[Wien] True half métal and false half métal

2017-08-14 Thread SEMEH NOUI 
Hello sir, I have a questions to ask you
1-I have a Heusler alloy when I calculated the band structure I find that
the energetic gap exceeds or touches the conduction band of the fermi
levels in (spin dn) direction
My question, is this compound is a half metal or metal
2-how I can distinguish a real half metal and false half metal
3-I have another compound when I applied the GGA approximation I did not
find a gap at the level of fermi but I applied the MBJ (GGA) the gap appears
My question is what I consider that this compound is metal or half metal
I will wait for your reply


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Re: [Wien] True half métal and false half métal

2017-08-14 Thread tran 

Some literature:
https://arxiv.org/pdf/1210.7738.pdf


On Monday 2017-08-14 10:51, SEMEH NOUI wrote:


Date: Mon, 14 Aug 2017 10:51:55
From: SEMEH NOUI 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] True half métal and false half métal

Hello sir, I have a questions to ask you
1-I have a Heusler alloy when I calculated the band structure I find that the 
energetic gap exceeds or touches the conduction band of the fermi levels in 
(spin
dn) direction
My question, is this compound is a half metal or metal
2-how I can distinguish a real half metal and false half metal
3-I have another compound when I applied the GGA approximation I did not find a 
gap at the level of fermi but I applied the MBJ (GGA) the gap appears
My question is what I consider that this compound is metal or half metal
I will wait for your reply

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[Wien] Problem with dstart in new version 17.1

2017-08-14 Thread Fecher, Gerhard 
I experienced a problem with dstart of version 17.1,
an error appears as given below when running a calculation for the attached 
structure  (initialisation with defaults).
A closer look, however, shows that this error does not result from lapw2 but 
from dstart.
(I found NANs in some files used by lapw0, lapw1, lapw2.)

No error appears when initializing the calculation with dstart from Version 
16.1 
(only dstart, but all other routines from 17.1).

The problem appears not for just this structure file but also for other similar 
compounds (I checked carefully)
The dstart problem does not appear for all systems, other test cases (elements 
and binaries) seem to be ok.


>   stop error

lapw2c 00403A29  Unknown   Unknown  Unknown
libc-2.22.so   2AC0C1EA06E5  __libc_start_main Unknown  Unknown
lapw2c 00403B1E  Unknown   Unknown  Unknown
lapw2c 004881F8  MAIN__375  lapw2_tmp_.F
lapw2c 00446600  fermi_111  fermi_tmp_.F
lapw2c 0044715C  fermi_tetra_  515  fermi_tmp_.F
lapw2c 004EE7DC  Unknown   Unknown  Unknown
lapw2c 004BCB33  Unknown   Unknown  Unknown
Image  PCRoutineLineSource  
   
forrtl: severe (59): list-directed I/O syntax error, unit 30, file 
/home/fecher/Bands_Work/Wien2k/test/test/test.energy
 LAPW1 END
 LAPW0 END
 

For those that are wondering why I calculate that, see: T Gruner et al., Nature 
Physics (2017) DOI: 10.1038/NPHYS4191

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


PtPdLuIn_SO_aexp.struct
Description: PtPdLuIn_SO_aexp.struct
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Re: [Wien] True half métal and false half métal

2017-08-14 Thread Fecher, Gerhard 
Please read and understand
C. Felser and G. H. Fecher (Eds.)
Spintronics : From Materials to Devices

in particular the chapters on Heusler compounds

ISBN 978-90-481-3831-9
ISBN 978-90-481-3832-6 (eBook)
DOI 10.1007/978-90-481-3832-6
Springer Dordrecht Heidelberg New York London

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 SEMEH NOUI 
[sameh.n...@gmail.com]
Gesendet: Montag, 14. August 2017 10:51
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] True half métal and false half métal

Hello sir, I have a questions to ask you
1-I have a Heusler alloy when I calculated the band structure I find that the 
energetic gap exceeds or touches the conduction band of the fermi levels in 
(spin dn) direction
My question, is this compound is a half metal or metal
2-how I can distinguish a real half metal and false half metal
3-I have another compound when I applied the GGA approximation I did not find a 
gap at the level of fermi but I applied the MBJ (GGA) the gap appears
My question is what I consider that this compound is metal or half metal
I will wait for your reply

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Re: [Wien] Problem with dstart in new version 17.1

2017-08-14 Thread Laurence Marks 
You probably have to drop/change the optimization level and/or use -ftz
(perhaps -noftz). I have seen related issues in mixer when small numbers
are added leading to NaN's being output. I blame this on Intel, although I
may be wrong.

