date:20161221

Re: [Wien] incorrect band splitting when RLO added for a system with spatial inversion

2016-12-21 Thread Peter Blaha


Emax seems converged. This is no issue.

Yes, from my point of view the "best" calculation should be to put 5p in 
core (+ .locre if necessary) and have the 6p RLO. It seems it has a 
rather large effect.


To check my results I would:

a) Calculate the qtl's with p-1/2 p3/2 splitting (x qtl -so) and check 
that within these bands there is significant character of p1/2 or p3/2. 
(Character-plot with band structure), which varies from Gamma-X 
explaining the importance of the p1/2 RLO.


b) Do a calculation without symmetry (P1) and calculate the bands in 
different "equivalent" directions of the BZ. I'd like to see that there 
is no symmetry-bug related to the RLOs.


c) I'd also would reconfirm, that after an scf calculation with SO but 
WITHOUT RLO, and just doing the bandstructure with and without RLO 
(non-selfconsistent) one gets more or less the same change (or is it an 
scf-effect ?). In addition, is the sum of eigenvalues (case.scf2) after 
lapw2 lower with RLO (check of variational principle).


In any case, looks interesting 

What says experiment ???

Am 21.12.2016 um 21:50 schrieb Martin Gmitra:

Thanks for replay!

Considering the RLO for 6P (0.3 Ry), it strengthen the spin-orbit
coupling effects rather significantly, comparable to results when
considering RLO for 5P at -8Ry, see yellow and dark red curves in the
attached plot.

Can one understand this as the orthogonality effect as you have suggested?

Important observation is that dispersions with RLO for 5P in valence
and RLO for 6P (with 5P in core) is different (yellow and dark red
curves). Anyhow, I am getting impression from your argumentation that
the correct practice would be to take 5P for core + .lcore and add the
RLO for the 6P unoccupied states, right?

If one considers this case (results shown by dark red curve, RLO for
6P) as an benchmark, results obtained when enlarging Emax up to 45 Ry
(blue plus symbols) can be assumed as converged (compare orange, green
and blue curves) but hardly reach the case with RLO for 6P. There is
still a difference of about 0.1 eV.

What do you think about the observed differences?

Do you think is there a sense to increase the Emax even more? (How to
get even more bands without increasing Rkmax?)

Best regards,
Martin Gmitra
Uni Regensburg



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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] incorrect band splitting when RLO added for a system with spatial inversion

2016-12-21 Thread Martin Gmitra

Thanks for replay!

Considering the RLO for 6P (0.3 Ry), it strengthen the spin-orbit
coupling effects rather significantly, comparable to results when
considering RLO for 5P at -8Ry, see yellow and dark red curves in the
attached plot.

Can one understand this as the orthogonality effect as you have suggested?

Important observation is that dispersions with RLO for 5P in valence
and RLO for 6P (with 5P in core) is different (yellow and dark red
curves). Anyhow, I am getting impression from your argumentation that
the correct practice would be to take 5P for core + .lcore and add the
RLO for the 6P unoccupied states, right?

If one considers this case (results shown by dark red curve, RLO for
6P) as an benchmark, results obtained when enlarging Emax up to 45 Ry
(blue plus symbols) can be assumed as converged (compare orange, green
and blue curves) but hardly reach the case with RLO for 6P. There is
still a difference of about 0.1 eV.

What do you think about the observed differences?

Do you think is there a sense to increase the Emax even more? (How to
get even more bands without increasing Rkmax?)

Best regards,
Martin Gmitra
Uni Regensburg
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Re: [Wien] w2w compilation problem during siteconfig

2016-12-21 Thread Elias Assmann

My memory may be feeble, but the Internet remembers All.

It turns out that I had this exact problem three years ago.  I even
asked a question about it on StackOverflow [1], where a helpful user
pointed out that this is a known bug in make 3.82 [2] and suggested the
solution

.SECONDEXPANSION:

%.o: $$(wildcard %.[fF])
$(FC) $(FFLAGS) -c $< -o $@

(splitting the rule should still also work, of course).

