudipta wrote:
I want to calculate anisotropy in magnetoresistance. I want to to 
apply both magnetic field and current at same time to a system. In 
wien2k through inorb

I can apply magnetic field, but how to give current at the same time.

--
Sudipta koley
Department of Physics
IIT KHARAGPUR


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Re: [Wien] (no subject)

2018-05-15 Thread Laurence Marks
That is due to overlapping spheres. You need to use smaller spheres (in
setrmt) when initializing, as explained in the user guide.

_
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 Tue, May 15, 2018, 12:34 AM Arvind Kumar 
wrote:

> Dear Prof. Blaha and Wien2k users,
>  I am trying to run volume optimization calculation on
> Gd2Cu2In and other related compounds but it shows error during run scf
>
> *ERROR status in Gd2Cu2In_vol_ -10.0*
>
> *> stop error  *
>
> *NN Error*
> *LAPW0 END*
> *hup: Command not found*
>
>
> I am running these calculation by Wien2k 16.1 version compiled in HP
> laptop having 8GB RAM and 1 TB harddisk with mkl library with ifort+ icc
> compiler.
>
>
> thanks & regards,
>
> Dr. Arvind Kumar
>
>
> --
> Dr. Arvind Kumar
> Assistant Professor
> Department of Physics
> Atma Ram Sanatan Dharma College
> (University of Delhi)
> Dhaula Kuan, New Delhi-110021
>
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Re: [Wien] (no subject)

2018-05-12 Thread Gavin Abo
Regarding the LOPW error, you might try increasing the RKmax value (in 
case.in1[c]) [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13902.html 
, http://susi.theochem.tuwien.ac.at/reg_user/faq/rkmax.html ].


On 5/11/2018 9:49 PM, Arvind Kumar wrote:

Dear Prof. Blaha and Wien2k users,
                   I am trying to run scf on DyInZn and other related 
compounds but it shows error during run scf


*> stop error
*
*
*
*LOPW error*
*LAPW0 END*
*hup: Command not found*


I am running these calculation by Wien2k 16.1 version compiled in HP 
laptop having 8GB RAM and 1 TB harddisk with mkl library with ifort+ 
icc compiler.



thanks & regards,

Dr. Arvind Kumar


--
Dr. Arvind Kumar
Assistant Professor
Department of Physics
Atma Ram Sanatan Dharma College
(University of Delhi)
Dhaula Kuan, New Delhi-110021


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Re: [Wien] (no subject)

2018-05-12 Thread Gavin Abo
First, the WIEN2k updates page says the 17.1 contains some bug fixes to 
repair some severe issues found in previous versions like 16.1 [ 
http://susi.theochem.tuwien.ac.at/reg_user/updates/ ].  So you may want 
to consider using 17.1 and also apply the fixes to it found in the 
mailing list archive [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17267.html 
].


Finally, the NN Error should be due to a nearest neighbor distance 
problem as Sandeep mentioned with the Gd2Cu2In_vol_ -10.0.struct file.  
The atomic positions or lattice parameters (constants and/or angles) 
could be wrong, the RMT of atoms might need reduced (using the setrmt 
program), or the -10% change might be too much distortion for the 
structure such that you may need to use a smaller percent change (during 
"x optimize").


What % reduction did you use for setrmt during init_lapw (terminal) [or 
using "set automatically RMT and continue editing" during StructGen 
(w2web)]:


username@computername:~/wiendata/case$ init_lapw
 next is setrmt
Automatic determination of RMTs. Please specify the desired RMT reduction
compared to almost touching spheres.
Typically, for a single calculation just hit enter, for force minimization
use 1-5; for volume effects you may need even larger reductions.

Enter reduction in %


On 5/11/2018 9:46 PM, Arvind Kumar wrote:

Dear Prof. Blaha and Wien2k users,
                   I am trying to run volume optimization calculation 
on Gd2Cu2In and other related compounds but it shows error during run scf


*ERROR status in Gd2Cu2In_vol_ -10.0*
*> stop error
*
*
*
*NN Error*
*LAPW0 END*
*hup: Command not found*


I am running these calculation by Wien2k 16.1 version compiled in HP 
laptop having 8GB RAM and 1 TB harddisk with mkl library with ifort+ 
icc compiler.



thanks & regards,

Dr. Arvind Kumar


--
Dr. Arvind Kumar
Assistant Professor
Department of Physics
Atma Ram Sanatan Dharma College
(University of Delhi)
Dhaula Kuan, New Delhi-110021
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Re: [Wien] (no subject)

2018-05-11 Thread sandeep arora
That's due to nearest neighbour distance is less than the sum of rmt's in 
structure, so reduce them.

Sandeep Kumar 

From: Arvind Kumararvindku...@arsd.du.ac.in
Sent:Sat, 12 May 2018 09:19:15 +0530
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] (no subject)
  Dear Prof. Blaha and Wien2k users,                      I am trying to run 
scf on DyInZn and other related compounds but it shows error during run scf
> stop error 
>LOPW errorLAPW0 ENDhup: Command not found
>
>I am running these calculation by Wien2k 16.1 version compiled in HP laptop 
>having 8GB RAM and 1 TB harddisk with mkl library with ifort+ icc compiler.
>
>thanks  regards, 
>Dr. Arvind Kumar  
>-- 
>Dr. Arvind KumarAssistant ProfessorDepartment of PhysicsAtma Ram Sanatan 
>Dharma College(University of Delhi)Dhaula Kuan, New Delhi-110021  
>___
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Re: [Wien] (no subject)

2018-04-25 Thread Riyajul Islam
Thank you for the suggestion. I ran the program "x lapw1 -band -p" and it
worked perfectly. I think there is some issue with the "x lapw1 -band".
Again thank you for replying back to me.

On Wed, 25 Apr 2018, 6:48 pm Md. Fhokrul Islam,  wrote:

> Hi,
>
> If a system doesn't have inversion symmetry then you need to add -c switch.
> Try, ' x lapw1 - c -band'.
>
>
> best,
> Fhokrul
> --
> *From:* Wien  on behalf of
> Riyajul Islam 
> *Sent:* Wednesday, April 25, 2018 1:12 PM
> *To:* wien@zeus.theochem.tuwien.ac.at
> *Subject:* [Wien] (no subject)
>
> Dear WIEN2K developers,
> I am running wien version 17.1 with operating system Centos7. The purpose
> of my calculations is to get the ZnS bandstucture. Electron density and DOS
> calculations were successful, when it comes to bandstructure I am unable to
> run "x lapw1 -band" and I am getting the following error message:
>
> forrtl: severe (24): end-of-file during read, unit 5, file 
> /home/dipraj/dipraj.in1c
> Image  PCRoutineLineSource
> lapw1c 0046C71E  Unknown   Unknown  Unknown
> lapw1c 0049FE15  Unknown   Unknown  Unknown
> lapw1c 004428C4  parallel_mp_init_  75  
> modules_tmp_.F
> lapw1c 00416B86  gtfnam_89  
> gtfnam_tmp_.F
> lapw1c 004333FD  MAIN__ 35  
> lapw1_tmp_.F
> lapw1c 0040471E  Unknown   Unknown  
> Unknownlibc-2.17.so   2B311DF79C05  __libc_start_main Unknown  
> Unknown
> lapw1c 00404629  Unknown   Unknown  Unknown
> 0.006u 0.007s 0:00.01 0.0%0+0k 0+0io 0pf+0w
> error: command   /home/dipraj/wien2k/lapw1c lapw1.def   failed
>
>
> Please help me with this issue and kindly give me a solution for it.
>
> Thanks
>
> Riyajul Islam
>
> NIT Nagaland
>
> ___
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Re: [Wien] (no subject)

2018-04-25 Thread Lyudmila Dobysheva

25.04.2018 17:12, Riyajul Islam wrote:
The
purpose of my calculations is to get the ZnS bandstucture. Electron 
density and DOS calculations were successful, when it comes to 
bandstructure I am unable to run "x lapw1 -band" and I am getting the 
following error message:

forrtl: severe (24): end-of-file during read, unit 5, file 
/home/dipraj/dipraj.in1c
Image  PCRoutineLineSource
lapw1c 0046C71E  Unknown   Unknown  Unknown
lapw1c 0049FE15  Unknown   Unknown  Unknown
lapw1c 004428C4  parallel_mp_init_  75  
modules_tmp_.F
lapw1c 00416B86  gtfnam_89  
gtfnam_tmp_.F
lapw1c 004333FD  MAIN__ 35  lapw1_tmp_.F
lapw1c 0040471E  Unknown   Unknown  Unknown
libc-2.17.so 2B311DF79C05  __libc_start_main   
  Unknown  Unknown
lapw1c 00404629  Unknown   Unknown  Unknown
0.006u 0.007s 0:00.01 0.0%  0+0k 0+0io 0pf+0w
error: command   /home/dipraj/wien2k/lapw1c lapw1.def   failed


Program tells you that something wrong with file dipraj.in1c
Maybe the previous calculations (Electron density and DOS) have been 
done with -real option and the bandstructure with -complex?

Then you have in the directory dipraj.in1 and no in1c

Maybe the file was occasionally removed/changed?

Best wishes
Lyudmila Dobysheva
--
Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home)
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Re: [Wien] (no subject)

2018-04-25 Thread Md. Fhokrul Islam
Hi,

If a system doesn't have inversion symmetry then you need to add -c switch.
Try, ' x lapw1 - c -band'.


best,
Fhokrul

From: Wien  on behalf of Riyajul Islam 

Sent: Wednesday, April 25, 2018 1:12 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] (no subject)

Dear WIEN2K developers,
I am running wien version 17.1 with operating system Centos7. The purpose of my 
calculations is to get the ZnS bandstucture. Electron density and DOS 
calculations were successful, when it comes to bandstructure I am unable to run 
"x lapw1 -band" and I am getting the following error message:


forrtl: severe (24): end-of-file during read, unit 5, file 
/home/dipraj/dipraj.in1c
Image  PCRoutineLineSource
lapw1c 0046C71E  Unknown   Unknown  Unknown
lapw1c 0049FE15  Unknown   Unknown  Unknown
lapw1c 004428C4  parallel_mp_init_  75  
modules_tmp_.F
lapw1c 00416B86  gtfnam_89  
gtfnam_tmp_.F
lapw1c 004333FD  MAIN__ 35  lapw1_tmp_.F
lapw1c 0040471E  Unknown   Unknown  Unknown
libc-2.17.so   2B311DF79C05  __libc_start_main 
Unknown  Unknown
lapw1c 00404629  Unknown   Unknown  Unknown
0.006u 0.007s 0:00.01 0.0%  0+0k 0+0io 0pf+0w
error: command   /home/dipraj/wien2k/lapw1c lapw1.def   failed



Please help me with this issue and kindly give me a solution for it.


Thanks

Riyajul Islam

NIT Nagaland
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Re: [Wien] (no subject)

2018-04-02 Thread Gavin Abo
You need to add libopenblasp.so.0 to your Linux environment [ 
https://help.ubuntu.com/community/EnvironmentVariables ].


After installing WIEN2k with gfortran [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17175.html 
], I seem to recall having a similar error.


If I recall correctly, I had installed libopenblas.so on my system in 
/home/ubuntu/OpenBLAS-0.2.20


So in .bashrc, I changed:

#export LD_LIBRARY_PATH=.

to

export LD_LIBRARY_PATH=/home/ubuntu/OpenBLAS-0.2.20

Note: Change the above /home/ubuntu/OpenBLAS-0.2.20 path to where 
libopenblasp.so.0 is located on your system.


Then, I had to kill w2web by restarting the computer or using [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15629.html 
]:


username@computername:~/Desktop$ ps -e | grep w2web
 4089 ?    00:00:00 w2web
username@computername:~/Desktop$ kill 4089

and start w2web again to load the changes made to .bashrc:

username@computername:~/Desktop$ w2web

On 4/2/2018 1:13 AM, Amir Zayyani wrote:


Dear wien2k users

   I have installed wien2k 17.1 yesterday. When I click on “x dstart” 
,this error appears and I don’t know how to fix it.


The error is  “/usr/local/codes/WIEN2k_17.1/dstart: error while 
loading shared libraries: libopenblasp.so.0: cannot open shared object 
file: No such file or directory


0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w

error: command /usr/local/codes/WIEN2k_17.1/dstart dstart.def   failed”

thanks for helping.

Best wishes.

Sent from Mail  for 
Windows 10


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Re: [Wien] (no subject)

2017-09-10 Thread pieper
That's why I told you to look critically at both, the experiments and 
the calculations: in experiments a high Neel temperature may hide an AF 
state.


However, you do realize that changing the convergence criteria alone 
almost certainely will NOT give you the large moment moment Gerhard 
Fecher found instead of your practically zero 0.05 mu_B? You will have 
to follow his suggestions about the initial state!



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


Am 09.09.2017 02:08, schrieb Abderrahmane Reggad:

Hi

Before doing the calculation again with the new energy and charge
criterion I let you this old article  http://journals.jps.jp/doi/abs/10.1143/JPSJ.14.196

Best regards
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Re: [Wien] (no subject)

2017-07-23 Thread Nacir GUECHI
see case.trace; the third line represents concetration per unit cell, while the 
5th line corresponds to seebeck coefficient.
 **
Nacir GUECHI
Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. 
Yahia FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des 
surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 
(Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ 

Le Dimanche 23 juillet 2017 19h57, rahmani rabea  a 
écrit :
 

 hello every one, I currently work with code boltz trap. I would like to plot
 the coefficient of seebeck according to concentration of dopping  (S = f (n)  
. 
I did not find the coeficient  of seebeck  as a function of  concentration of 
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Re: [Wien] (no subject)

2017-07-15 Thread Oleg Rubel
Thank you, Ali, for the bug report and Gavin for the analysis!

BerryPI is fixed (https://github.com/spichardo/BerryPI) and there is
no need to change w2w. I have not done extensive tests, but Tutorial 1
worked in the SP mode.

I hope your calculation will now work too
Oleg
--
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rub...@mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca


On Sat, Jul 15, 2017 at 1:30 AM, Gavin Abo  wrote:
> There may be two problems.
>
> The first problem could be with wien2wannier.  The WIEN2k 17.1 package seems
> to have a version 1 write_inwf_lapw file:
>
> username@computername:~/Desktop$ cd $WIENROOT
> username@computername:~/WIEN2k$ sed -n 29p write_inwf_lapw
> __version__ = "$version: v1.0.0-273-gaf9ce6b$"
>
> The version 1 file might not have supported a spin polarized calculation
> (i.e., may not have took a "-up" flag).
>
> The version 2 file might be needed from github [
> https://github.com/wien2wannier/wien2wannier/blob/master/SRC/write_inwf_lapw
> ]:
>
> username@computername:~/WIEN2k$ mv write_inwf_lapw write_inwf_lapw.orig
> username@computername:~/WIEN2k$ wget
> https://raw.githubusercontent.com/wien2wannier/wien2wannier/master/SRC/write_inwf_lapw
> username@computername:~/WIEN2k$ sed -n 29p write_inwf_lapw
> __version__ = "$version: v2.0.0-7-g4c51be8$"
> username@computername:~/WIEN2k$ chmod 775 write_inwf_lapw
>
> The second problem could be with BerryPI.  The Wien2Wannier 2.0 User’s Guide
> in section "2.13 write_inwf — prepare input file for w2w" on page 10 [
> https://github.com/wien2wannier/wien2wannier/releases/download/v2.0.0/wien2wannier_userguide.pdf
> ] has:
>
> write_inwf [-up|-dn] -bands Nmin Nmax [PROJ [PROJ ...]] (noninteractive)
>
> So "write_inwf -up" is needed to create case.inwfup.
>
> However, in the BerryPI output you can see:
>
> [ BerryPI ] Calling command: /usr/bin/python2.7
> /home/ccms/storage/code/write_inwf -mode MMN -bands 1 27
>
> The "-up" seems to be missing in the command, thus, the:
>
> error while processing def file `upw2w.def': file not found, unit 5, file
> /home/ccms/WIEN2k/ali/BiFeO3/96/96.inwfup
>
> It seems to me that the file berrypi [
> https://github.com/spichardo/BerryPI/blob/master/berrypi ] is not able to
> handle the -up flag yet for write_inwf, but I don't know the Python language
> as well as others.  So I could be wrong.
>
> As was mentioned before, maybe a workaround is copy the case.inwf that is
> created to case.inwfup and case.inwfdn [
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15118.html ]
> or create them with the version 2 write_inwf and then rerun the berrypi
> command again.
>
>
> On 7/14/2017 1:42 PM, ali ali wrote:
>
> Dear Elias Assman,
> I am working on BerryPI code. After completing scf when I want to run the
> berrypi command it gives the following error. I don't know what to do know?
> I will be very thankful to you if you guide me.
> Best Regards
> ccms@ccms:~/WIEN2k/ali/BiFeO3/96$ berrypi -s -k6:6:6
> [ BerryPI ] Spin polarization is activated
> [ BerryPI ] Proceed with the k-mesh [6, 6, 6]
> [ BerryPI ] Starting BerryPI Automation for 96
> [ BerryPI ] New working directory: /home/ccms/WIEN2k/ali/BiFeO3/96
> [ BerryPI ]  w2kpath = /home/ccms/storage/code
> [ BerryPI ]  pypath = /usr/bin/python2.7
> [ BerryPI ]  bppath = /home/ccms/storage/code/SRC_BerryPI/BerryPI
> [ BerryPI ] +++Version 1.3.3 (Mar 14, 2016)
>
> [ BerryPI ] Python version: 2.7.1
> [ BerryPI ] Numpy version: 1.11.0
> [ BerryPI ] Copied 96.struct to 96.ksym
> [ BerryPI ] Calling command: echo "0 6 6 6 0" | x kgen -fbz
>1  symmetry operations without inversion
>   NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
>  length of reciprocal lattice vectors:   0.864   0.864   0.682   0.000
> 0.000   0.000
>   Specify 3 mesh-divisions (n1,n2,n3):
>   Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
>  216  k-points generated, ndiv=   6   6   6
> KGEN ENDS
> 0.0u 0.0s 0:00.00 0.0% 0+0k 0+304io 0pf+0w
> [ BerryPI ] Calling command: cp 96.klist 96.klist_w90
> [ BerryPI ] Calling command: x lapw1 -up
>  LAPW1 END
> 118.8u 1.8s 2:00.69 99.9% 0+0k 0+307072io 0pf+0w
> [ BerryPI ] Calling command: x lapw1 -dn
>  LAPW1 END
> 119.3u 1.9s 2:01.30 99.9% 0+0k 0+303720io 0pf+0w
> [ BerryPI ] Determine number of bloch bands in spin-polarized mode based on
> *.scf2(up/dn)
> [ BerryPI ]   spin = up
> [ BerryPI ] Number of bloch bands is [1, 27]
> [ BerryPI ]   spin = dn
> [ BerryPI ] Number of bloch bands is [1, 22]
> [ BerryPI ] Calling command: /usr/bin/python2.7
> /home/ccms/storage/code/write_inwf -mode MMN -bands 1 27
> [ BerryPI ] Calling command: write_win
> [ BerryPI ] Calling command: /usr/bin/python2.7
> /home/ccms/storage/code/SRC_BerryPI/BerryPI/win2nnkp.py 96
> [ 

Re: [Wien] (no subject)

2017-07-14 Thread Gavin Abo

There may be two problems.