On Mon, Aug 14, 2017 at 7:49 AM, Fecher, Gerhard 
wrote:

> I experienced a problem with dstart of version 17.1,
> an error appears as given below when running a calculation for the
> attached structure  (initialisation with defaults).
> A closer look, however, shows that this error does not result from lapw2
> but from dstart.
> (I found NANs in some files used by lapw0, lapw1, lapw2.)
>
> No error appears when initializing the calculation with dstart from
> Version 16.1
> (only dstart, but all other routines from 17.1).
>
> The problem appears not for just this structure file but also for other
> similar compounds (I checked carefully)
> The dstart problem does not appear for all systems, other test cases
> (elements and binaries) seem to be ok.
>
>
> >   stop error
>
> lapw2c 00403A29  Unknown   Unknown  Unknown
> libc-2.22.so   2AC0C1EA06E5  __libc_start_main Unknown
> Unknown
> lapw2c 00403B1E  Unknown   Unknown  Unknown
> lapw2c 004881F8  MAIN__375
> lapw2_tmp_.F
> lapw2c 00446600  fermi_111
> fermi_tmp_.F
> lapw2c 0044715C  fermi_tetra_  515
> fermi_tmp_.F
> lapw2c 004EE7DC  Unknown   Unknown  Unknown
> lapw2c 004BCB33  Unknown   Unknown  Unknown
> Image  PCRoutineLineSource
> forrtl: severe (59): list-directed I/O syntax error, unit 30, file
> /home/fecher/Bands_Work/Wien2k/test/test/test.energy
>  LAPW1 END
>  LAPW0 END
>
>
> For those that are wondering why I calculate that, see: T Gruner et al.,
> Nature Physics (2017) DOI: 10.1038/NPHYS4191
>
> 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
>



-- 
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] Problem with dstart in new version 17.1

2017-08-14 Thread Fecher, Gerhard 
I tried already -O0 

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 Laurence 
Marks [l-ma...@northwestern.edu]
Gesendet: Montag, 14. August 2017 15:46
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Problem with dstart in new version 17.1

You probably have to drop/change the optimization level and/or use -ftz 
(perhaps -noftz). I have seen related issues in mixer when small numbers are 
added leading to NaN's being output. I blame this on Intel, although I may be 
wrong.

On Mon, Aug 14, 2017 at 7:49 AM, Fecher, Gerhard 
> wrote:
I experienced a problem with dstart of version 17.1,
an error appears as given below when running a calculation for the attached 
structure  (initialisation with defaults).
A closer look, however, shows that this error does not result from lapw2 but 
from dstart.
(I found NANs in some files used by lapw0, lapw1, lapw2.)

No error appears when initializing the calculation with dstart from Version 16.1
(only dstart, but all other routines from 17.1).

The problem appears not for just this structure file but also for other similar 
compounds (I checked carefully)
The dstart problem does not appear for all systems, other test cases (elements 
and binaries) seem to be ok.


>   stop error

lapw2c 00403A29  Unknown   Unknown  Unknown
libc-2.22.so   2AC0C1EA06E5  __libc_start_main 
Unknown  Unknown
lapw2c 00403B1E  Unknown   Unknown  Unknown
lapw2c 004881F8  MAIN__375  lapw2_tmp_.F
lapw2c 00446600  fermi_111  fermi_tmp_.F
lapw2c 0044715C  fermi_tetra_  515  fermi_tmp_.F
lapw2c 004EE7DC  Unknown   Unknown  Unknown
lapw2c 004BCB33  Unknown   Unknown  Unknown
Image  PCRoutineLineSource
forrtl: severe (59): list-directed I/O syntax error, unit 30, file 
/home/fecher/Bands_Work/Wien2k/test/test/test.energy
 LAPW1 END
 LAPW0 END


For those that are wondering why I calculate that, see: T Gruner et al., Nature 
Physics (2017) DOI: 10.1038/NPHYS4191

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



--
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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