Since this problem was fixed in later versions of make and is easy to
circumvent if you are affected, I will leave my Makefiles as they are.

It remains a puzzle though that I cannot now reproduce the problem with
make 3.82 (neither with a make 3.81 that I found elsewhere).  Maybe
RedHat backported the fix?  ‘make -v’ says

GNU Make 3.82
Built for x86_64-redhat-linux-gnu


Elias


[1] http://stackoverflow.com/questions/21193024/wildcard-in-a-pattern-rule
[2] https://savannah.gnu.org/bugs/?func=detailitem_id=31621

-- 
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz   



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Re: [Wien] The self-interaction-correction still exists for U=0

2016-12-21 Thread Abderrahmane Reggad

Thank you Dr Fecher for your reply

1- My question "why " is related to the fact normally DFT+U method with
U=J=0 leads to the DFT method but for me despite the trying to control the
convergence I got a little difference. I wanted to make sure that the fact
to make U=0 and J=0 would lead the make the Hubbard term and
Double-counting terms equal to zero.

2- My second question is to know if the SIC version of Anisimov is the same
FLL variant. According to your answer the SIC variant is a FLL type.

Best regards



-- 
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Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
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Re: [Wien] w2w compilation problem during siteconfig

2016-12-21 Thread Fecher, Gerhard

nein, das hilft leider nicht,
es werden ja gar keine Objects erzeugt die clean löschen könnte

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 Peter Blaha 
[pbl...@theochem.tuwien.ac.at]
Gesendet: Mittwoch, 21. Dezember 2016 15:23
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] w2w compilation problem during siteconfig

Hilft:

cd SRC_w2w
make clean
make

???

Ich glaube ich hatte so ein Problem einmal.