The first problem could be with wien2wannier.  The WIEN2k 17.1 package 
seems to have a version 1 write_inwf_lapw file:


username@computername:~/Desktop$ cd $WIENROOT
username@computername:~/WIEN2k$ sed -n 29p write_inwf_lapw
__version__ = "$version: v1.0.0-273-gaf9ce6b$"

The version 1 file might not have supported a spin polarized calculation 
(i.e., may not have took a "-up" flag).


The version 2 file might be needed from github [ 
https://github.com/wien2wannier/wien2wannier/blob/master/SRC/write_inwf_lapw 
]:


username@computername:~/WIEN2k$ mv write_inwf_lapw write_inwf_lapw.orig
username@computername:~/WIEN2k$ wget 
https://raw.githubusercontent.com/wien2wannier/wien2wannier/master/SRC/write_inwf_lapw

username@computername:~/WIEN2k$ sed -n 29p write_inwf_lapw
__version__ = "$version: v2.0.0-7-g4c51be8$"
username@computername:~/WIEN2k$ chmod 775 write_inwf_lapw

The second problem could be with BerryPI.  The Wien2Wannier 2.0 User’s 
Guide in section "2.13 write_inwf — prepare input file for w2w" on page 
10 [ 
https://github.com/wien2wannier/wien2wannier/releases/download/v2.0.0/wien2wannier_userguide.pdf 
] has:


write_inwf [-up|-dn] -bands Nmin Nmax [PROJ [PROJ ...]] (noninteractive)

So "write_inwf -up" is needed to create case.inwfup.

However, in the BerryPI output you can see:

[ BerryPI ] Calling command: /usr/bin/python2.7 
/home/ccms/storage/code/write_inwf -mode MMN -bands 1 27


The "-up" seems to be missing in the command, thus, the:

error while processing def file `upw2w.def': file not found, unit 5, 
file /home/ccms/WIEN2k/ali/BiFeO3/96/96.inwfup


It seems to me that the file berrypi [ 
https://github.com/spichardo/BerryPI/blob/master/berrypi ] is not able 
to handle the -up flag yet for write_inwf, but I don't know the Python 
language as well as others.  So I could be wrong.


As was mentioned before, maybe a workaround is copy the case.inwf that 
is created to case.inwfup and case.inwfdn [ 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15118.html 
] or create them with the version 2 write_inwf and then rerun the 
berrypi command again.


On 7/14/2017 1:42 PM, ali ali wrote:

Dear Elias Assman,
I am working on BerryPI code. After completing scf when I want to run 
the berrypi command it gives the following error. I don't know what to 
do know?  I will be very thankful to you if you guide me.

Best Regards
ccms@ccms:~/WIEN2k/ali/BiFeO3/96$ berrypi -s -k6:6:6
[ BerryPI ] Spin polarization is activated
[ BerryPI ] Proceed with the k-mesh [6, 6, 6]
[ BerryPI ] Starting BerryPI Automation for 96
[ BerryPI ] New working directory: /home/ccms/WIEN2k/ali/BiFeO3/96
[ BerryPI ]  w2kpath = /home/ccms/storage/code
[ BerryPI ]  pypath = /usr/bin/python2.7
[ BerryPI ]  bppath = /home/ccms/storage/code/SRC_BerryPI/BerryPI
[ BerryPI ] +++Version 1.3.3 (Mar 14, 2016)

[ BerryPI ] Python version: 2.7.1
[ BerryPI ] Numpy version: 1.11.0
[ BerryPI ] Copied 96.struct to 96.ksym
[ BerryPI ] Calling command: echo "0 6 6 6 0" | x kgen -fbz
   1  symmetry operations without inversion
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.864   0.864 0.682   0.000   
0.000   0.000

  Specify 3 mesh-divisions (n1,n2,n3):
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
 216  k-points generated, ndiv=   6 6   6
KGEN ENDS
0.0u 0.0s 0:00.00 0.0% 0+0k 0+304io 0pf+0w
[ BerryPI ] Calling command: cp 96.klist 96.klist_w90
[ BerryPI ] Calling command: x lapw1 -up
 LAPW1 END
118.8u 1.8s 2:00.69 99.9% 0+0k 0+307072io 0pf+0w
[ BerryPI ] Calling command: x lapw1 -dn
 LAPW1 END
119.3u 1.9s 2:01.30 99.9% 0+0k 0+303720io 0pf+0w
[ BerryPI ] Determine number of bloch bands in spin-polarized mode 
based on *.scf2(up/dn)

[ BerryPI ]   spin = up
[ BerryPI ] Number of bloch bands is [1, 27]
[ BerryPI ]   spin = dn
[ BerryPI ] Number of bloch bands is [1, 22]
[ BerryPI ] Calling command: /usr/bin/python2.7 
/home/ccms/storage/code/write_inwf -mode MMN -bands 1 27

[ BerryPI ] Calling command: write_win
[ BerryPI ] Calling command: /usr/bin/python2.7 
/home/ccms/storage/code/SRC_BerryPI/BerryPI/win2nnkp.py 96

[ BerryPI ]  file 96.scf2up found; will extract the Fermi energy
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.4563888312
[ BerryPI ]  Ef = 0.4563888312 Ry
[ BerryPI ]  Fermi energy is written to 96.fermiup
[ BerryPI ] Calling command: x w2w -up
/home/ccms/storage/code/w2wc: error while processing def file 
`upw2w.def': file not found, unit 5, file 
/home/ccms/WIEN2k/ali/BiFeO3/96/96.inwfup

0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
error: command   /home/ccms/storage/code/w2wc upw2w.def failed
[ BerryPI ] ERROR: in automation of 96
[ BerryPI ] ERROR --> x w2w -up
Command 'x w2w -up ' returned non-zero exit status 9
Traceback (most recent call last):
  File "/home/ccms/storage/code/SRC_BerryPI/BerryPI/berrypi", line 
914, in 


Re: [Wien] (no subject)

2017-02-10 Thread Peter Blaha

Check out the file
/home/IITJHOME/ambeshst/goutam/2017/Feb/10feb/stcmts/./stcmts.help031

I expect that you will find "" in it, leading to the reading errors.

Check out for which energies this happens.

It should happen only for high lying (unoccupied) bands and if you are 
not interested in the DOS at these very high energies, you can rerun 
lapw1/lapw2 with a reduced EMAX in case.in1.


Otherwise one has to modify the energy parameters / or add some LOs at 
proper energies.


On 02/10/2017 06:30 AM, GOUTAM KUMAR GUPTA wrote:



Now i start calculating the DOS but i am getting input conversion error shown 
below.

forrtl: severe (64): input conversion error, unit 1001, file 
/home/IITJHOME/ambeshst/goutam/2017/Feb/10feb/stcmts/./stcmts.help031
Image  PCRoutineLineSource
lapw2c 0051C01A  Unknown   Unknown  Unknown
lapw2c 0051AB95  Unknown   Unknown  Unknown
lapw2c 004C96B6  Unknown   Unknown  Unknown
lapw2c 0047BE86  Unknown   Unknown  Unknown
lapw2c 0047B5F9  Unknown   Unknown  Unknown
lapw2c 004A5BD9  Unknown   Unknown  Unknown
lapw2c 0045E1CB  outp_ 184  outp.f
lapw2c 00451007  l2main_  2171  
l2main_tmp_.F
lapw2c 004598DF  MAIN__716  lapw2_tmp_.F
lapw2c 004040AC  Unknown   Unknown  Unknown
libc.so.6  00344221D9C4  Unknown   Unknown  Unknown
lapw2c 00403FB9  Unknown   Unknown  Unknown
20.137u 0.508s 0:20.81 99.1%0+0k 0+0io 0pf+0w
error: command   /home/IITJHOME/ambeshst/wien2k16/lapw2c lapw2.def   failed


After that I rerun  lapw1 but the problem persists.

please suggest me why this is occurring...


Thanks
--
*Goutam Kumar Gupta*
*Mob:8561995547*


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Re: [Wien] (no subject)

2016-09-18 Thread Peter Blaha

Maybe using joint from the optics package one can limit the bands.

Otherwise you would have to hack the tetra code (very simple).

On 09/18/2016 09:00 AM, Jyoti Krishna wrote:

Dear Sir,

Is it possible to obtain DOS for individual bands from Wien2k ?


Jyoti Krishna
Research Scholar
Department of Physics
Indian Institute of Technology Roorkee,
Roorkee,
Uttrakhand.



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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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Re: [Wien] (no subject)

2016-08-22 Thread delamora
WIEN2k is an all electron Muffin Tin model, that is, outside the Muffin Tin 
radius, Rmt, it uses plane waves, inside Rmt it uses atomic-like orbitals, that 
are all electron. In this model the all electron calculation takes little time 
since it is inside the Muffin Tin sphere. Outside Rmt the lowest energy 
orbitals have very little contribution, at most 1%.


De: Wien  en nombre de forouzan 
ghaderi 
Enviado: lunes, 22 de agosto de 2016 02:17:48 a. m.
Para: Wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] (no subject)

Hi to all.
please tell me how  can i use pseudopotential in initial calculation to take a 
shorter time in computation LAPW1?
thanks a lot.

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Re: [Wien] (no subject)

2016-06-29 Thread Peter Blaha

Read the UG, where it is described in detail how one should proceed.

Am 29.06.2016 um 16:13 schrieb Jing Qun:

Hi,

Can anyone tell me how to perform the local mBJ?

In $WIENROOT/SRC_lapw0/vxclm2.f, it said:

! potential option 30: "local" modified Becke-Johnson for the exchange
potential and

!  LDA for the correlation potential.

!  LDA for the exchange-correlation energy functional.

But when I set indxc=30 in case.in0, or indxc=30 in case.in0_grr, the
error message is:

Unknown potential option

I don’t know how to do the local mBJ using indxc=30, can anyone kindly
tell me how to?

Yours

Qun

发送自Windows 10 版邮件 应用





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Re: [Wien] (no subject)

2016-06-23 Thread Peter Blaha

You cannot do so calculations in xcrysden.

For the FS you use ONLY the last step in xcrysden, everything else you 
do previously by hand.


On 06/23/2016 09:47 AM, Jyoti Krishna wrote:

Dear Prof. Blaha,

I have calculated Fermi surface by copying case.outputso file to
case.output1up . However, I see a part of Fermi surface at Gamma point
which shouldn't be there as per bandstructure. When I generate a dense
k-mesh through Xcrysden, I see that it adds inversion symmetry. Should I
generate k-mesh through Wien2k command and do the rest by Xcrysden ?

Jyoti Krishna
Research Scholar
Department of Physics
Indian Institute of Technology Roorkee,
Roorkee,
Uttrakhand.


On Thu, Jun 23, 2016 at 12:43 PM, Peter Blaha
> wrote:

What errors ???

I just tried it and it works.

For spin-pol. case You may have to copy case.outputso to case.output1up


On 06/22/2016 07:23 PM, Jyoti Krishna wrote:

Hello Prof. Blaha ,

Could you please suggest me that in Wien2k, how can I get Fermi
surface plot in Xcrysden by taking spin-orbit (SO) and ORB into
consideration?

As read from the previous archives, I had done Fermi surface
plot for GGA+U+SO  by  first doing cp case.outputso case.output1 .
But, its still showing erroneous results. Is there any other method?

Thanks

Jyoti Krishna
Research Scholar
Department of Physics
Indian Institute of Technology Roorkee,
Roorkee,
Uttrakhand.



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Re: [Wien] (no subject)

2016-06-23 Thread Jyoti Krishna
Dear Prof. Blaha,

I have calculated Fermi surface by copying case.outputso file to
case.output1up . However, I see a part of Fermi surface at Gamma point
which shouldn't be there as per bandstructure. When I generate a dense
k-mesh through Xcrysden, I see that it adds inversion symmetry. Should I
generate k-mesh through Wien2k command and do the rest by Xcrysden ?

Jyoti Krishna
Research Scholar
Department of Physics
Indian Institute of Technology Roorkee,
Roorkee,
Uttrakhand.


On Thu, Jun 23, 2016 at 12:43 PM, Peter Blaha 
wrote:

> What errors ???
>
> I just tried it and it works.
>
> For spin-pol. case You may have to copy case.outputso to case.output1up
>
>
> On 06/22/2016 07:23 PM, Jyoti Krishna wrote:
>
>> Hello Prof. Blaha ,
>>
>> Could you please suggest me that in Wien2k, how can I get Fermi surface
>> plot in Xcrysden by taking spin-orbit (SO) and ORB into consideration?
>>
>> As read from the previous archives, I had done Fermi surface plot for
>> GGA+U+SO  by  first doing cp case.outputso case.output1 .
>> But, its still showing erroneous results. Is there any other method?
>>
>> Thanks
>>
>> Jyoti Krishna
>> Research Scholar
>> Department of Physics
>> Indian Institute of Technology Roorkee,
>> Roorkee,
>> Uttrakhand.
>>
>>
>>
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>>
>>
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> --
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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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Re: [Wien] (no subject)

2016-06-23 Thread Peter Blaha

What errors ???

I just tried it and it works.

For spin-pol. case You may have to copy case.outputso to case.output1up

On 06/22/2016 07:23 PM, Jyoti Krishna wrote:

Hello Prof. Blaha ,

Could you please suggest me that in Wien2k, how can I get Fermi surface plot in 
Xcrysden by taking spin-orbit (SO) and ORB into consideration?

As read from the previous archives, I had done Fermi surface plot for GGA+U+SO  
by  first doing cp case.outputso case.output1 .
But, its still showing erroneous results. Is there any other method?

Thanks

Jyoti Krishna
Research Scholar
Department of Physics
Indian Institute of Technology Roorkee,
Roorkee,
Uttrakhand.



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Re: [Wien] (no subject)

2016-05-13 Thread Peter Blaha
Checkout your case.in2c file. It must contain TOT or FOR, but it looks 
you just have FER



Am 13.05.2016 um 18:53 schrieb saurabh samant:

Dear WIEN2k users

I have done a GGA+U+SO calculation. After its convergence, calculated
dos followed by bandstructure successfully. Sir, after that I again
tried to calculate dos after bandstructure. For that I have done *x
kgen* followed by *runsp_lapw -orb -so -p -NI* but I got the following
error:


[saurabh@saurabh cdcr2s4ggau]$ runsp_lapw -orb -so -p -NI
 LAPW0 END
 ORB   END
 ORB   END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
LAPWSO END
LAPWSO END
LAPWSO END
LAPW2 - FERMI; weighs written
LAPW2 - FERMI; weighs written
LAPWDM END
LAPWDM END
LAPWDM END
forrtl: No such file or directory
forrtl: severe (29): file not found, unit 21, file
/home/saurabh/WIEN2k/cdcr2s4ggau/cdcr2s4ggau.scf2up_1
Image  PCRoutineLine
Source
sumpara004999AE  Unknown   Unknown  Unknown
sumpara00498446  Unknown   Unknown  Unknown
sumpara00455872  Unknown   Unknown  Unknown
sumpara0041961C  Unknown   Unknown  Unknown
sumpara00418B3C  Unknown   Unknown  Unknown
sumpara00425978  Unknown   Unknown  Unknown
sumpara00412F19  scfsum_   126  scfsum.f
sumpara0041058E  MAIN__219
sumpara.f
sumpara0040314C  Unknown   Unknown  Unknown
libc.so.6  00333A42169D  Unknown   Unknown  Unknown
sumpara00403049  Unknown   Unknown  Unknown
 CORE  END
 CORE  END
 MIXER END
in cycle 2ETEST: 192.705734745000   CTEST: 5.5420564
 LAPW0 END
 ORB   END
 ORB   END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
LAPWSO END
LAPWSO END
LAPWSO END
LAPW2 - FERMI; weighs written
LAPW2 - FERMI; weighs written
LAPWDM END
LAPWDM END
LAPWDM END
forrtl: No such file or directory
forrtl: severe (29): file not found, unit 21, file
/home/saurabh/WIEN2k/cdcr2s4ggau/cdcr2s4ggau.scf2up_1
Image  PCRoutineLine
Source
sumpara004999AE  Unknown   Unknown  Unknown
sumpara00498446  Unknown   Unknown  Unknown
sumpara00455872  Unknown   Unknown  Unknown
sumpara0041961C  Unknown   Unknown  Unknown
sumpara00418B3C  Unknown   Unknown  Unknown
sumpara00425978  Unknown   Unknown  Unknown
sumpara00412F19  scfsum_   126  scfsum.f
sumpara0041058E  MAIN__219
sumpara.f
sumpara0040314C  Unknown   Unknown  Unknown
libc.so.6  00333A42169D  Unknown   Unknown  Unknown
sumpara00403049  Unknown   Unknown  Unknown
 CORE  END
 CORE  END
 MIXER END
in cycle 3ETEST: 96.35786633   CTEST: 5.5429002
 LAPW0 END
.
.

Plz guide for the detail steps for the stated purpose.

With Regards
Saurabh Samanta


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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
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--
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Re: [Wien] (no subject)

2016-05-13 Thread saurabh samant
This is only for testing. Plz ignore it.

On Sat, May 14, 2016 at 12:44 AM, saurabh samant 
wrote:

> This is only for testing, Plz ignore it.
>
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>
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Re: [Wien] (no subject)

2016-05-02 Thread Gavin Abo
I don't see the case.struct attached and all the input/output of 
init_lapw up to dstart. So I can only guess that the error is likely 
caused by a problem with your case.struct [1-3].


[1] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10795.html
[2] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12703.html
[3] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07603.html


On 5/2/2016 8:02 AM, shamik chakrabarti wrote:

Dear wien2k users,

 I have tried to simulate force optimization 
of a spinel cubic compound. Prior to this volume optimization has been 
run & without getting any error. However, while the volume optimized 
struct file (just changes the lattice parameter to the newly optimized 
parameter & kept every other things intact) was used in initilization, 
during 'dstart' the following error appears,


forrtl: severe (24): end-of-file during read, unit 81, file 
/home/wien2k/Desktop/Wien_Computations/Aditya/MNT_f/MNT_f.rsp


Image PCRoutineLine Source

dstart 00456786  Unknown   Unknown  Unknown

dstart 0040F74E  init_ 132  init.F

dstart 0040E4B1  MAIN__ 15  dstart.F

dstart 00403A36  Unknown   Unknown  Unknown

libc.so.6 003FE5E1ED5D  Unknown   Unknown  Unknown

dstart 00403929  Unknown   Unknown  Unknown

0.006u 0.003s 0:00.04 0.0%   0+0k 0+32io 0pf+0w

error: command /home/wien2k/Wien2k_5_7_2015/WIEN2k/dstart dstart.def 
failed



It appears that there is some problem in case.rsp file.


Any response in this regard is highly appreciated.


Thanks in advance.


with regards,


--
Dr. Shamik Chakrabarti
Research Associate
Electroceramics Lab
Dept. of Metallurgical & Materials Engineering
IIT Kharagpur
Kharagpur 721302
INDIA
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Re: [Wien] (no subject)

2016-03-19 Thread delamora
Interesting question for me

My answer is that when you have small orbitals that do not overlap, like 4f, 
mixed with larger orbitals, then they do not contribute to the conductivity.

So optical gap is smaller than electronic gap

You can check wikipedia;

https://en.wikipedia.org/wiki/Band_gap

Also;

https://www.researchgate.net/post/What_is_the_basic_difference_between_optical_band_gap_and_electrical_band_gap

[https://i1.rgstatic.net/ii/profile.image/AS%3A272204856295433%401441910103151_l]

What is the basic difference between optical band gap and 
...
www.researchgate.net
What is the basic difference between optical band gap and electrical band gap?




De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de said chibani 

Enviado: sábado, 19 de marzo de 2016 04:43 a. m.
Para: A Mailing list for WIEN2k users
Asunto: [Wien] (no subject)

Dear Wien Users,
what is the difference between electronic gap  and optical gap ? and how to 
determine lectronic gap  from the optical properties ?

Best wishes
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Re: [Wien] (no subject)

2016-03-07 Thread said chibani
Dear Wien Users ,
how to determine optical gap from the graph of  optical properties ? is
determine from the graph of absorption coefficient? and how ?

2016-03-02 12:32 GMT+01:00 said chibani :

> Dear Wien Users ,
> how to interpret the graphs of the optical properties   ( The imaginary
> part of the complex dielectric and real part , the reflectivity R( w ),the
> refractive index n( w ),the absorption coefficients, the electron
> energy-loss function L( w )).
>
> Please, could you help me?
>
> Best wishes.
>
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Re: [Wien] (no subject)

2016-03-04 Thread Muhammad Sajjad
here is optimized SnO2 structure

blebleble

P   LATTICE,NONEQUIV.ATOMS:  2
136_P42/mnm
MODE OF CALC=RELA
unit=bohr
  8.990462  8.990462  6.039906 90.00 90.00 90.00
ATOM  -1: X=0. Y=0.
Z=0.
  MULT= 2  ISPLIT=
8
  -1: X=0.5000 Y=0.5000
Z=0.5000
Sn4+   NPT=  781  R0=0.1000 RMT= 1.99Z:
50.0
LOCAL ROT MATRIX:0.7071068 0.7071068
0.000
-0.7071068 0.7071068
0.000
 0.000 0.000
1.000
ATOM  -2: X=0.3071 Y=0.3071
Z=0.
  MULT= 4  ISPLIT=
8
  -2: X=0.6929 Y=0.6929
Z=0.
  -2: X=0.1929 Y=0.8071
Z=0.5000
  -2: X=0.8071 Y=0.1929
Z=0.5000
O 2-   NPT=  781  R0=0.0001 RMT= 1.72Z:
8.0
LOCAL ROT MATRIX:0.000-0.7071068
0.7071068
 0.000 0.7071068
0.7071068
-1.000 0.000
0.000
  16  NUMBER OF SYMMETRY
OPERATIONS
-1 0 0
0.
 0-1 0
0.
 0 0-1
0.

1
-1 0 0
0.
 0-1 0
0.
 0 0 1
0.

2
 0-1 0
0.
-1 0 0
0.
 0 0-1
0.

3
 0-1 0
0.
-1 0 0
0.
 0 0 1
0.

4
 0 1 0
0.
 1 0 0
0.
 0 0-1
0.

5
 0 1 0
0.
 1 0 0
0.
 0 0 1
0.

6
 1 0 0
0.
 0 1 0
0.
 0 0-1
0.

7
 1 0 0
0.
 0 1 0
0.
 0 0 1
0.

8
 0 1 0
0.5000
-1 0 0
0.5000
 0 0 1
0.5000

9
 0-1 0
0.5000
 1 0 0
0.5000
 0 0-1
0.5000

10
 0-1 0
0.5000
 1 0 0
0.5000
 0 0 1
0.5000

11
-1 0 0
0.5000
 0 1 0
0.5000
 0 0-1
0.5000

12
-1 0 0
0.5000
 0 1 0
0.5000
 0 0 1
0.5000

13
 1 0 0
0.5000
 0-1 0
0.5000
 0 0-1
0.5000

14
 1 0 0
0.5000
 0-1 0
0.5000
 0 0 1
0.5000

15
 0 1 0
0.5000
-1 0 0
0.5000
 0 0-1
0.5000

16


On Fri, Mar 4, 2016 at 1:22 PM, Qasim Mahmood 
wrote:

> Dear Wien2k users I want to optimize the the tetragonal structure of SnO2
> with space group 136_P42/mnm, the error of OPT_vol_-5.0
>
> Stop error will occure at the start, please help me, What should i do to
> overcome this error
>
> Thanks and and regards
> qasim
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
> *Mr.Qasim Mahmood*
> *Ph.D Schollar, PU,Lahore,Pakistan*
>
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>
>


-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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Re: [Wien] (no subject)

2016-03-04 Thread mourad boujnah
Dear Qassim
The problem is in RMT of your structure so in the initialisation use 5% to
reduce it then it will works.
Good luck.
On Mar 4, 2016 10:23 AM, "Qasim Mahmood"  wrote:

> Dear Wien2k users I want to optimize the the tetragonal structure of SnO2
> with space group 136_P42/mnm, the error of OPT_vol_-5.0
>
> Stop error will occure at the start, please help me, What should i do to
> overcome this error
>
> Thanks and and regards
> qasim
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
> *Mr.Qasim Mahmood*
> *Ph.D Schollar, PU,Lahore,Pakistan*
>
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>
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Re: [Wien] (no subject)

2016-03-03 Thread said chibani
have you courses for explained  interpretation of optical properties?
parce que j'ai calculer les propriétés optique avec wien_14  I need to
interpret this measurement
so give me a solution


2016-03-03 11:49 GMT+01:00 Karel Vyborny :

> Dear Said,
> your question is too general for anyone here to answer in detail -
> interpreting optical properties of solids can easily be a one-semester
> course for 3rd-year physics students or so. The central quantity is the
> frequency-dependent permittivity calculated in WIEN using Eq. (14) of
> Ambrosch-Draxl et al. 2006 article (doi: 10.1016/j.cpc.2006.03.005 ) and
> its interband part, Eq. (16),  carries information about transitions
> between individual electronic bands in the material. So, you can make
> conclusions about the band structure from optical measurements.
>
> Kind regards,
>
> Karel
>
>
>
>
> --- x ---
> dr. Karel Vyborny
> Fyzikalni ustav AV CR, v.v.i.
> Cukrovarnicka 10
> Praha 6, CZ-16253
> tel: +420220318459
>
>
> On Wed, 2 Mar 2016, said chibani wrote:
>
> Dear Wien Users ,how to interpret the graphs of the optical properties
>> ( The imaginary part of the complex dielectric and real part , the
>> reflectivity R( w ),the refractive index n( w ),the absorption
>> coefficients,
>> the electron energy-loss function L( w )).
>>
>> Please, could you help me?
>>
>> Best wishes.
>>
>>
>>
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>
>
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Re: [Wien] (no subject)

2016-03-03 Thread Karel Vyborny

Dear Said,
your question is too general for anyone here to answer in detail - 
interpreting optical properties of solids can easily be a one-semester 
course for 3rd-year physics students or so. The central quantity is the 
frequency-dependent permittivity calculated in WIEN using Eq. (14) of 
Ambrosch-Draxl et al. 2006 article (doi: 10.1016/j.cpc.2006.03.005 ) and 
its interband part, Eq. (16),  carries information about transitions 
between individual electronic bands in the material. So, you can make 
conclusions about the band structure from optical measurements.


Kind regards,

Karel




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


On Wed, 2 Mar 2016, said chibani wrote:


Dear Wien Users ,how to interpret the graphs of the optical properties  
( The imaginary part of the complex dielectric and real part , the
reflectivity R( w ),the refractive index n( w ),the absorption coefficients,
the electron energy-loss function L( w )).

Please, could you help me?

Best wishes.


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Re: [Wien] (no subject)

2016-02-21 Thread Gavin Abo

Below is a list of the documentation that I know about for case.intrans:

a) The article titled "BoltzTraP. A code for calculating band-structure 
dependent quantities" by G. Madsen and D. J. Singh [ 
http://arxiv.org/abs/cond-mat/0602203v1 ]
b) The BoltzTraP UserGuide.  This is UserGuide.pdf found inside 
BoltzTraP.tar.bz2 in the doc folder [ 
http://www.icams.de/content/departments/cmat/boltztrap/ ].
c) The BoltzTraP source code inside BoltzTraP.tar.bz2 [ 
http://www.icams.de/content/uploads/boltztrap/BoltzTraP.tar.bz2 ].  The 
tau model parameters are documented in the source code (m_input.F90 in 
the src folder) [ 
https://github.com/gsabo/BoltzTraP-Patches/blob/master/1.2.5/tau_model.txt 
].


On 2/21/2016 1:44 AM, boudiaf khadidja wrote:
Dear Developers and users, I am a new user of BoltzTraP, with wien2k,i 
need more informations about intrns file.

with regards,
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Re: [Wien] (no subject)

2016-02-21 Thread Dr. K. C. Bhamu
You can take it from experimental reported data (i.e. experimental
relaxation time).


Bhamu


On Sun, Feb 21, 2016 at 1:14 PM, boudiaf khadidja <
boudiafkhadidj...@gmail.com> wrote:

> in the BoltzTraP code, if the relaxation time taken as a constant, what it
> is this constant equal?
>
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Re: [Wien] (no subject)

2016-02-02 Thread Gavin Abo
Sorry, there is a mistake in my previous post.  The BACKSPACE(2) should 
be BACKSPACE(22).


I was able to reproduce the error (with gfortran 4.8.4 on Ubuntu 14.04 
LTS), and changing line 1015 in SRC_mixer/mixer.F


from

write(22,*)':WARNING: K-list has changed'

to

BACKSPACE(22)
write(22,*)':WARNING: K-list has changed'

resolved the error.  Though, I only tested it on the TiC volume 
optimization example.  So if anyone wants to do further testing of the 
fix with ifort and gfortran, I have attached mixer.patch. Just place it 
in SRC_mixer, and apply it while in that directory with the terminal 
command:


patch -b mixer.F mixer.patch

Then, recompile with siteconfig (or do it manually: make; cp mixer ..).

The above patch will maintain writing of the "K-list has changed" 
message to case.scf.


Alternatively, the suggested fix of instead changing line 1015 in 
SRC_mixer/mixer.F from


write(22,*)':WARNING: K-list has changed'

to

write(21,*)':WARNING: K-list has changed'

also removed the error when I tried it, but it will write the message to 
case.scfm instead of case.scf.


On 1/26/2016 9:56 AM, said chibani wrote:
I did "nt find  "" "write(22" statements by "write(21""   in mixer.F 
please give a solution


2016-01-21 18:26 GMT+01:00 Peter Blaha >:


If the error is really caused by   gfortran  and not by an
"user-error", you can fix it by:

cd $WIENROOT/SRC_mixer/
edit mixer.F and replace two "write(22" statements by
"write(21". Then recompile:
make and
cp mixer ..

Peter Blaha

On 01/21/2016 12:49 PM, said chibani wrote:

So thank you but I don't understand this solution give me
simple ou easy
solution  if you have another compiler like ifort please pass
to me
because I have just gfortran it does not work

2016-01-21 7:42 GMT+01:00 Gavin Abo 
>>:


I don't have a code fix.

However, my understanding from the information at the
following
links is that gfortan was updated to follow the Fortran
standard for
the EOF (end of file) marker starting with versions
greater than
about 4.5, such that the WIEN2k code has to be adjusted so
that it
does not generate that error message (which indicates that
it caught
an invalid EOF operation):

[1] https://gcc.gnu.org/bugzilla/show_bug.cgi?id=52860
[2] https://gcc.gnu.org/bugzilla/show_bug.cgi?id=59513
[3]

http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12287.html

It looks like the recommended solution given in the
discussions at
those links was to use a backspace statement in the code.
Whereas,
the less recommended solutions being to use a different
compiler
like ifort [1] or possibly trying the compiler setting
-std=legacy.

Code comments in gfortran.texi:

Some legacy codes rely on allowing @code{READ} or
@code{WRITE} after the
EOF file marker in order to find the end of a file. GNU
Fortran normally
rejects these codes with a run-time error message and
suggests the user
consider @code{BACKSPACE} or @code{REWIND} to properly
position
the file before the EOF marker.  As an extension, the
run-time error may
be disabled using -std=legacy. [

https://gcc.gnu.org/viewcvs/gcc/trunk/gcc/fortran/gfortran.texi?view=markup=221575
]

So a backspace statement before the write on line 1015 in
SRC_mixer/mixer.F (of WIEN2k 14.2)

BACKSPACE(2)
write(22,*)':WARNING: K-list has changed'

or perhaps somewhere before/after one or both of the read
statements
(line 161 or 174 or 183) in SRC_mixer/scfana.f would
probably fix
the problem.

On 1/20/2016 7:32 AM, said chibani wrote:

thank you for the solution  but there is another problem
when he optimize I lanch this point -10  -5 0  5  10  in
example Tic
  S.vns -> ./S_vol_-10.0_default.vns
S.vnsup -> ./S_vol_-10.0_default.vnsup
S.vnsdn -> ./S_vol_-10.0_default.vnsdn
S.r2v -> ./S_vol_-10.0_default.r2v
S.r2vdn -> ./S_vol_-10.0_default.r2vdn

broyden files deleted, clm*, dmat*, vorb*, vresp*,
eece*, vsp*,
vns*, scf, struct and input files saved under
./S_vol_-10.0_default

running dstart in single mode
STOP DSTART ENDS
   

Re: [Wien] (no subject)

2016-02-02 Thread Laurence Marks
The change that has been incorporated already in mixer.F for the next
release is changing "write(22" to "write(21". This is KISS.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Feb 2, 2016 05:43, "Gavin Abo"  wrote:

> Sorry, there is a mistake in my previous post.  The BACKSPACE(2) should be
> BACKSPACE(22).
>
> I was able to reproduce the error (with gfortran 4.8.4 on Ubuntu 14.04
> LTS), and changing line 1015 in SRC_mixer/mixer.F
>
> from
>
> write(22,*)':WARNING: K-list has changed'
>
> to
>
> BACKSPACE(22)
> write(22,*)':WARNING: K-list has changed'
>
> resolved the error.  Though, I only tested it on the TiC volume
> optimization example.  So if anyone wants to do further testing of the fix
> with ifort and gfortran, I have attached mixer.patch.  Just place it in
> SRC_mixer, and apply it while in that directory with the terminal command:
>
> patch -b mixer.F mixer.patch
>
> Then, recompile with siteconfig (or do it manually: make; cp mixer ..).
>
> The above patch will maintain writing of the "K-list has changed" message
> to case.scf.
>
> Alternatively, the suggested fix of instead changing line 1015 in
> SRC_mixer/mixer.F from
>
> write(22,*)':WARNING: K-list has changed'
>
> to
>
> write(21,*)':WARNING: K-list has changed'
>
> also removed the error when I tried it, but it will write the message to
> case.scfm instead of case.scf.
>
> On 1/26/2016 9:56 AM, said chibani wrote:
>
> I did "nt find  "" "write(22" statements by "write(21""   in mixer.F
> please give a solution
>
> 2016-01-21 18:26 GMT+01:00 Peter Blaha :
>
>> If the error is really caused by   gfortran  and not by an "user-error",
>> you can fix it by:
>>
>> cd $WIENROOT/SRC_mixer/
>> edit mixer.F and replace two "write(22" statements by "write(21".
>> Then recompile:
>> make and
>> cp mixer ..
>>
>> Peter Blaha
>>
>> On 01/21/2016 12:49 PM, said chibani wrote:
>>
>>> So thank you but I don't understand this solution give me simple ou easy
>>> solution  if you have another compiler like ifort please pass to me
>>> because I have just gfortran it does not work
>>>
>>> 2016-01-21 7:42 GMT+01:00 Gavin Abo < 
>>> gs...@crimson.ua.edu
>>> >:
>>>
>>>
>>> I don't have a code fix.
>>>
>>> However, my understanding from the information at the following
>>> links is that gfortan was updated to follow the Fortran standard for
>>> the EOF (end of file) marker starting with versions greater than
>>> about 4.5, such that the WIEN2k code has to be adjusted so that it
>>> does not generate that error message (which indicates that it caught
>>> an invalid EOF operation):
>>>
>>> [1] https://gcc.gnu.org/bugzilla/show_bug.cgi?id=52860
>>> [2] https://gcc.gnu.org/bugzilla/show_bug.cgi?id=59513
>>> [3]
>>>
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12287.html
>>>
>>> It looks like the recommended solution given in the discussions at
>>> those links was to use a backspace statement in the code. Whereas,
>>> the less recommended solutions being to use a different compiler
>>> like ifort [1] or possibly trying the compiler setting -std=legacy.
>>>
>>> Code comments in gfortran.texi:
>>>
>>> Some legacy codes rely on allowing @code{READ} or @code{WRITE} after
>>> the
>>> EOF file marker in order to find the end of a file. GNU Fortran
>>> normally
>>> rejects these codes with a run-time error message and suggests the
>>> user
>>> consider @code{BACKSPACE} or @code{REWIND} to properly position
>>> the file before the EOF marker.  As an extension, the run-time error
>>> may
>>> be disabled using -std=legacy. [
>>>
>>> https://gcc.gnu.org/viewcvs/gcc/trunk/gcc/fortran/gfortran.texi?view=markup=221575
>>> ]
>>>
>>> So a backspace statement before the write on line 1015 in
>>> SRC_mixer/mixer.F (of WIEN2k 14.2)
>>>
>>> BACKSPACE(2)
>>> write(22,*)':WARNING: K-list has changed'
>>>
>>> or perhaps somewhere before/after one or both of the read statements
>>> (line 161 or 174 or 183) in SRC_mixer/scfana.f would probably fix
>>> the problem.
>>>
>>> On 1/20/2016 7:32 AM, said chibani wrote:
>>>
>>> thank you for the solution  but there is another problem
>>> when he optimize I lanch this point -10  -5  0  5  10  in
>>> example Tic
>>>   S.vns -> ./S_vol_-10.0_default.vns
>>> S.vnsup -> ./S_vol_-10.0_default.vnsup
>>> S.vnsdn -> ./S_vol_-10.0_default.vnsdn
>>> S.r2v -> ./S_vol_-10.0_default.r2v
>>> S.r2vdn -> ./S_vol_-10.0_default.r2vdn
>>>
>>> broyden 

Re: [Wien] (no subject)

2016-02-02 Thread Gavin Abo
Ok, thanks.  I will make that change to "write(21" in my WIEN2k code to 
be consistent with the next release.