On 12/21/2016 03:01 PM, Fecher, Gerhard wrote:
> Here it is,
> note that I was doing that from a putty terminal started under Windows, as I 
> am not sitting at my Linux computer.
> Don't ask me why the output is partially in Austrian ;-)
>
>
> make --version gives:
> GNU Make 3.82
> Built for x86_64-unknown-linux-gnu
> Copyright (C) 2010  Free Software Foundation, Inc.
> License GPLv3+: GNU GPL version 3 or later 
> This is free software: you are free to change and redistribute it.
> There is NO WARRANTY, to the extent permitted by law.
>
> make --debug=a lib/util_w2w.o  debug gives:
> GNU Make 3.82
> Built for x86_64-unknown-linux-gnu
> Copyright (C) 2010  Free Software Foundation, Inc.
> License GPLv3+: GNU GPL version 3 or later 
> This is free software: you are free to change and redistribute it.
> There is NO WARRANTY, to the extent permitted by law.
> Â»makeÂ«-Steuerdateien werden gelesen...
> Â»makeÂ«-Steuerdatei Â»MakefileÂ« wird gelesen...
> Â»makeÂ«-Steuerdatei Â»make.sysÂ« wird gelesen (Suchpfad) (macht nichts) 
> (keine ~-AuflÃ¶sung)...
> Aktualisiere Â»makeÂ«-Steuerdateien...
>  Betrachte Target-Datei Â»make.sysÂ«.
>   Suche nach einer impliziten Regel fÃ¼r Â»make.sysÂ«.
>   Versuche Muster-Regel mit Ersetzung Â»make.sysÂ«.
>   Versuche implizite Voraussetzung Â»make.sys,vÂ«.
>   Versuche Muster-Regel mit Ersetzung Â»make.sysÂ«.
>   Versuche implizite Voraussetzung Â»RCS/make.sys,vÂ«.
>   Versuche Muster-Regel mit Ersetzung Â»make.sysÂ«.
>   Versuche implizite Voraussetzung Â»RCS/make.sysÂ«.
>   Versuche Muster-Regel mit Ersetzung Â»make.sysÂ«.
>   Versuche implizite Voraussetzung Â»s.make.sysÂ«.
>   Versuche Muster-Regel mit Ersetzung Â»make.sysÂ«.
>   Versuche implizite Voraussetzung Â»SCCS/s.make.sysÂ«.
>   Keine implizite Regel fÃ¼r Â»make.sysÂ« gefunden.
>   Fertig mit den Voraussetzungen fÃ¼r die Ziel-Datei Â»make.sysÂ«.
>  Es ist nicht notwendig, das Target Â»make.sysÂ« neu zu erzeugen.
>  Betrachte Target-Datei Â»MakefileÂ«.
>   Suche nach einer impliziten Regel fÃ¼r Â»MakefileÂ«.
>   Versuche Muster-Regel mit Ersetzung Â»MakefileÂ«.
>   Versuche implizite Voraussetzung Â»Makefile,vÂ«.
>   Versuche Muster-Regel mit Ersetzung Â»MakefileÂ«.
>   Versuche implizite Voraussetzung Â»RCS/Makefile,vÂ«.
>   Versuche Muster-Regel mit Ersetzung Â»MakefileÂ«.
>   Versuche implizite Voraussetzung Â»RCS/MakefileÂ«.
>   Versuche Muster-Regel mit Ersetzung Â»MakefileÂ«.
>   Versuche implizite Voraussetzung Â»s.MakefileÂ«.
>   Versuche Muster-Regel mit Ersetzung Â»MakefileÂ«.
>   Versuche implizite Voraussetzung Â»SCCS/s.MakefileÂ«.
>   Keine implizite Regel fÃ¼r Â»MakefileÂ« gefunden.
>   Fertig mit den Voraussetzungen fÃ¼r die Ziel-Datei Â»MakefileÂ«.
>  Es ist nicht notwendig, das Target Â»MakefileÂ« neu zu erzeugen.
> Aktualisieren der Ziele...
> Betrachte Target-Datei Â»lib/util_w2w.oÂ«.
>  Die Datei Â»lib/util_w2w.oÂ« existiert nicht.
>  Suche nach einer impliziten Regel fÃ¼r Â»lib/util_w2w.oÂ«.
>  Versuche Muster-Regel mit Ersetzung Â»util_w2wÂ«.
>  Versuche implizite Voraussetzung Â»util_w2w.[fF]Â«.
>  Versuche Muster-Regel mit Ersetzung Â»util_w2wÂ«.
>  Versuche implizite Voraussetzung Â»util_w2w.cÂ«.
>  Versuche Muster-Regel mit Ersetzung Â»util_w2w.oÂ«.
>  Versuche implizite Voraussetzung Â»lib/util_w2w.o,vÂ«.
>  Versuche Muster-Regel mit Ersetzung Â»util_w2w.oÂ«.
>  Versuche implizite Voraussetzung Â»lib/RCS/util_w2w.o,vÂ«.
>  Versuche Muster-Regel mit Ersetzung Â»util_w2w.oÂ«.
>  Versuche implizite Voraussetzung Â»lib/RCS/util_w2w.oÂ«.
>  Versuche Muster-Regel mit Ersetzung Â»util_w2w.oÂ«.
>  Versuche implizite Voraussetzung Â»lib/s.util_w2w.oÂ«.
>  Versuche Muster-Regel mit Ersetzung Â»util_w2w.oÂ«.
>  Versuche implizite Voraussetzung Â»lib/SCCS/s.util_w2w.oÂ«.
>  Versuche Muster-Regel mit Ersetzung Â»util_w2wÂ«.
>  Versuche implizite Voraussetzung Â»util_w2w.[fF]Â«.
>  Suche nach einer Regel mit der Zwischendatei Â»util_w2w.[fF]Â«.
>   Vermeide Rekursion in den impliziten Regeln.
>   Versuche Muster-Regel mit Ersetzung Â»util_w2w.[fF]Â«.
>   Versuche

Re: [Wien] w2w compilation problem during siteconfig

2016-12-21 Thread Elias Assmann

On 12/21/2016 03:01 PM, Fecher, Gerhard wrote:
> Here it is,

Thank you.

> Don't ask me why the output is partially in Austrian ;-)

Yeah, up to the inwards-looking guillemets.  “Macht nichts” is endearing.