Chibani, if it helps, attached is the new mixer.patch file. Please 
ignore the mixer.patch in my previous post, which had a mistake in it 
anyway.  You can follow the same steps in the previous post (below) to 
apply it.


On 2/2/2016 4:48 AM, Laurence Marks wrote:


The change that has been incorporated already in mixer.F for the next 
release is changing "write(22" to "write(21". This is KISS.


---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what 
nobody else has thought"

Albert Szent-Gyorgi

On Feb 2, 2016 05:43, "Gavin Abo" > wrote:


Sorry, there is a mistake in my previous post.  The BACKSPACE(2)
should be BACKSPACE(22).

I was able to reproduce the error (with gfortran 4.8.4 on Ubuntu
14.04 LTS), and changing line 1015 in SRC_mixer/mixer.F

from

write(22,*)':WARNING: K-list has changed'

to

BACKSPACE(22)
write(22,*)':WARNING: K-list has changed'

resolved the error.  Though, I only tested it on the TiC volume
optimization example.  So if anyone wants to do further testing of
the fix with ifort and gfortran, I have attached mixer.patch. 
Just place it in SRC_mixer, and apply it while in that directory

with the terminal command:

patch -b mixer.F mixer.patch

Then, recompile with siteconfig (or do it manually: make; cp mixer
..).

The above patch will maintain writing of the "K-list has changed"
message to case.scf.

Alternatively, the suggested fix of instead changing line 1015 in
SRC_mixer/mixer.F from

write(22,*)':WARNING: K-list has changed'

to

write(21,*)':WARNING: K-list has changed'

also removed the error when I tried it, but it will write the
message to case.scfm instead of case.scf.

On 1/26/2016 9:56 AM, said chibani wrote:

I did "nt find  "" "write(22" statements by "write(21""   in
mixer.F please give a solution

2016-01-21 18:26 GMT+01:00 Peter Blaha
>:

If the error is really caused by   gfortran  and not by an
"user-error", you can fix it by:

cd $WIENROOT/SRC_mixer/
edit mixer.F and replace two "write(22" statements by
"write(21". Then recompile:
make and
cp mixer ..

Peter Blaha

On 01/21/2016 12:49 PM, said chibani wrote:

So thank you but I don't understand this solution give me
simple ou easy
solution  if you have another compiler like ifort please
pass to me
because I have just gfortran it does not work

2016-01-21 7:42 GMT+01:00 Gavin Abo 
>>:


I don't have a code fix.

However, my understanding from the information at the
following
links is that gfortan was updated to follow the
Fortran standard for
the EOF (end of file) marker starting with versions
greater than
about 4.5, such that the WIEN2k code has to be
adjusted so that it
does not generate that error message (which indicates
that it caught
an invalid EOF operation):

[1] https://gcc.gnu.org/bugzilla/show_bug.cgi?id=52860
[2] https://gcc.gnu.org/bugzilla/show_bug.cgi?id=59513
[3]

http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12287.html

It looks like the recommended solution given in the
discussions at
those links was to use a backspace statement in the
code. Whereas,
the less recommended solutions being to use a
different compiler
like ifort [1] or possibly trying the compiler
setting -std=legacy.

Code comments in gfortran.texi:

Some legacy codes rely on allowing @code{READ} or
@code{WRITE} after the
EOF file marker in order to find the end of a file.
GNU Fortran normally
rejects these codes with a run-time error message and
suggests the user
consider @code{BACKSPACE} or @code{REWIND} to
properly position
the file before the EOF marker.  As an extension, the
run-time error may
be disabled using -std=legacy. [


Re: [Wien] (no subject)

2016-01-21 Thread said chibani
So thank you but I don't understand this solution give me simple ou easy
solution  if you have another compiler like ifort please pass to me because
I have just gfortran it does not work

2016-01-21 7:42 GMT+01:00 Gavin Abo :

> I don't have a code fix.
>
> However, my understanding from the information at the following links is
> that gfortan was updated to follow the Fortran standard for the EOF (end of
> file) marker starting with versions greater than about 4.5, such that the
> WIEN2k code has to be adjusted so that it does not generate that error
> message (which indicates that it caught an invalid EOF operation):
>
> [1] https://gcc.gnu.org/bugzilla/show_bug.cgi?id=52860
> [2] https://gcc.gnu.org/bugzilla/show_bug.cgi?id=59513
> [3]
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12287.html
>
> It looks like the recommended solution given in the discussions at those
> links was to use a backspace statement in the code. Whereas, the less
> recommended solutions being to use a different compiler like ifort [1] or
> possibly trying the compiler setting -std=legacy.
>
> Code comments in gfortran.texi:
>
> Some legacy codes rely on allowing @code{READ} or @code{WRITE} after the
> EOF file marker in order to find the end of a file. GNU Fortran normally
> rejects these codes with a run-time error message and suggests the user
> consider @code{BACKSPACE} or @code{REWIND} to properly position
> the file before the EOF marker.  As an extension, the run-time error may
> be disabled using -std=legacy. [
> https://gcc.gnu.org/viewcvs/gcc/trunk/gcc/fortran/gfortran.texi?view=markup=221575
> ]
>
> So a backspace statement before the write on line 1015 in
> SRC_mixer/mixer.F (of WIEN2k 14.2)
>
> BACKSPACE(2)
> write(22,*)':WARNING: K-list has changed'
>
> or perhaps somewhere before/after one or both of the read statements (line
> 161 or 174 or 183) in SRC_mixer/scfana.f would probably fix the problem.
>
> On 1/20/2016 7:32 AM, said chibani wrote:
>
>> thank you for the solution  but there is another problem
>> when he optimize I lanch this point -10  -5  0  5  10  in example Tic
>>  S.vns -> ./S_vol_-10.0_default.vns
>>S.vnsup -> ./S_vol_-10.0_default.vnsup
>>S.vnsdn -> ./S_vol_-10.0_default.vnsdn
>>S.r2v -> ./S_vol_-10.0_default.r2v
>>S.r2vdn -> ./S_vol_-10.0_default.r2vdn
>>
>> broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, vsp*, vns*,
>> scf, struct and input files saved under ./S_vol_-10.0_default
>>
>> running dstart in single mode
>> STOP DSTART ENDS
>> 3.3u 0.0s 0:03.40 99.7% 0+0k 0+392io 0pf+0w
>> 0.0u 0.0s 0:00.05 100.0% 0+0k 0+352io 0pf+0w
>> clmextrapol_lapw has generated a new S.clmsum
>> hup: Command not found.
>> STOP  LAPW0 END
>> STOP  LAPW1 END
>> STOP  LAPW2 END
>> STOP  CORE  END
>> At line 1015 of file mixer.F (unit = 22, file = 'S.scf')
>> Fortran runtime error: Sequential READ or WRITE not allowed after EOF
>> marker, possibly use REWIND or BACKSPACE
>>
>> >   stop error
>> ERROR status in S_vol__-5.0
>>
> ___
> 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] (no subject)

2016-01-21 Thread Laurence Marks
What almost certainly happened is that there was an earlier error, before
the mixer. Do "cat *.error" to find out what failed.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Jan 20, 2016 08:32, "said chibani"  wrote:

> thank you for the solution  but there is another problem
> when he optimize I lanch this point -10  -5  0  5  10  in example Tic
>  S.vns -> ./S_vol_-10.0_default.vns
>S.vnsup -> ./S_vol_-10.0_default.vnsup
>S.vnsdn -> ./S_vol_-10.0_default.vnsdn
>S.r2v -> ./S_vol_-10.0_default.r2v
>S.r2vdn -> ./S_vol_-10.0_default.r2vdn
>
> broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, vsp*, vns*, scf,
> struct and input files saved under ./S_vol_-10.0_default
>
> running dstart in single mode
> STOP DSTART ENDS
> 3.3u 0.0s 0:03.40 99.7% 0+0k 0+392io 0pf+0w
> 0.0u 0.0s 0:00.05 100.0% 0+0k 0+352io 0pf+0w
> clmextrapol_lapw has generated a new S.clmsum
> hup: Command not found.
> STOP  LAPW0 END
> STOP  LAPW1 END
> STOP  LAPW2 END
> STOP  CORE  END
> At line 1015 of file mixer.F (unit = 22, file = 'S.scf')
> Fortran runtime error: Sequential READ or WRITE not allowed after EOF
> marker, possibly use REWIND or BACKSPACE
>
> >   stop error
> ERROR status in S_vol__-5.0
>
>
> 2016-01-20 2:00 GMT+01:00 Gavin Abo :
>
>> The WIEN2k program needs the case directory and files in it (like
>> case.struct) to have the same name [
>> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-May/009136.html ].
>>
>> In your post, it looks like you have the following.
>>
>> case directory: WIEN2k
>> file: GaAs.struct
>>
>> However, it needs to be:
>>
>> case directory: GaAs
>> file: GaAs.struct
>>
>> You also have to be careful, because Linux is case sensitive [
>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05727.html
>> ].
>>
>> On 1/19/2016 6:48 AM, said chibani wrote:
>>
>> Dear WIEN2K users I'm new in wien2k, when I tried the  the example of
>> GaAS, but it doesn't work
>>
>> :~/WIEN2k$ ./GaAs.struct
>> bash: ./GaAs.struct: Permission denied
>> said@said-S:~/WIEN2k$ x nn
>>  specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
>> (about 1.d-5, 20)]
>> 2
>> At line 123 of file nn.f (unit = 20, file = 'WIEN2k.struct')
>> Fortran runtime error: End of file
>> 0.0u 0.0s 0:01.89 0.0% 0+0k 0+0io 0pf+0w
>> error: command   /home/said/Documents/nn nn.def   failed
>> I could not solve this problem give me a solution at this problem
>>
>> 2015-12-23 12:08 GMT+01:00 said chibani :
>>
>>> - I am running wien2k version 14.2 on a  system  of type ubunto 12-04
>>> LTS
>>>
>>>  I'm a new user of WIEN2k. I installed WIEN2k in ubuntu 12.04
>>>
>>> I tried the TiC calculation, but it doesn't work.
>>> When I click the "x dstart" on the page of "initialize calculation"
>>> this is displayed.
>>> error: command   /home/said/WIEN2k/dstart dstart.def   failed
>>> Then I open "view TiC.outputd and cp TiC.in0_std TiC.in0",
>>> and there is
>>> System Error
>>> Can't read file //home/said/WIEN2k/TiC/TiC.outputd
>>> I could not solve this problem by myself. Please help me
>>>
>>
>> ___
>> 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] (no subject)

2016-01-21 Thread Peter Blaha
If the error is really caused by   gfortran  and not by an "user-error", 
you can fix it by:


cd $WIENROOT/SRC_mixer/
edit mixer.F and replace two "write(22" statements by "write(21". 
Then recompile:

make and
cp mixer ..

Peter Blaha

On 01/21/2016 12:49 PM, said chibani wrote:

So thank you but I don't understand this solution give me simple ou easy
solution  if you have another compiler like ifort please pass to me
because I have just gfortran it does not work

2016-01-21 7:42 GMT+01:00 Gavin Abo >:

I don't have a code fix.

However, my understanding from the information at the following
links is that gfortan was updated to follow the Fortran standard for
the EOF (end of file) marker starting with versions greater than
about 4.5, such that the WIEN2k code has to be adjusted so that it
does not generate that error message (which indicates that it caught
an invalid EOF operation):

[1] https://gcc.gnu.org/bugzilla/show_bug.cgi?id=52860
[2] https://gcc.gnu.org/bugzilla/show_bug.cgi?id=59513
[3]
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12287.html

It looks like the recommended solution given in the discussions at
those links was to use a backspace statement in the code. Whereas,
the less recommended solutions being to use a different compiler
like ifort [1] or possibly trying the compiler setting -std=legacy.

Code comments in gfortran.texi:

Some legacy codes rely on allowing @code{READ} or @code{WRITE} after the
EOF file marker in order to find the end of a file. GNU Fortran normally
rejects these codes with a run-time error message and suggests the user
consider @code{BACKSPACE} or @code{REWIND} to properly position
the file before the EOF marker.  As an extension, the run-time error may
be disabled using -std=legacy. [

https://gcc.gnu.org/viewcvs/gcc/trunk/gcc/fortran/gfortran.texi?view=markup=221575
]

So a backspace statement before the write on line 1015 in
SRC_mixer/mixer.F (of WIEN2k 14.2)

BACKSPACE(2)
write(22,*)':WARNING: K-list has changed'

or perhaps somewhere before/after one or both of the read statements
(line 161 or 174 or 183) in SRC_mixer/scfana.f would probably fix
the problem.

On 1/20/2016 7:32 AM, said chibani wrote:

thank you for the solution  but there is another problem
when he optimize I lanch this point -10  -5  0  5  10  in
example Tic
  S.vns -> ./S_vol_-10.0_default.vns
S.vnsup -> ./S_vol_-10.0_default.vnsup
S.vnsdn -> ./S_vol_-10.0_default.vnsdn
S.r2v -> ./S_vol_-10.0_default.r2v
S.r2vdn -> ./S_vol_-10.0_default.r2vdn

broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, vsp*,
vns*, scf, struct and input files saved under ./S_vol_-10.0_default

running dstart in single mode
STOP DSTART ENDS
3.3u 0.0s 0:03.40 99.7% 0+0k 0+392io 0pf+0w
0.0u 0.0s 0:00.05 100.0% 0+0k 0+352io 0pf+0w
clmextrapol_lapw has generated a new S.clmsum
hup: Command not found.
STOP  LAPW0 END
STOP  LAPW1 END
STOP  LAPW2 END
STOP  CORE  END
At line 1015 of file mixer.F (unit = 22, file = 'S.scf')
Fortran runtime error: Sequential READ or WRITE not allowed
after EOF marker, possibly use REWIND or BACKSPACE

>   stop error
ERROR status in S_vol__-5.0

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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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Re: [Wien] (no subject)

2016-01-20 Thread Gavin Abo

I don't have a code fix.

However, my understanding from the information at the following links is 
that gfortan was updated to follow the Fortran standard for the EOF (end 
of file) marker starting with versions greater than about 4.5, such that 
the WIEN2k code has to be adjusted so that it does not generate that 
error message (which indicates that it caught an invalid EOF operation):


[1] https://gcc.gnu.org/bugzilla/show_bug.cgi?id=52860
[2] https://gcc.gnu.org/bugzilla/show_bug.cgi?id=59513
[3] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12287.html


It looks like the recommended solution given in the discussions at those 
links was to use a backspace statement in the code. Whereas, the less 
recommended solutions being to use a different compiler like ifort [1] 
or possibly trying the compiler setting -std=legacy.


Code comments in gfortran.texi:

Some legacy codes rely on allowing @code{READ} or @code{WRITE} after the
EOF file marker in order to find the end of a file. GNU Fortran normally
rejects these codes with a run-time error message and suggests the user
consider @code{BACKSPACE} or @code{REWIND} to properly position
the file before the EOF marker.  As an extension, the run-time error may
be disabled using -std=legacy. [ 
https://gcc.gnu.org/viewcvs/gcc/trunk/gcc/fortran/gfortran.texi?view=markup=221575 
]


So a backspace statement before the write on line 1015 in 
SRC_mixer/mixer.F (of WIEN2k 14.2)


BACKSPACE(2)
write(22,*)':WARNING: K-list has changed'

or perhaps somewhere before/after one or both of the read statements 
(line 161 or 174 or 183) in SRC_mixer/scfana.f would probably fix the 
problem.


On 1/20/2016 7:32 AM, said chibani wrote:

thank you for the solution  but there is another problem
when he optimize I lanch this point -10  -5  0  5  10  in example Tic
 S.vns -> ./S_vol_-10.0_default.vns
   S.vnsup -> ./S_vol_-10.0_default.vnsup
   S.vnsdn -> ./S_vol_-10.0_default.vnsdn
   S.r2v -> ./S_vol_-10.0_default.r2v
   S.r2vdn -> ./S_vol_-10.0_default.r2vdn

broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, vsp*, vns*, 
scf, struct and input files saved under ./S_vol_-10.0_default


running dstart in single mode
STOP DSTART ENDS
3.3u 0.0s 0:03.40 99.7% 0+0k 0+392io 0pf+0w
0.0u 0.0s 0:00.05 100.0% 0+0k 0+352io 0pf+0w
clmextrapol_lapw has generated a new S.clmsum
hup: Command not found.
STOP  LAPW0 END
STOP  LAPW1 END
STOP  LAPW2 END
STOP  CORE  END
At line 1015 of file mixer.F (unit = 22, file = 'S.scf')
Fortran runtime error: Sequential READ or WRITE not allowed after EOF 
marker, possibly use REWIND or BACKSPACE


>   stop error
ERROR status in S_vol__-5.0

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Re: [Wien] (no subject)

2016-01-20 Thread said chibani
thank you for the solution  but there is another problem
when he optimize I lanch this point -10  -5  0  5  10  in example Tic
 S.vns -> ./S_vol_-10.0_default.vns
   S.vnsup -> ./S_vol_-10.0_default.vnsup
   S.vnsdn -> ./S_vol_-10.0_default.vnsdn
   S.r2v -> ./S_vol_-10.0_default.r2v
   S.r2vdn -> ./S_vol_-10.0_default.r2vdn

broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, vsp*, vns*, scf,
struct and input files saved under ./S_vol_-10.0_default

running dstart in single mode
STOP DSTART ENDS
3.3u 0.0s 0:03.40 99.7% 0+0k 0+392io 0pf+0w
0.0u 0.0s 0:00.05 100.0% 0+0k 0+352io 0pf+0w
clmextrapol_lapw has generated a new S.clmsum
hup: Command not found.
STOP  LAPW0 END
STOP  LAPW1 END
STOP  LAPW2 END
STOP  CORE  END
At line 1015 of file mixer.F (unit = 22, file = 'S.scf')
Fortran runtime error: Sequential READ or WRITE not allowed after EOF
marker, possibly use REWIND or BACKSPACE

>   stop error
ERROR status in S_vol__-5.0


2016-01-20 2:00 GMT+01:00 Gavin Abo :

> The WIEN2k program needs the case directory and files in it (like
> case.struct) to have the same name [
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-May/009136.html ].
>
> In your post, it looks like you have the following.
>
> case directory: WIEN2k
> file: GaAs.struct
>
> However, it needs to be:
>
> case directory: GaAs
> file: GaAs.struct
>
> You also have to be careful, because Linux is case sensitive [
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05727.html
> ].
>
> On 1/19/2016 6:48 AM, said chibani wrote:
>
> Dear WIEN2K users I'm new in wien2k, when I tried the  the example of
> GaAS, but it doesn't work
>
> :~/WIEN2k$ ./GaAs.struct
> bash: ./GaAs.struct: Permission denied
> said@said-S:~/WIEN2k$ x nn
>  specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
> (about 1.d-5, 20)]
> 2
> At line 123 of file nn.f (unit = 20, file = 'WIEN2k.struct')
> Fortran runtime error: End of file
> 0.0u 0.0s 0:01.89 0.0% 0+0k 0+0io 0pf+0w
> error: command   /home/said/Documents/nn nn.def   failed
> I could not solve this problem give me a solution at this problem
>
> 2015-12-23 12:08 GMT+01:00 said chibani :
>
>> - I am running wien2k version 14.2 on a  system  of type ubunto 12-04 LTS
>>
>>  I'm a new user of WIEN2k. I installed WIEN2k in ubuntu 12.04
>>
>> I tried the TiC calculation, but it doesn't work.
>> When I click the "x dstart" on the page of "initialize calculation"
>> this is displayed.
>> error: command   /home/said/WIEN2k/dstart dstart.def   failed
>> Then I open "view TiC.outputd and cp TiC.in0_std TiC.in0",
>> and there is
>> System Error
>> Can't read file //home/said/WIEN2k/TiC/TiC.outputd
>> I could not solve this problem by myself. Please help me
>>
>
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Re: [Wien] (no subject)

2016-01-19 Thread Gavin Abo
The WIEN2k program needs the case directory and files in it (like 
case.struct) to have the same name [ 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-May/009136.html ].


In your post, it looks like you have the following.

case directory: WIEN2k
file: GaAs.struct

However, it needs to be:

case directory: GaAs
file: GaAs.struct

You also have to be careful, because Linux is case sensitive [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05727.html 
].


On 1/19/2016 6:48 AM, said chibani wrote:
Dear WIEN2K users I'm new in wien2k, when I tried the  the example of 
GaAS, but it doesn't work


:~/WIEN2k$ ./GaAs.struct
bash: ./GaAs.struct: Permission denied
said@said-S:~/WIEN2k$ x nn
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, 
dstmax (about 1.d-5, 20)]

2
At line 123 of file nn.f (unit = 20, file = 'WIEN2k.struct')
Fortran runtime error: End of file
0.0u 0.0s 0:01.89 0.0% 0+0k 0+0io 0pf+0w
error: command   /home/said/Documents/nn nn.def   failed
I could not solve this problem give me a solution at this problem

2015-12-23 12:08 GMT+01:00 said chibani >:


- I am running wien2k version 14.2 on a  system  of type ubunto
12-04 LTS

I'm a new user of WIEN2k. I installed WIEN2k in ubuntu 12.04

I tried the TiC calculation, but it doesn't work.
When I click the "x dstart" on the page of "initialize calculation"
this is displayed.
error: command   /home/said/WIEN2k/dstart dstart.def   failed
Then I open "view TiC.outputd and cp TiC.in0_std TiC.in0",
and there is
System Error
Can't read file //home/said/WIEN2k/TiC/TiC.outputd
I could not solve this problem by myself. Please help me

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Re: [Wien] (no subject)

2016-01-19 Thread said chibani
Dear WIEN2K users I'm new in wien2k, when I tried the  the example of GaAS,
but it doesn't work

:~/WIEN2k$ ./GaAs.struct
bash: ./GaAs.struct: Permission denied
said@said-S:~/WIEN2k$ x nn
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
(about 1.d-5, 20)]
2
At line 123 of file nn.f (unit = 20, file = 'WIEN2k.struct')
Fortran runtime error: End of file
0.0u 0.0s 0:01.89 0.0% 0+0k 0+0io 0pf+0w
error: command   /home/said/Documents/nn nn.def   failed
I could not solve this problem give me a solution at this problem

2015-12-23 12:08 GMT+01:00 said chibani :

> - I am running wien2k version 14.2 on a  system  of type ubunto 12-04 LTS
>
>  I'm a new user of WIEN2k. I installed WIEN2k in ubuntu 12.04
>
> I tried the TiC calculation, but it doesn't work.
> When I click the "x dstart" on the page of "initialize calculation"
> this is displayed.
> error: command   /home/said/WIEN2k/dstart dstart.def   failed
> Then I open "view TiC.outputd and cp TiC.in0_std TiC.in0",
> and there is
> System Error
> Can't read file //home/said/WIEN2k/TiC/TiC.outputd
> I could not solve this problem by myself. Please help me
>
>
>
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Re: [Wien] (no subject)

2015-12-31 Thread Dr. K. C. Bhamu
Did you select proper directory?
Check on the top whether you are working in current working DIR or old one.
If you are still in old DIR select "change DIR" from left menu and choose
proper DIR.
Hope it will help.

regards








*Dr. K. C. Bhamu(UGC-Dr. D.
S. Kothari Postdoc Fellow)Department of PhysicsGoa University, Goa-403
206IndiaMob. No.  +91-9782911977*

On Thu, Dec 31, 2015 at 9:51 PM, mandeep hooda  wrote:

> Dear Wien2k users
>  I have constructed supercell of 2 x 2 x 2 for
> TiC in the TiC structure file folder as given in the manual, and made
> change in super structure file and saved. When I tried to run using the
> command init_lapw, it started doing calculations for already solved TiC,
> not for constructed supercell for doping. Then I made a separate folder for
> supercell and tried to run it showed old super clmsum file missing and then
> I copied file from TiC and still it is not working. So please guide me
> properly and tell me step by step procedure for it
>
>
>
>
>
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Re: [Wien] (no subject)

2015-12-24 Thread Gavin Abo
You probably compiled WIEN2k as a 32 bit application on a 64 bit 
Ubuntu.  So when it tries to load the 64 bit libfftw3.so.3, it gives 
that error because it needs and cannot find the 32 bit libfftw3.so.3 [ 
http://askubuntu.com/questions/436802/why-do-i-get-error-while-loading-shared-libraries-libgl-so-1-wrong-elf-class 
].


You might be able to solve the problem by installing the 32 bit 
libraries [ 
http://askubuntu.com/questions/60751/is-it-possible-to-have-32-bit-libraries-installed-on-a-64-bit-system 
]: sudo apt-get install ia32-libs


However, the recommended way to solve the problem would be to run 
siteconfig, change the compile settings to 64 bit ones, and recompile 
WIEN2k as a 64 bit application (without any compile time errors).


On 12/24/2015 9:20 AM, said chibani wrote:

dear tomas
the probleme is
error while loading shared libraries: libfftw3.so.3: wrong ELF class: ELFCLASS64
hup: Command not found.



please give men answer


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Re: [Wien] (no subject)

2015-12-24 Thread said chibani
dear tomas
the probleme is

error while loading shared libraries: libfftw3.so.3: wrong ELF class: ELFCLASS64
hup: Command not found.




please give men answer

2015-12-24 7:55 GMT+01:00 Gavin Abo :

> For Ubuntu, you can read the Ubuntu Documentation.  For example, you can
> go to:
>
> https://help.ubuntu.com/
>
> Next, enter in the search box: terminal
>
> Then, you should be able to find things like "What is a terminal and how
> do I open and use it?":
>
>
> http://askubuntu.com/questions/38162/what-is-a-terminal-and-how-do-i-open-and-use-it
>
> The error message in your email is too generic, so you need to narrow down
> or provide more information on the cause of the error.  To do that, the
> information at the following links might be helpful:
>
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11129.html
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11434.html
>
>
> On 12/23/2015 4:59 PM, said chibani wrote:
>
> DEAR TOMAS
> thank you for your answer but I d'ont understand this solution  because I
> m a new in the program lunix ubunto and wien2k  please help me
> said
>
> 2015-12-23 13:26 GMT+01:00 Tomas Kana :
>
>> Dear Said,
>> Will you try to initialize in the terminal window instead?
>> Just go to your case directory and type
>> init_lapw
>> With best regards
>> Tomas
>>
>> -- Původní zpráva --
>> Od: said chibani 
>> Komu: wien@zeus.theochem.tuwien.ac.at
>> Datum: 23. 12. 2015 12:10:24
>> Předmět: [Wien] (no subject)
>>
>> - I am running wien2k version 14.2 on a  system  of type ubunto 12-04 LTS
>>
>>  I'm a new user of WIEN2k. I installed WIEN2k in ubuntu 12.04
>>
>> I tried the TiC calculation, but it doesn't work.
>> When I click the "x dstart" on the page of "initialize calculation"
>> this is displayed.
>> error: command   /home/said/WIEN2k/dstart dstart.def   failed
>> Then I open "view TiC.outputd and cp TiC.in0_std TiC.in0",
>> and there is
>> System Error
>> Can't read file //home/said/WIEN2k/TiC/TiC.outputd
>> I could not solve this problem by myself. Please help me
>>
>>
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Re: [Wien] (no subject)

2015-12-23 Thread said chibani
DEAR TOMAS
thank you for your answer but I d'ont understand this solution  because I m
a new in the program lunix ubunto and wien2k  please help me
said

2015-12-23 13:26 GMT+01:00 Tomas Kana :

> Dear Said,
> Will you try to initialize in the terminal window instead?
> Just go to your case directory and type
> init_lapw
> With best regards
> Tomas
>
> -- Původní zpráva --
> Od: said chibani 
> Komu: wien@zeus.theochem.tuwien.ac.at
> Datum: 23. 12. 2015 12:10:24
> Předmět: [Wien] (no subject)
>
> - I am running wien2k version 14.2 on a  system  of type ubunto 12-04 LTS
>
>  I'm a new user of WIEN2k. I installed WIEN2k in ubuntu 12.04
>
> I tried the TiC calculation, but it doesn't work.
> When I click the "x dstart" on the page of "initialize calculation"
> this is displayed.
> error: command   /home/said/WIEN2k/dstart dstart.def   failed
> Then I open "view TiC.outputd and cp TiC.in0_std TiC.in0",
> and there is
> System Error
> Can't read file //home/said/WIEN2k/TiC/TiC.outputd
> I could not solve this problem by myself. Please help me
>
>
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Re: [Wien] (no subject)

2015-12-23 Thread Gavin Abo
For Ubuntu, you can read the Ubuntu Documentation.  For example, you can 
go to:


https://help.ubuntu.com/

Next, enter in the search box: terminal

Then, you should be able to find things like "What is a terminal and how 
do I open and use it?":


http://askubuntu.com/questions/38162/what-is-a-terminal-and-how-do-i-open-and-use-it

The error message in your email is too generic, so you need to narrow 
down or provide more information on the cause of the error.  To do that, 
the information at the following links might be helpful:


http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11129.html
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11434.html

On 12/23/2015 4:59 PM, said chibani wrote:

DEAR TOMAS
thank you for your answer but I d'ont understand this solution 
 because I m a new in the program lunix ubunto and wien2k  please help me

said

2015-12-23 13:26 GMT+01:00 Tomas Kana >:


Dear Said,
Will you try to initialize in the terminal window instead?
Just go to your case directory and type
init_lapw
With best regards
Tomas

-- Původní zpráva --
Od: said chibani >
Komu: wien@zeus.theochem.tuwien.ac.at

Datum: 23. 12. 2015 12:10:24
Předmět: [Wien] (no subject)


- I am running wien2k version 14.2 on a  system  of type
ubunto 12-04 LTS

I'm a new user of WIEN2k. I installed WIEN2k in ubuntu 12.04

I tried the TiC calculation, but it doesn't work.
When I click the "x dstart" on the page of "initialize
calculation"
this is displayed.
error: command   /home/said/WIEN2k/dstart dstart.def   failed
Then I open "view TiC.outputd and cp TiC.in0_std TiC.in0",
and there is
System Error
Can't read file //home/said/WIEN2k/TiC/TiC.outputd
I could not solve this problem by myself. Please help me

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Re: [Wien] (no subject)

2015-12-23 Thread Tomas Kana
Dear Said,

Will you try to initialize in the terminal window instead? 

Just go to your case directory and type 

init_lapw 

With best regards 

Tomas 


-- Původní zpráva --

Od: said chibani 

Komu: wien@zeus.theochem.tuwien.ac.at

Datum: 23. 12. 2015 12:10:24

Předmět: [Wien] (no subject)


"

- I am running wien2k version 14.2 on a  system  of type ubunto 12-04 LTS




 I'm a new user of WIEN2k. I installed WIEN2k in ubuntu 12.04 
I tried the TiC calculation, but it doesn't work.

When I click the "x dstart" on the page of "initialize calculation"

this is displayed.

error: command  /home/said/WIEN2k/dstart dstart.def  failed

Then I open "view TiC.outputd and cp TiC.in0_std TiC.in0",

and there is

System Error

Can't read file //home/said/WIEN2k/TiC/TiC.outputd

I could not solve this problem by myself. Please help me









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Re: [Wien] (no subject)

2015-12-03 Thread Lyudmila Dobysheva

02.12.2015 11:20, Dr. K. C. Bhamu wrote:

The Sc atom should be bonded only with O but when I see by repetition of
unit cell in X and Y-direction I saw that Sc atom is also bonded by
surrounding Sc. So it make me in doubt that whether the structure is
fine or there is any mistake in strut file.


When you start working with unknown compound you are to find structural 
parameters, and, among others, there should be information on 
environment of all atoms and distances to neighbors. You should compare 
this with the output of program nn.

The environments should be the same, the distances should be rather close.

Best wishes
  Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 432045(office), 722529(Fax)
E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office)
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Re: [Wien] (no subject)

2015-12-03 Thread Fecher, Gerhard
The lines connecting the atoms are to visualize the structure, they don't have 
much to do with real bonds

change the bond parameters in XCrysden for your needs !

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 Dr. K. C. Bhamu 
[kcbham...@gmail.com]
Gesendet: Donnerstag, 3. Dezember 2015 10:27
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] (no subject)

Thanks Lyudmila
I checked output of nn program. It looks like ok. But when I visualize it in 
XCrysden it looks strange. Can you see once the attached struct file in your 
XCrysden environment?


Bhamu




On Thu, Dec 3, 2015 at 3:47 PM, Lyudmila Dobysheva 
<lyuk...@mail.ru<mailto:lyuk...@mail.ru>> wrote:
02.12.2015 11:20, Dr. K. C. Bhamu wrote:
The Sc atom should be bonded only with O but when I see by repetition of
unit cell in X and Y-direction I saw that Sc atom is also bonded by
surrounding Sc. So it make me in doubt that whether the structure is
fine or there is any mistake in strut file.

When you start working with unknown compound you are to find structural 
parameters, and, among others, there should be information on environment of 
all atoms and distances to neighbors. You should compare this with the output 
of program nn.
The environments should be the same, the distances should be rather close.

Best wishes
  Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 432045(office), 722529(Fax)
E-mail: l...@ftiudm.ru<mailto:l...@ftiudm.ru>, 
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Re: [Wien] (no subject)

2015-12-03 Thread Dr. K. C. Bhamu
Yes, now it looks like real. I just changed covalent radius.

Thank you Dr. Fecher.

Bhamu








*Dr. K. C. Bhamu(UGC-Dr. D.
S. Kothari Postdoc Fellow)Department of PhysicsGoa University, Goa-403
206IndiaMob. No.  +91-9782911977*

On Thu, Dec 3, 2015 at 3:50 PM, Dr. K. C. Bhamu <kcbham...@gmail.com> wrote:

> Thanks Dr. Fecher.
> I will see.
>
> Bhamu
>
>
>
>
> On Thu, Dec 3, 2015 at 3:36 PM, Fecher, Gerhard <fec...@uni-mainz.de>
> wrote:
>
>> The lines connecting the atoms are to visualize the structure, they don't
>> have much to do with real bonds
>>
>> change the bond parameters in XCrysden for your needs !
>>
>> 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 Dr. K. C. Bhamu [
>> kcbham...@gmail.com]
>> Gesendet: Donnerstag, 3. Dezember 2015 10:27
>> An: A Mailing list for WIEN2k users
>> Betreff: Re: [Wien] (no subject)
>>
>> Thanks Lyudmila
>> I checked output of nn program. It looks like ok. But when I visualize it
>> in XCrysden it looks strange. Can you see once the attached struct file in
>> your XCrysden environment?
>>
>>
>> Bhamu
>>
>>
>>
>>
>> On Thu, Dec 3, 2015 at 3:47 PM, Lyudmila Dobysheva <lyuk...@mail.ru
>> <mailto:lyuk...@mail.ru>> wrote:
>> 02.12.2015 11:20, Dr. K. C. Bhamu wrote:
>> The Sc atom should be bonded only with O but when I see by repetition of
>> unit cell in X and Y-direction I saw that Sc atom is also bonded by
>> surrounding Sc. So it make me in doubt that whether the structure is
>> fine or there is any mistake in strut file.
>>
>> When you start working with unknown compound you are to find structural
>> parameters, and, among others, there should be information on environment
>> of all atoms and distances to neighbors. You should compare this with the
>> output of program nn.
>> The environments should be the same, the distances should be rather close.
>>
>> Best wishes
>>   Lyudmila Dobysheva
>> --
>> Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
>> 426001 Izhevsk, ul.Kirova 132
>> RUSSIA
>> --
>> Tel.:7(3412) 432045(office), 722529(Fax)
>> E-mail: l...@ftiudm.ru<mailto:l...@ftiudm.ru>, lyuk...@mail.ru> lyuk...@mail.ru> (office)
>> lyuk...@gmail.com<mailto:lyuk...@gmail.com> (home)
>> Skype:  lyuka17 (home), lyuka18 (office)
>> http://ftiudm.ru/content/view/25/103/lang,english/
>> --
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at<mailto: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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>>
>
>
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Re: [Wien] (no subject)

2015-12-03 Thread Dr. K. C. Bhamu
Thanks Lyudmila
I checked output of nn program. It looks like ok. But when I visualize it
in XCrysden it looks strange. Can you see once the attached struct file in
your XCrysden environment?


Bhamu




On Thu, Dec 3, 2015 at 3:47 PM, Lyudmila Dobysheva  wrote:

> 02.12.2015 11:20, Dr. K. C. Bhamu wrote:
>
>> The Sc atom should be bonded only with O but when I see by repetition of
>> unit cell in X and Y-direction I saw that Sc atom is also bonded by
>> surrounding Sc. So it make me in doubt that whether the structure is
>> fine or there is any mistake in strut file.
>>
>
> When you start working with unknown compound you are to find structural
> parameters, and, among others, there should be information on environment
> of all atoms and distances to neighbors. You should compare this with the
> output of program nn.
> The environments should be the same, the distances should be rather close.
>
> Best wishes
>   Lyudmila Dobysheva
> --
> Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
> 426001 Izhevsk, ul.Kirova 132
> RUSSIA
> --
> Tel.:7(3412) 432045(office), 722529(Fax)
> E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office)
> lyuk...@gmail.com (home)
> Skype:  lyuka17 (home), lyuka18 (office)
> http://ftiudm.ru/content/view/25/103/lang,english/
> --
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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Re: [Wien] (no subject)

2015-12-03 Thread Dr. K. C. Bhamu
Thanks Dr. Fecher.
I will see.

Bhamu




On Thu, Dec 3, 2015 at 3:36 PM, Fecher, Gerhard <fec...@uni-mainz.de> wrote:

> The lines connecting the atoms are to visualize the structure, they don't
> have much to do with real bonds
>
> change the bond parameters in XCrysden for your needs !
>
> 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 Dr. K. C. Bhamu [
> kcbham...@gmail.com]
> Gesendet: Donnerstag, 3. Dezember 2015 10:27
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] (no subject)
>
> Thanks Lyudmila
> I checked output of nn program. It looks like ok. But when I visualize it
> in XCrysden it looks strange. Can you see once the attached struct file in
> your XCrysden environment?
>
>
> Bhamu
>
>
>
>
> On Thu, Dec 3, 2015 at 3:47 PM, Lyudmila Dobysheva <lyuk...@mail.ru
> <mailto:lyuk...@mail.ru>> wrote:
> 02.12.2015 11:20, Dr. K. C. Bhamu wrote:
> The Sc atom should be bonded only with O but when I see by repetition of
> unit cell in X and Y-direction I saw that Sc atom is also bonded by
> surrounding Sc. So it make me in doubt that whether the structure is
> fine or there is any mistake in strut file.
>
> When you start working with unknown compound you are to find structural
> parameters, and, among others, there should be information on environment
> of all atoms and distances to neighbors. You should compare this with the
> output of program nn.
> The environments should be the same, the distances should be rather close.
>
> Best wishes
>   Lyudmila Dobysheva
> --
> Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
> 426001 Izhevsk, ul.Kirova 132
> RUSSIA
> --
> Tel.:7(3412) 432045(office), 722529(Fax)
> E-mail: l...@ftiudm.ru<mailto:l...@ftiudm.ru>, lyuk...@mail.ru lyuk...@mail.ru> (office)
> lyuk...@gmail.com<mailto:lyuk...@gmail.com> (home)
> Skype:  lyuka17 (home), lyuka18 (office)
> http://ftiudm.ru/content/view/25/103/lang,english/
> --
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at<mailto: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] (no subject)

2015-11-23 Thread Peter Blaha

I hope you have changed the "0" with the atom-number you want to emphasisze.

And: For a large cell with rather delocalized electrons it might be that 
you have to enlarge the size parameter considerable. Try, just for fun, 
0.2 --> 5.0 and check if you see anything.


PS: I assume, that   x spaghettidoes not give any message about 
enf-of-file of case.qtl,  ?


Am 23.11.2015 um 20:21 schrieb mitra narimani:

I  used number 2 for line switch, the problem of my band structure is
that in line
0  1   0.2   # jatom, jtype, size of heavier plotting
when I change the jatom or jtype or size of heavior plotting, my band
structure doesnt have any change and remain same as defult and s, p, d,
f characters not be shown, however I run x lapw2 -p -c -so -band -qtl.My
case has 96 atoms with impurity doped it by 3%. Is the version 14.2 able
to solve this problem which you suggest me befor?


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--
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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Re: [Wien] (no subject)

2015-09-20 Thread Peter Blaha
On the last screen of   "siteconfig"  it was telling you, that now every 
user which wants to use wien2k should execute


./userconfig_lapw

This will setup the environment for you.

Am 19.09.2015 um 15:58 schrieb Mohammed S. Mohammed:

After finish the setup and when try to make
./w2web
the following massage appeares
###
# w2web starter   #
# Copyright (C) 2001 luitz.at #
###
Environment variable WIENROOT not set!

please advise me

Thank you
Yours
Mohammed Said Abu-Elmagd


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Re: [Wien] (no subject)

2015-09-04 Thread Gavin Abo
On page 73 in the UG, it is outputM (with a capital M).  This is 
different from the outputm (with a lower case m) in your email.


Like bcc Cr, you should not use min_lapw on the TiC usersguide example 
as it has "fixed" atomic positions at (0,0,0) and (0.5,0.5,0.5) [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg00864.html 
].  min_lapw is for structures with "free" atomic positions like O 
(x,x,0) in the TiO2 example [ 
http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/WIEN2k-getting_started.pdf 
(slide 5) ].


Prof. L. Marks can probably better answer your mixer questions (about 
ESX, EKIN, ... ).


EKIN is likely a kinetic energy and ESUM is likely a sum of energies.  I 
don't know what ESX stands for.


I think the two numbers next to OCC are probably because one is for spin 
up and the other is for spin down.


On 9/4/2015 8:38 AM, Dr. K. C. Bhamu wrote:

Dear Gavin Abo
I satisfied with your previous reply but just for query I have another 
question.


I checked TiC.outputm file as mentioned on page no 73 of UG for 
grep..WARN.

its shows

root@lenovopc:~/wien_work/excercise/TiC# grep :WARN TiC.outputm

 :WARN : Iteration   13 occurs more than once in this scf file!!!

Is it a sign of any problem?

What is meaning of  ESX, EKIN, ESUM in this file (I can guess these 
are some energies)? Why OCC is double printed like for Ti(J=1) OCC= 
2.00E+00 2.00E+00 ??


I scratched mailing list and UG but did not find.

 :WARN : Iteration   13 occurs more than once in this scf file!!!
 JATOM =1   J =1
  ESX  =  -7.1323412414E+02 OCC = 2.00E+00  2.00E+00
   ESUM,EKIN =   -767.695848954000 0.000E+000
 JATOM =1   J =2
  ESX  =  -7.6610929538E+01 OCC = 2.00E+00  2.00E+00
   ESUM,EKIN =   -1480.92997309200 0.000E+000
 JATOM =1   J =3
  ESX  =  -6.3548252810E+01 OCC = 2.00E+00  2.00E+00
   ESUM,EKIN =   -1557.54090263000 0.000E+000
 JATOM =1   J =4
  ESX  =  -1.2540010918E+02 OCC = 4.00E+00  4.00E+00
   ESUM,EKIN =   -1621.08915544000 0.000E+000
 JATOM =2   J =1
  ESX  =  -3.7471061572E+01 OCC = 2.00E+00  2.00E+00
   ESUM,EKIN =   -1746.48926462400 0.000E+000
   ESUM =   -1783.96032619600
 13. ITERATION

Sincerely
Bhamu

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Re: [Wien] (no subject)

2015-09-04 Thread Laurence Marks
Hmmm, not sure I can remember exactly what ESUM, EKIN are.

One general comment about the Wien case.output* files compared to the
simpler log files case.scf*, the later end up being collated into case.scf.
These files tend to have in them material which was at one time useful for
something, often checking or debugging. Sometimes some cleaning of those
files takes place, often not and material in them may be 1, 5 or 10 years
old. To track down what everything not obvious means one has to go and look
at the Fortran code -- and even the authors may not remember (I don't
always, it's called grey hair).

N.B., Caveat, I am not responsible for all of them, but will take blame for
case.outputm.

On Fri, Sep 4, 2015 at 12:13 PM, Gavin Abo  wrote:

> On page 73 in the UG, it is outputM (with a capital M).  This is
> different from the outputm (with a lower case m) in your email.
>
> Like bcc Cr, you should not use min_lapw on the TiC usersguide example
> as it has "fixed" atomic positions at (0,0,0) and (0.5,0.5,0.5) [
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg00864.html
> ].  min_lapw is for structures with "free" atomic positions like O
> (x,x,0) in the TiO2 example [
>
> http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/WIEN2k-getting_started.pdf
> (slide 5) ].
>
> Prof. L. Marks can probably better answer your mixer questions (about
> ESX, EKIN, ... ).
>
> EKIN is likely a kinetic energy and ESUM is likely a sum of energies.  I
> don't know what ESX stands for.
>
> I think the two numbers next to OCC are probably because one is for spin
> up and the other is for spin down.
>
> On 9/4/2015 8:38 AM, Dr. K. C. Bhamu wrote:
> > Dear Gavin Abo
> > I satisfied with your previous reply but just for query I have another
> > question.
> >
> > I checked TiC.outputm file as mentioned on page no 73 of UG for
> > grep..WARN.
> > its shows
> >
> > root@lenovopc:~/wien_work/excercise/TiC# grep :WARN TiC.outputm
> >
> >  :WARN : Iteration   13 occurs more than once in this scf file!!!
> >
> > Is it a sign of any problem?
> >
> > What is meaning of  ESX, EKIN, ESUM in this file (I can guess these
> > are some energies)? Why OCC is double printed like for Ti(J=1) OCC=
> > 2.00E+00 2.00E+00 ??
> >
> > I scratched mailing list and UG but did not find.
> >
> >  :WARN : Iteration   13 occurs more than once in this scf file!!!
> >  JATOM =1   J =1
> >   ESX  =  -7.1323412414E+02 OCC = 2.00E+00  2.00E+00
> >ESUM,EKIN =   -767.695848954000 0.000E+000
> >  JATOM =1   J =2
> >   ESX  =  -7.6610929538E+01 OCC = 2.00E+00  2.00E+00
> >ESUM,EKIN =   -1480.92997309200 0.000E+000
> >  JATOM =1   J =3
> >   ESX  =  -6.3548252810E+01 OCC = 2.00E+00  2.00E+00
> >ESUM,EKIN =   -1557.54090263000 0.000E+000
> >  JATOM =1   J =4
> >   ESX  =  -1.2540010918E+02 OCC = 4.00E+00  4.00E+00
> >ESUM,EKIN =   -1621.08915544000 0.000E+000
> >  JATOM =2   J =1
> >   ESX  =  -3.7471061572E+01 OCC = 2.00E+00  2.00E+00
> >ESUM,EKIN =   -1746.48926462400 0.000E+000
> >ESUM =   -1783.96032619600
> >  13. ITERATION
> >
> > Sincerely
> > Bhamu
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Corrosion in 4D: MURI4D.numis.northwestern.edu
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Re: [Wien] (no subject)

2015-07-20 Thread sikander Azam
Dear sir Gerhard
Please guide me what to change in the NiO_new.inst file, I am sorry to say
I don't know.
With best regards
sikander

On Mon, Jul 20, 2015 at 2:08 AM, Fecher, Gerhard fec...@uni-mainz.de
wrote:

 why did you continue after the program told you:
 You have to change your atomic configuration in NiO_new.inst

 Ciao
 Gerhard

 DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
 I think the problem, to be quite honest with you,
 is that you have never actually known what the question is.

 
 Dr. Gerhard H. Fecher
 Institut of Inorganic and Analytical Chemistry
 Johannes Gutenberg - University
 55099 Mainz
 and
 Max Planck Institute for Chemical Physics of Solids
 01187 Dresden
 
 Von: wien-boun...@zeus.theochem.tuwien.ac.at [
 wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von sikander Azam [
 sikander.physi...@gmail.com]
 Gesendet: Montag, 20. Juli 2015 10:46
 An: Wien@zeus.theochem.tuwien.ac.at
 Betreff: [Wien] (no subject)

 Dear Wien2K user
 I am facing the following problem in the initialization please help me.
 Thanks in advance
 regards
 sikander

 -6.0
 LSTART ENDS
 0.043u 0.014s 0:05.41 0.9% 0+0k 0+120io 0pf+0w
 ERROR !!! nstop, iter, tets, test 362 1 9.99974752427E-007 nstop,
 iter, tets, test 362 1 9.99974752427E-007  nstop, iter, tets, test 362
 1 9.99974752427E-007 nstop, iter, tets, test 362 1
 9.99974752427E-007
 You have to change your atomic configuration in NiO_new.inst
 - continue with kgen or edit the NiO_new.inst file and rerun lstart
 (c/e)
 c
 - in  NiO_new.in1_st  select   RKmax ( usually 5.0 - 9.0 )
 - in  NiO_new.in2_st  select   LM's, GMAX and Fermi-Energy method
inputfiles prepared (10:34:19)
inputfiles for lapw1c/2c prepared, no inversion present
  (10:34:19)
kgen  (10:34:19)1  symmetry operations without
 inversion
  inversion added (non-spinpolarized non-so calculation)
   NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 20
  length of reciprocal lattice vectors:   1.319   1.319   1.319   2.714
  2.714   2.714
   Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
 1
4  k-points generated, ndiv=   2   2   2
 KGEN ENDS
 0.000u 0.008s 0:07.88 0.0% 0+0k 24+32io 2pf+0w
 - check in  NiO_new.klist  number of generated K-points
 - continue with dstart or execute kgen again or exit (c/e/x)
 c
dstart -c -p   (10:34:32) running dstart in single mode
 forrtl: severe (24): end-of-file during read, unit 81, file
 /data/khanw/4-22-15/NiO/new/NiO/new1/NiO_new/NiO_new.rsp
 Image  PCRoutineLineSource
 dstart 00457385  Unknown   Unknown  Unknown
 dstart 0040FBBE  init_ 132  init.F
 dstart 0040E921  MAIN__ 15
 dstart.F
 dstart 00403A36  Unknown   Unknown  Unknown
 libc.so.6  00395661ECDD  Unknown   Unknown  Unknown
 dstart 00403929  Unknown   Unknown  Unknown
 0.023u 0.037s 0:00.06 83.3%   0+0k 0+24io 0pf+0w
 error: command   /home/khanw/wien2k_13_comp/dstartpara -c dstart.def
  failed
stop error
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Re: [Wien] (no subject)

2015-07-20 Thread Fecher, Gerhard
why did you continue after the program told you:
You have to change your atomic configuration in NiO_new.inst 

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
I think the problem, to be quite honest with you,
is that you have never actually known what the question is.


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von sikander Azam 
[sikander.physi...@gmail.com]
Gesendet: Montag, 20. Juli 2015 10:46
An: Wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] (no subject)

Dear Wien2K user
I am facing the following problem in the initialization please help me.
Thanks in advance
regards
sikander

-6.0
LSTART ENDS
0.043u 0.014s 0:05.41 0.9% 0+0k 0+120io 0pf+0w
ERROR !!! nstop, iter, tets, test 362 1 9.99974752427E-007 nstop, iter, 
tets, test 362 1 9.99974752427E-007  nstop, iter, tets, test 362 1 
9.99974752427E-007 nstop, iter, tets, test 362 1 9.99974752427E-007
You have to change your atomic configuration in NiO_new.inst
- continue with kgen or edit the NiO_new.inst file and rerun lstart (c/e)
c
- in  NiO_new.in1_st  select   RKmax ( usually 5.0 - 9.0 )
- in  NiO_new.in2_st  select   LM's, GMAX and Fermi-Energy method
   inputfiles prepared (10:34:19)
   inputfiles for lapw1c/2c prepared, no inversion present 
 (10:34:19)
   kgen  (10:34:19)1  symmetry operations without inversion
 inversion added (non-spinpolarized non-so calculation)
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
20
 length of reciprocal lattice vectors:   1.319   1.319   1.319   2.714   2.714  
 2.714
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
1
   4  k-points generated, ndiv=   2   2   2
KGEN ENDS
0.000u 0.008s 0:07.88 0.0% 0+0k 24+32io 2pf+0w
- check in  NiO_new.klist  number of generated K-points
- continue with dstart or execute kgen again or exit (c/e/x)
c
   dstart -c -p   (10:34:32) running dstart in single mode
forrtl: severe (24): end-of-file during read, unit 81, file 
/data/khanw/4-22-15/NiO/new/NiO/new1/NiO_new/NiO_new.rsp
Image  PCRoutineLineSource
dstart 00457385  Unknown   Unknown  Unknown
dstart 0040FBBE  init_ 132  init.F
dstart 0040E921  MAIN__ 15  dstart.F
dstart 00403A36  Unknown   Unknown  Unknown
libc.so.6  00395661ECDD  Unknown   Unknown  Unknown
dstart 00403929  Unknown   Unknown  Unknown
0.023u 0.037s 0:00.06 83.3%   0+0k 0+24io 0pf+0w
error: command   /home/khanw/wien2k_13_comp/dstartpara -c dstart.def   failed
   stop error
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Re: [Wien] (no subject)

2015-07-06 Thread Oleg Rubel
There are two possibilities: use structure editor (an octave tool, which is a 
part of Wien2k) or VESTA package. See this thread for details
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12541.html

Once you have the surface, layers can be removed manually to achieve a desired 
termination. If the material is an insulator, the surface terminated with one 
type of atoms may be metallic and not stable; it will undergo a surface 
reconstruction.

I hope it will help
Oleg

 On Jul 6, 2015, at 11:17, chin Sansu chinsa...@yahoo.in wrote:
 
 Dear Wien2k users
 
 Is there any way to terminate atomic-layer of a surface with particular 
 atomic layers in 2D cases?
 Like in ABC compound I want to terminate my surface layer once with A, B and 
 then C.
 I looked around previous mails but no specific approach found.
 Any help will be acknowledged. 
 
 best
 Chin
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Re: [Wien] (no subject)

2015-07-06 Thread Peter Blaha

Use the structeditor (see UG).

It is a very versatile tool and can create a surface from a bulk 
structure with arbitrary surface index and chosen atom at the top layer.




On 07/06/2015 05:17 PM, chin Sansu wrote:

Dear Wien2k users

Is there any way to terminate atomic-layer of a surface with particular
atomic layers in 2D cases?
Like in ABC compound I want to terminate my surface layer once with A, B
and then C.
I looked around previous mails but no specific approach found.
Any help will be acknowledged.

best
Chin


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--
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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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Re: [Wien] (no subject)

2015-06-10 Thread pieper


Dear Sikander Azam,

there seems to be agreement that DFT calculates the ground state, and 
that this state is occupied at T=0 K. So there are two cases:


1) If comparison with your experiment works at some finite temperature 
it stands to reason that the probability of observing the ground state 
is large. Thermodynamics tells you that this should be the case when 
excitation energies (at least for operators related to your experiment) 
are large compared to thermal energy.


2) If comparison with your experiment does not work ... you might look 
in this mailing list if you did something wrong in the calculations. Or 
your computational model of the situation is wrong. Or your system is 
not in the ground state. Or ...


Best luck with your coparisons

Martin Pieper

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


Am 09.06.2015 12:02, schrieb sikandar azam:

Dear All
Please answer me this question
explain why zero kelvin DFT based calculations are compared with
experimentally calculated values at 0 K temp

with regards
sikander
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Re: [Wien] (no subject)

2015-06-09 Thread Nazia Erum
Thanks Mr. Rahnama but the question is still there that why zero kelvin DFT 
based calculations are compared with experimentally calculated values at  0 K 
temp

 thanks

 



Date: Tue, 9 Jun 2015 12:12:06 +
From: rahn...@hsu.ac.ir
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] (no subject)



Dear Sikander,
DFT based calculations are the ground state calculations. In this state, Energy 
of system without any perturbation is minimum at Zero K.
Regards,
Rahnama




From: sikandar azam sikandar...@yahoo.com
To: wien@zeus.theochem.tuwien.ac.at
Sent: Tuesday, June 9, 2015 2:32:33 PM
Subject: [Wien] (no subject)





Dear All
Please answer me this question
explain why zero kelvin DFT based calculations are compared with experimentally 
calculated values at 0 K temp

with regards
sikander
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Re: [Wien] (no subject)

2015-06-09 Thread rahnama
Dear Sikander, 
DFT based calculations are the ground state calculations. In this state, Energy 
of system without any perturbation is minimum at Zero K. 
Regards, 
Rahnama 


From: sikandar azam sikandar...@yahoo.com 
To: wien@zeus.theochem.tuwien.ac.at 
Sent: Tuesday, June 9, 2015 2:32:33 PM 
Subject: [Wien] (no subject) 

Dear All 
Please answer me this question 
explain why zero kelvin DFT based calculations are compared with experimentally 
calculated values at 0 K temp 
with regards 
sikander 

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Re: [Wien] (no subject)

2015-05-07 Thread Gavin Abo
There is x qtl.  You can read about it in section 8.19 of the WIEN2k 
14.2 usersguide starting on page 167 [ 
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ].


For 4f orbitals, there is a general set or a cubic set [ 
http://winter.group.shef.ac.uk/orbitron/AOs/4f/index.html ].


In case.inq, you can select the one you want by setting:

l = 3 and QSPLIT = 2 for the general set

or

l = 3 and QSPLIT = 5 for the cubic set

On 5/6/2015 10:08 AM, sandeep wrote:

Dear all!

   I wanted to plot the density of states for 4f degenerate states 
similar to the eg and t2g states of d states. In wien2k the next 
successive state generally corresponds to the degenerate states of d, 
but could not make the same for f states. how to do that?


thanks in advance...

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Re: [Wien] (no subject)

2015-05-05 Thread Elias Assmann

Hi,

I am a bit late to this thread, but I wanted to point to this earlier 
post where I had the same problem:


http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10349.html

I /think/ I found that the error happened with gfortran but not ifort 
(which might help explain how the bug slipped through).  This thread


http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07949.html

also discusses evidently the same issue.  But about -fno-whole-file, 
note that on my machine (gfortran 4.8), the docs say “The 
'-fno-whole-file' option is deprecated and may lead to wrong code”; in 
gfortran 4.9 the option was effectively removed 
https://gcc.gnu.org/wiki/GFortran/News#gfortran_4.9.  Anyhow I do not 
see how -fno-whole-file relates to the end-of-file issue.



Finally there is this gcc bug report:

https://gcc.gnu.org/bugzilla/show_bug.cgi?id=44477

which seems to me to imply that gfortran is simply adhering to a 
stricter interpretation of the standard than ifort (as it often does). 
But note that I have not checked if the issue in mixer.F is really the 
same as in the bug report.


HTH,

Elias

On 04/16/2015 07:42 AM, Jiayi Wu wrote:

Dear wien2k users:
I am a new Wien2k user . I am running version 13.1 on debian7.7.0
compiling with gfortran. The purpose of my calculations is to get the
DOS of Fe2CrAl including the spin-orbit coupling.I am following the user
guide for this calculation.

runsp_lapw
save_lapw case_nrel
initso_lapw
runsp_lapw -so

There are the case.inso
WFFIL
  4  1  0  llmax,ipr,kpot
  -10.   10.0   emin,emax (output energy window)
1.  1.  1. direction of magnetization (lattice vectors)
  2   number of atoms for which RLO is added
  1   -4.97  0.0005  atom number,e-lo,de (case.in1), repeat NX times
  3   -4.97  0.0005  atom number,e-lo,de (case.in1), repeat NX times
  2 2,4number of atoms for which SO is switch off; atoms


But, it happens after I was running runsp_lapw -so . Checking the STDOUT
I have the following:

hup: Command not found.
STOP  LAPW0 END
STOP  LAPW1 END
STOP  LAPW1 END
STOP LAPWSO END
STOP  LAPW2 END
STOP  LAPW2 END
STOP  CORE  END
STOP  CORE  END
At line 968 of file mixer.F (unit = 22, file = 'FeCrAlSi.scf')
Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, 
possibly use REWIND or BACKSPACE


  stop error


Have tried many methods, but those did not work. I do not know where was
wrong and how should I do. Please help me, thanks!

Jiayi



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Re: [Wien] (no subject)

2015-04-23 Thread Laurence Marks
While there is some rationale to changing the angles to 90, this is in
general not appropriate.

Rather than doing this I suggest working through the examples in the Wien2k
documentation. There are also examples in the Lecture notes on the web
page. This will teach you a lot.

On Thu, Apr 23, 2015 at 10:02 AM, delamora delam...@unam.mx wrote:

 The simplest perivskite is
 a=b=c
 alpha=beta=gamma=90
 A: 1/2,1/2,1/2
 B: 0,0,0
 O: 1/2,0,0
 0,1/2,0
 0,0,1/2
 space group 221
 so, if you have alpha=89.999 you can adjust to 90.
 Now, if you have alpha=89.9 you can adjust to 90 for learning purposes,
 the calculation will be quite fast, but the final calculation you should
 use 89.9 and the pbnm group that has lower symmetry
 Pablo

 
 De: wien-boun...@zeus.theochem.tuwien.ac.at 
 wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Víctor Luaña Cabal 
 vic...@fluor.quimica.uniovi.es
 Enviado: jueves, 23 de abril de 2015 07:54 a. m.
 Para: A Mailing list for WIEN2k users
 Cc: Victor Luaña
 Asunto: Re: [Wien] (no subject)

 On Thu, Apr 23, 2015 at 05:56:00PM +0530, Shakeel Khandy wrote:
  I m a beginner and i want to study a compound of ABO3 type pervoskite
 with
  space group *pbnm*.I have got confused with the atomic positions of
  *pbnm *spacegroup.
  Although the experimental atomic positions are in my hand,but the problem
  lies in the negative atomic positions given by experimental data. Is
 there
  any other method to have the required atomic positions.

 Shakeel,

 1) The crystallographic description of coordinates assumes periodicity.
So x=-0.12 is identical to 1+x=1-0.12. Any crystallographer is trained
to do the operation quickly and the easy way is thinking

 1 = 0.9(10)
   - as mant 9's as it is needed

 2) ¿Don't have a professor to traing you? ¿Don't have books on
crystallography available?

 3) Assuming the answers are NO in both cases let me recommend
you some materials appropriate to the level of your question

 a) My own slides on the subject

http://azufre.quimica.uniovi.es/DetEst/

Sorry by the spanish. Use google translate as you need.

 b) An excellent and recent manual by italian crystallographers:

C. Giacovazzo, Ed. Fundamentals of crystallography, IUCr  Oxford Univ
 Press
IUCR: 0198555784, 1992

There is a new edition, but I don't have it al hand.

 4) This type of question should be solved by your prof./teacher

 Good luck,
   Dr. Víctor Luaña
 --
  .  .DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
 / `' \   I think the problem, to be quite honest with you,
/(o)(o)\  is that you have never actually known what the question is.
   /`. \/ .'\
  /   '`'`   \ Lo mediocre es peor que lo bueno, pero también es peor
  |  \'`'`/  | que lo malo, porque la mediocridad no es un grado, es una
  |  |'`'`|  | actitud
   \/`'`'`'\/  -- Jorge Wasenberg, 2015
 ===(((==)))==+=
 ! Dr.Víctor Luaña, in silico chemist  prof. ! Mediocre is worse than
 ! Departamento de Química Física y Analítica ! good, but it is also
 ! Universidad de Oviedo, 33006-Oviedo, Spain ! worse than bad, because
 ! e-mail:   vic...@fluor.quimica.uniovi.es   ! mediocrity is not a grade,
 ! phone: +34-985-103491  fax: +34-985-103125 ! it is an attitude
 ++
  GroupPage : http://azufre.quimica.uniovi.es/
  (being reworked)
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-- 
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Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
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Re: [Wien] (no subject)

2015-04-23 Thread delamora
The simplest perivskite is
a=b=c
alpha=beta=gamma=90
A: 1/2,1/2,1/2
B: 0,0,0
O: 1/2,0,0
0,1/2,0
0,0,1/2
space group 221
so, if you have alpha=89.999 you can adjust to 90.
Now, if you have alpha=89.9 you can adjust to 90 for learning purposes, the 
calculation will be quite fast, but the final calculation you should use 89.9 
and the pbnm group that has lower symmetry
Pablo


De: wien-boun...@zeus.theochem.tuwien.ac.at 
wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Víctor Luaña Cabal 
vic...@fluor.quimica.uniovi.es
Enviado: jueves, 23 de abril de 2015 07:54 a. m.
Para: A Mailing list for WIEN2k users
Cc: Victor Luaña
Asunto: Re: [Wien] (no subject)

On Thu, Apr 23, 2015 at 05:56:00PM +0530, Shakeel Khandy wrote:
 I m a beginner and i want to study a compound of ABO3 type pervoskite with
 space group *pbnm*.I have got confused with the atomic positions of
 *pbnm *spacegroup.
 Although the experimental atomic positions are in my hand,but the problem
 lies in the negative atomic positions given by experimental data. Is there
 any other method to have the required atomic positions.

Shakeel,

1) The crystallographic description of coordinates assumes periodicity.
   So x=-0.12 is identical to 1+x=1-0.12. Any crystallographer is trained
   to do the operation quickly and the easy way is thinking

1 = 0.9(10)
  - as mant 9's as it is needed

2) ¿Don't have a professor to traing you? ¿Don't have books on
   crystallography available?

3) Assuming the answers are NO in both cases let me recommend
   you some materials appropriate to the level of your question

a) My own slides on the subject

   http://azufre.quimica.uniovi.es/DetEst/

   Sorry by the spanish. Use google translate as you need.

b) An excellent and recent manual by italian crystallographers:

   C. Giacovazzo, Ed. Fundamentals of crystallography, IUCr  Oxford Univ Press
   IUCR: 0198555784, 1992

   There is a new edition, but I don't have it al hand.

4) This type of question should be solved by your prof./teacher

Good luck,
  Dr. Víctor Luaña
--
 .  .DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
/ `' \   I think the problem, to be quite honest with you,
   /(o)(o)\  is that you have never actually known what the question is.
  /`. \/ .'\
 /   '`'`   \ Lo mediocre es peor que lo bueno, pero también es peor
 |  \'`'`/  | que lo malo, porque la mediocridad no es un grado, es una
 |  |'`'`|  | actitud
  \/`'`'`'\/  -- Jorge Wasenberg, 2015
===(((==)))==+=
! Dr.Víctor Luaña, in silico chemist  prof. ! Mediocre is worse than
! Departamento de Química Física y Analítica ! good, but it is also
! Universidad de Oviedo, 33006-Oviedo, Spain ! worse than bad, because
! e-mail:   vic...@fluor.quimica.uniovi.es   ! mediocrity is not a grade,
! phone: +34-985-103491  fax: +34-985-103125 ! it is an attitude
++
 GroupPage : http://azufre.quimica.uniovi.es/
 (being reworked)
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Re: [Wien] (no subject)

2015-04-23 Thread Víctor Luaña Cabal
On Thu, Apr 23, 2015 at 05:56:00PM +0530, Shakeel Khandy wrote:
 I m a beginner and i want to study a compound of ABO3 type pervoskite with
 space group *pbnm*.I have got confused with the atomic positions of
 *pbnm *spacegroup.
 Although the experimental atomic positions are in my hand,but the problem
 lies in the negative atomic positions given by experimental data. Is there
 any other method to have the required atomic positions.

Shakeel,

1) The crystallographic description of coordinates assumes periodicity.
   So x=-0.12 is identical to 1+x=1-0.12. Any crystallographer is trained
   to do the operation quickly and the easy way is thinking

1 = 0.9(10)
  - as mant 9's as it is needed

2) ¿Don't have a professor to traing you? ¿Don't have books on
   crystallography available?

3) Assuming the answers are NO in both cases let me recommend
   you some materials appropriate to the level of your question

a) My own slides on the subject

   http://azufre.quimica.uniovi.es/DetEst/

   Sorry by the spanish. Use google translate as you need.

b) An excellent and recent manual by italian crystallographers:

   C. Giacovazzo, Ed. Fundamentals of crystallography, IUCr  Oxford Univ Press
   IUCR: 0198555784, 1992

   There is a new edition, but I don't have it al hand.

4) This type of question should be solved by your prof./teacher

Good luck,
  Dr. Víctor Luaña
--
 .  .DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
/ `' \   I think the problem, to be quite honest with you,
   /(o)(o)\  is that you have never actually known what the question is.
  /`. \/ .'\ 
 /   '`'`   \ Lo mediocre es peor que lo bueno, pero también es peor
 |  \'`'`/  | que lo malo, porque la mediocridad no es un grado, es una
 |  |'`'`|  | actitud
  \/`'`'`'\/  -- Jorge Wasenberg, 2015
===(((==)))==+=
! Dr.Víctor Luaña, in silico chemist  prof. ! Mediocre is worse than
! Departamento de Química Física y Analítica ! good, but it is also
! Universidad de Oviedo, 33006-Oviedo, Spain ! worse than bad, because
! e-mail:   vic...@fluor.quimica.uniovi.es   ! mediocrity is not a grade,
! phone: +34-985-103491  fax: +34-985-103125 ! it is an attitude
++
 GroupPage : http://azufre.quimica.uniovi.es/
 (being reworked)
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Re: [Wien] (no subject)

2015-04-23 Thread Laurence Marks
Negative atomic position just means that someone did not properly reduce
them. Just add 1.0, or use them as is, they should be corrected by the
code to their conventional forms.

___
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Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
Research is to see what everybody else has seen, and to think what nobody
else has thought
Albert Szent-Gyorgi
On Apr 23, 2015 7:27 AM, Shakeel Khandy shakeelkhand...@gmail.com wrote:

   I m a beginner and i want to study a compound of ABO3 type pervoskite
 with space group *pbnm*.I have got confused with the atomic positions of *pbnm
 *spacegroup. Although the experimental atomic positions are in my
 hand,but the problem lies in the negative atomic positions given by
 experimental data. Is there any other method to have the required atomic
 positions.


  Thanking You

  Shakeel

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Re: [Wien] (no subject)

2015-04-01 Thread Peter Blaha

No reasonable information - no help possible.

My guess:  your structure is (very ??) wrong.

On 03/31/2015 09:51 AM, Suman Bangar wrote:

i found an error about Li,H and added H
we take rmt for Li=2.0, H=1.3, addaed H=0.95 in space group of
fm-225,in NaCl structure (B1).

Error in LAPW1
  'SELECT' - no energy limits found for L= 0
  'SELECT' - E-bottom -200.0   E-top -200.0

please suggest me

thanx


with regards
suman banger
s.o.s.in physics
jiwaji university
gwalior m.p.
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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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Re: [Wien] (no subject)

2015-03-08 Thread Gavin Abo

Search the archive:

http://www.mail-archive.com/search?q=%22FERMI+-+Error%22l=wien@zeus.theochem.tuwien.ac.at

On 3/8/2015 1:53 AM, Qasim Mahmood wrote:

Dear Wien2k Users,
I am working on alloys under pressure study during run SCF following 
error occur. what should I do?


FORTRAN STOP FERMI - Error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error

   stop error
*/
Mr.Qasim Mahmood
/*
*/Ph.D Schollar, PU,Lahore,Pakistan/*


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Re: [Wien] (no subject)

2015-01-30 Thread Dr. K. C. Bhamu
Thank you very much Prof Blaha and Prof Khuong.

regards
Bhamu



On Thu, Jan 29, 2015 at 9:56 PM, Peter Blaha pbl...@theochem.tuwien.ac.at
wrote:

 An optical band gap is usually a direct band gap (You can't change the
 momentum of the electron by photons, only if they are coupled to phonons
 too).

 The experimental gap can be both, the fundamental (maybe indirect) or
 the optical gap, this depends if the experimental gap was measured
 optically or by photoemission/inverse PE.


 On 01/29/2015 02:11 PM, Dr. K. C. Bhamu wrote:

 Dear Wien2k User
 I am still waiting for my question.

 The question is that If a compound shows two band gaps, direct and
 indirect then which one should be compared with optical/experimental
 band gap?

 regards

 *Bhamu*
 **

 On Fri, Jan 9, 2015 at 10:56 AM, Dr. K. C. Bhamu kcbham...@gmail.com
 mailto:kcbham...@gmail.com wrote:

 Dear Wien2k Users

 Optical band gap of a ternary compound is 3.5eV and by theoretical
 calculations its showing two band gaps direct and indirect around
 2.1 and 3.2 eV, respectively.

 Which band gap I should use to compare with optical value?


 regards

 Bhamu

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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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Re: [Wien] (no subject)

2015-01-29 Thread Peter Blaha
An optical band gap is usually a direct band gap (You can't change the 
momentum of the electron by photons, only if they are coupled to phonons 
too).


The experimental gap can be both, the fundamental (maybe indirect) or 
the optical gap, this depends if the experimental gap was measured 
optically or by photoemission/inverse PE.



On 01/29/2015 02:11 PM, Dr. K. C. Bhamu wrote:

Dear Wien2k User
I am still waiting for my question.

The question is that If a compound shows two band gaps, direct and
indirect then which one should be compared with optical/experimental
band gap?

regards

*Bhamu*
**

On Fri, Jan 9, 2015 at 10:56 AM, Dr. K. C. Bhamu kcbham...@gmail.com
mailto:kcbham...@gmail.com wrote:

Dear Wien2k Users

Optical band gap of a ternary compound is 3.5eV and by theoretical
calculations its showing two band gaps direct and indirect around
2.1 and 3.2 eV, respectively.

Which band gap I should use to compare with optical value?


regards

Bhamu

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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
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Re: [Wien] (no subject)

2015-01-29 Thread Dr. K. C. Bhamu
Dear Wien2k User
I am still waiting for my question.

The question is that If a compound shows two band gaps, direct and
indirect then which one should be compared with optical/experimental band
gap?

regards

*Bhamu*

On Fri, Jan 9, 2015 at 10:56 AM, Dr. K. C. Bhamu kcbham...@gmail.com
wrote:

 Dear Wien2k Users

 Optical band gap of a ternary compound is 3.5eV and by theoretical
 calculations its showing two band gaps direct and indirect around 2.1 and
 3.2 eV, respectively.

 Which band gap I should use to compare with optical value?


 regards

 Bhamu

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 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


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Re: [Wien] (no subject)

2015-01-29 Thread Ong Phuong Khuong (IHPC)
How do you think, direct energy band gap or indirect energy band gap? I think 
you have your answer already. Transitions in Indirect band gap require phonon 
while direct band gap doesn’t.

**
Dr. Khuong P. Ong
Senior Scientist
Functional Material (team leader)
Materials Science  Engineering Department Institute of High
 Performance Computing
1 Fusionopolis Way, #16-16, Connexis, Singapore 138632
Mob:  +65. 81885057
Tel(Off): +65. 64191566
Fax:  +65. 64632536
*

From: wien-boun...@zeus.theochem.tuwien.ac.at 
[mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Dr. K. C. Bhamu
Sent: Thursday, 29 January, 2015 9:11 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] (no subject)

Dear Wien2k User
I am still waiting for my question.
The question is that If a compound shows two band gaps, direct and indirect 
then which one should be compared with optical/experimental band gap?
regards

Bhamu

On Fri, Jan 9, 2015 at 10:56 AM, Dr. K. C. Bhamu 
kcbham...@gmail.commailto:kcbham...@gmail.com wrote:
Dear Wien2k Users
Optical band gap of a ternary compound is 3.5eV and by theoretical calculations 
its showing two band gaps direct and indirect around 2.1 and 3.2 eV, 
respectively.
Which band gap I should use to compare with optical value?

regards
Bhamu

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Re: [Wien] (no subject)

2015-01-01 Thread Peter Blaha


GGA+U needs a spin-polarized setup. However, you can do a nonmagnetic 
calculation
using:
runsp_c_lapw -orb

Am 01.01.2015 um 12:08 schrieb Karima Karim:

Dear All
could you please let me know what change we can make to  calculated SCF with 
GGA+U for non magnetic (NM)

I found error

ERROR: option -orb does not exist !

what is a problem



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--
-
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Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pbl...@theochem.tuwien.ac.at
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Re: [Wien] (no subject)

2015-01-01 Thread sandeep
try...including case.inorb from scr directory in wien2k installed directory
On 01-Jan-2015 4:40 pm, Karima Karim karima...@yahoo.fr wrote:

 Dear All
 could you please let me know what change we can make to  calculated SCF
 with GGA+U for non magnetic (NM)

 I found error

 ERROR: option -orb does not exist !

 what is a problem



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Re: [Wien] (no subject)

2014-12-27 Thread tran

Hi,

In case.scf several magnetic moments are printed (their definitions
are obvious):

:MMINT:  MAGNETIC MOMENT IN INTERSTITIAL
:MMI001: MAGNETIC MOMENT IN SPHERE   1,2,3,etc.
:MMTOT:  MAGNETIC MOMENT IN CELL

For instance, if the experimental value is the atomic magnetic moment in
an antiferromagnetic system, then it has to be compared to :MMI00X.
You need to know what the experimental value is (for one atom or for
the entire unit cell, etc.).

F. Tran

On Sat, 27 Dec 2014, wien learner wrote:


Dear Users! Why in some of the systems huge magnetic moments are observed, say 
(20 to 30 bohr magnetonor even higher) whereas the experimental results are
merely 4 to 5 units of bohr magneton...how to account for the number of atoms 
in the unit cell and estimate a value comparable to the experimental magnetic
moments

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Re: [Wien] (no subject)

2014-11-21 Thread Kevin Jorissen
Hello Sikander,

The dos (tetra) program looks at all the eigenvalues that were produced by
the lapw1 program that is a part of the SCF cycle.  It calculates the DOS
by interpolating and summing those eigenvalues over k-points.

Most likely you need to
* change the upper energy limit for eigenvalues in the lapw1 input (use
w2web or edit case.in1)
* re-run the lapw1 program (use w2web or run x lapw1 on the command line)
* you already changed the upper energy limit for the dos program (tetra)
* run the tetra program again

Cheers,

Kevin


On Fri, Nov 21, 2014 at 3:01 PM, sikandar azam sikandar...@yahoo.com
wrote:

 Dear users
 I increased Emax from 1.5 to 1.9 in case.int file as shown and run x
 tetra command but the energy rangy don't increase from 20 eV. Please help
 me how to increase it.

 Regards
 Khan

 Title
  -0.60 0.002 1.900 0.001  # EMIN, DE, EMAX, Gauss-broadening(de)
   3N   0.000  # NUMBER OF DOS-CASES below, G/L/B broadening
 (Ry)
 01   total# atom, case=column in qtl-header, label
 11   Atom1 tot
 21   Atom1 s
 SUM: 0 2 # NUMBER OF SUMMATIONS, max-nr-of summands
 2 5  # this sums dos-cases 2+5 from the input above

 with regards
 sikander


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Re: [Wien] (no subject)

2014-11-21 Thread Kevin Jorissen
Hi Sikander,

most likely you made an error in the input.  Unfortunately it is impossible
to say with only this information (unless I'm mistaken).

Have you successfully completed some simpler tutorials and calculations
with WIEN2k?

Cheers,

Kevin


On Fri, Nov 21, 2014 at 3:02 PM, sikandar azam sikandar...@yahoo.com
wrote:

 Dear all
 Please help me, I got the following error during my calculation.
 **  Error in Parallel LAPW1
 **  LAPW1 STOPPED at Thu Nov 20 16:18:11 CET 2014
 **  check ERROR FILES!
 Error in LAPW1
  'SPHBES' - Error
 Error in LAPW1
  'SPHBES' - Error
 Error in LAPW1
  'SPHBES' - Error
 Error in LAPW1
  'SPHBES' - Error
 Error in LAPW1
  'SPHBES' - Error
 Error in LAPW1
  'SPHBES' - Error
 Error in LAPW1
  'SPHBES' - Error
 Error in LAPW1
  'SPHBES' - Error
 Error in LAPW1
  'SPHBES' - Error
 Error in LAPW1
  'SPHBES' - Error
 Error in LAPW1
  'SPHBES' - Error
 So please help me.
 with best regards
 sikander


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Re: [Wien] (no subject)

2014-11-16 Thread Gavin Abo
Did you upgrade your WIEN2k to the latest version (currently, 14.2) and 
run the calculation again from scratch?  If you are using an old version 
(like 11 in your email below), there were bugs in the older versions 
that might cause that error.   So you might not have that error with the 
latest version.


If you have that error with the latest version, search the mailing list 
archive for SIGSEGV [ 
http://www.mail-archive.com/search?q=SIGSEGVl=wien@zeus.theochem.tuwien.ac.at 
], you should find the different possible causes and tips for 
troubleshooting the error.


Hope that helps and good luck.

On 11/16/2014 12:13 AM, Mona Rahimian wrote:


hi friend
I want to run scf for my nano layers but I can't because scf run lapw2 
just.

I think it fall in a loop. I don't know why?
I have this messege
 lapw2 -fermi; weights wrriten
forrtl : severe (174) SIGSEGV, segmentation fault accurred
stack trace terminated abnormally
please help me
thanks
--
Mona Rahimian MSc Student
Physics Department,
College of Sciences
Shiraz University, Shiraz, Iran
E-mail address:rahimia...@ymail.com


*From:* ?Kevin Jorissen? ?kevinjorissen...@gmail.com?
*To:* ?A Mailing list for WIEN2k users? 
?wien@zeus.theochem.tuwien.ac.at?

*Sent:* Tuesday, 28 October 2014, 2:24:57
*Subject:* Re: [Wien] (no subject)

1. Upgrade WIEN2k ; your version is much too old.  We have version 
14.1 now.
2. Spend a few hours reading the users guide and do the TiC example in 
the back of the users guide.
3.  Keep an eye out for the next WIEN2k workshop -- a great way to 
learn all about WIEN2k from the experts.


We'll be happy to help you out beyond that!  Welcome to WIEN2k!

Cheers

Kevin


On Tue, Oct 28, 2014 at 10:19 AM, Mona Rahimian rahimia...@ymail.com 
mailto:rahimia...@ymail.com wrote:


Dear prof.Blaha. I want to start a relax calculation for mu
supercell. My wien2k is 11. It doesnt have  -min. what should I do
-- 
Mona Rahimian MSc Student

Physics Department,
College of Sciences
Shiraz University, Shiraz, Iran
E-mail address:rahimia...@ymail.com
mailto:address%3arahimia...@ymail.com

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Re: [Wien] (no subject)

2014-11-15 Thread Mona Rahimian


hi friend
I want to run scf for my nano layers but I can't because scf run lapw2 just.
I think it fall in a loop. I don't know why?
I have this messege 

 lapw2 -fermi; weights wrriten 

forrtl : severe (174) SIGSEGV, segmentation fault accurred
stack trace terminated abnormally
please help methanks
 
-- 

Mona Rahimian MSc Student

Physics Department,

College of Sciences

Shiraz University, Shiraz, Iran

E-mail address:rahimia...@ymail.com 




 From: ‪Kevin Jorissen‬ ‪kevinjorissen...@gmail.com‬
To: ‪A Mailing list for WIEN2k users‬ ‪wien@zeus.theochem.tuwien.ac.at‬ 
Sent: Tuesday, 28 October 2014, 2:24:57
Subject: Re: [Wien] (no subject)
 


1. Upgrade WIEN2k ; your version is much too old.  We have version 14.1 now.
2. Spend a few hours reading the users guide and do the TiC example in the back 
of the users guide.
3.  Keep an eye out for the next WIEN2k workshop -- a great way to learn all 
about WIEN2k from the experts.

We'll be happy to help you out beyond that!  Welcome to WIEN2k!

Cheers

Kevin



On Tue, Oct 28, 2014 at 10:19 AM, Mona Rahimian rahimia...@ymail.com wrote:

Dear prof.Blaha. I want to start a relax calculation for mu supercell. My 
wien2k is 11. It doesnt have  -min. what should I do

 
-- 

Mona Rahimian MSc Student

Physics Department,

College of Sciences

Shiraz University, Shiraz, Iran

E-mail address:rahimia...@ymail.com 

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Re: [Wien] (no subject)

2014-10-29 Thread Elias Assmann

On 10/28/2014 10:24 AM, Kevin Jorissen wrote:

1. Upgrade WIEN2k ; your version is much too old.  We have version 14.1 now.


14.2 actually ;-P

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Re: [Wien] (no subject)

2014-10-28 Thread Kevin Jorissen
1. Upgrade WIEN2k ; your version is much too old.  We have version 14.1 now.
2. Spend a few hours reading the users guide and do the TiC example in the
back of the users guide.
3.  Keep an eye out for the next WIEN2k workshop -- a great way to learn
all about WIEN2k from the experts.

We'll be happy to help you out beyond that!  Welcome to WIEN2k!

Cheers

Kevin


On Tue, Oct 28, 2014 at 10:19 AM, Mona Rahimian rahimia...@ymail.com
wrote:

 Dear prof.Blaha. I want to start a relax calculation for mu supercell. My
 wien2k is 11. It doesnt have  -min. what should I do

 --
 Mona Rahimian MSc Student
 Physics Department,
 College of Sciences
 Shiraz University, Shiraz, Iran
 E-mail address:rahimia...@ymail.com

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Re: [Wien] (no subject)

2014-09-23 Thread Kevin Jorissen
You should post
- your input structure
- the exact input you gave after typing x supercell
- the output structure


(1*1*1 means you're just replicating your original structure ... possibly
converting the lattice type -- right?)

Cheers,

Kevin


On Tue, Sep 23, 2014 at 1:39 PM, kalsoom Khan kkkhan.qu...@yahoo.com
wrote:

 Dear All
 I need your help regarding the super cell, I have the structure with two
 atoms, one atom have 2 positions and the other atoms have five positions. I
 make the super cell with 1*1*1, and the first atom got four positions while
 the 2nd atom got 10 positions but i need three positions for the first atom
 and 8 positions for the second atom. So please help me what should I do.
 with regrads
 Kalsoom


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Re: [Wien] (no subject)

2014-08-29 Thread Fecher, Gerhard
Please set-up youre e-mail programm that it does not send the same e-mail mor 
than one time

Thank you very much

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

Von: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;kalsoom 
Khan [kkkhan.qu...@yahoo.com]
Gesendet: Freitag, 29. August 2014 14:10
An: A Mailing list for WIEN2k users
Betreff: [Wien] (no subject)

Dear All
Please some one send me the commands for calculating the anti-ferromagnetic 
calculation.
i did these steps
did initialization
did changes
case.inst
but when i give the command
runafm_lapw -p -orb -ec 0.1
stop error
case.inclmcopy files not found.
please guide me where is the problem..
with best regards
sikander

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Re: [Wien] (no subject)

2014-08-29 Thread Gavin Abo


Please some one send me the commands for calculating the 
anti-ferromagnetic calculation.

i did these steps
did initialization
did changes
case.inst


The commands are given in section 4.5.4 Antiferromagnetic (AFM) 
calculations of the Wien2k 13.1 usersguide [ 
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ].



but when i give the command
runafm_lapw -p -orb -ec 0.1
stop error
case.inclmcopy files not found.
please guide me where is the problem..


It seems to be telling you exactly what the problem is, which is that it 
cannot find the file called case.inclmcopy.  In section 9.6 clmcopy of 
the Wien2k userguide, it tells you that case.inclmcopy is created by x 
afminput, which most likely means that you forgot to accept this step 
(by entering y to do you want to perform an antiferromagnetic 
calculation ?) during the initialization (initialize calc. in w2web or 
init_lapw).  If the problem is not caused by that, then you need to 
determine why x afminput has failed to create the file (bad input? 
using old buggy Wien2k version? bad compile? ran out of disk space? etc.).


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Re: [Wien] (no subject)

2014-08-28 Thread Oleg Rubel
If you would resubmit your request to the mail list WITH the structure
file, someone can possibly help.

Oleg


On Thu, Aug 28, 2014 at 9:19 AM, sikandar azam sikandar...@yahoo.com wrote:
 Dear All please help me
 I am making the supercell,
 when i give
 x supercell command
 then i get this problem
 Filename of struct file:
 case.struct
  Fatal Error occured:
  Unknown lattice type: CYZ
  Program terminated.

 0.000u 0.008s 0:14.57 0.0%  0+0k 0+0io 0pf+0w
 with regards
 sikander


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Re: [Wien] (no subject)

2014-08-28 Thread Tomas Kana

Dear Sikander,

The program supercell just tells you that it does not want 

CYZ lattice.  You should rewrite your original cell in a Primitive lattice 

(P instead of CYZ). Your original CYZ lattice is base-centered. 

Rewrite the CYZ (or the number of space group) in w2web to P.

Then you must double the number of atomic positions.

To every position x,y,z you must add a position x, y+0.5, z+0.5

After finishing, check your primitive structure (P) by running 

x sgroup

and see if  case.outputsgroup  and mainly case.struct_sgroup 

knows that your cell can be given as CYZ. If your case.struct_sgroup 

is the same as the original CYZ structure, you have it. 

Then normally proceed with x supercell. 



Hope this helps.

Tomas






Dear All please help me

I am making the supercell,

when i give 

x supercell command 

then i get this problem

Filename of struct file:

case.struct

 Fatal Error occured:


 Unknown lattice type: CYZ

 Program terminated.





0.000u 0.008s 0:14.57 0.0%      0+0k 0+0io 0pf+0w

with regards

sikander





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