> make --version gives:
> GNU Make 3.82
> Built for x86_64-unknown-linux-gnu
> Copyright (C) 2010  Free Software Foundation, Inc.

Well, it is old, but it is GNU make and not that old -- I doubt that is
an issue.

> Betrachte Target-Datei »lib/util_w2w.o«.
>  Die Datei »lib/util_w2w.o« existiert nicht.
>  Suche nach einer impliziten Regel für »lib/util_w2w.o«.
>  Versuche Muster-Regel mit Ersetzung »util_w2w«.
>  Versuche implizite Voraussetzung »util_w2w.[fF]«.

There seems to be a difference here:

Considering target file 'lib/util_w2w.o'.
 File 'lib/util_w2w.o' does not exist.
 Looking for an implicit rule for 'lib/util_w2w.o'.
 Trying pattern rule with stem 'util_w2w'.
 Trying implicit prerequisite 'util_w2w.F'.

You can see that my make gives me straight '' quotes even though I have
a UTF-8 locale set.  No, that's not it …

It looks like your make does not recognize the [fF] glob.  Why this
should be, I do not understand.  I found a machine (VSC-3) that is also
running GNU make 3.82, and it does not seem to have this problem.

If you want to build wien2wannier, or just get rid of the compilation
errors, or want to help me fix this problem, you could try splitting the
rule

> $(O_DIR)/%.o: %.[fF] Makefile
> @test -d $(O_DIR) || mkdir $(O_DIR)
> $(FC) $(FFLAGS) -c $< -o$@ $(MODOPT) $(O_DIR)

into one duplicate for %.f and one %.F:

$(O_DIR)/%.o: %.f Makefile
@test -d $(O_DIR) || mkdir $(O_DIR)
$(FC) $(FFLAGS) -c $< -o$@ $(MODOPT) $(O_DIR)

$(O_DIR)/%.o: %.F Makefile
@test -d $(O_DIR) || mkdir $(O_DIR)
$(FC) $(FFLAGS) -c $< -o$@ $(MODOPT) $(O_DIR)

Elias

-- 
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz   

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Re: [Wien] w2w compilation problem during siteconfig

2016-12-21 Thread Peter Blaha


Hilft:

cd SRC_w2w
make clean
make

???

Ich glaube ich hatte so ein Problem einmal.



On 12/21/2016 03:01 PM, Fecher, Gerhard wrote:

Here it is,
note that I was doing that from a putty terminal started under Windows, as I am 
not sitting at my Linux computer.
Don't ask me why the output is partially in Austrian ;-)


make --version gives:
GNU Make 3.82
Built for x86_64-unknown-linux-gnu
Copyright (C) 2010  Free Software Foundation, Inc.
License GPLv3+: GNU GPL version 3 or later 
This is free software: you are free to change and redistribute it.
There is NO WARRANTY, to the extent permitted by law.

make --debug=a lib/util_w2w.o  debug gives:
GNU Make 3.82
Built for x86_64-unknown-linux-gnu
Copyright (C) 2010  Free Software Foundation, Inc.
License GPLv3+: GNU GPL version 3 or later 
This is free software: you are free to change and redistribute it.
There is NO WARRANTY, to the extent permitted by law.
Â»makeÂ«-Steuerdateien werden gelesen...
Â»makeÂ«-Steuerdatei Â»MakefileÂ« wird gelesen...
Â»makeÂ«-Steuerdatei Â»make.sysÂ« wird gelesen (Suchpfad) (macht nichts) (keine 
~-AuflÃ¶sung)...
Aktualisiere Â»makeÂ«-Steuerdateien...
 Betrachte Target-Datei Â»make.sysÂ«.
  Suche nach einer impliziten Regel fÃ¼r Â»make.sysÂ«.
  Versuche Muster-Regel mit Ersetzung Â»make.sysÂ«.
  Versuche implizite Voraussetzung Â»make.sys,vÂ«.
  Versuche Muster-Regel mit Ersetzung Â»make.sysÂ«.
  Versuche implizite Voraussetzung Â»RCS/make.sys,vÂ«.
  Versuche Muster-Regel mit Ersetzung Â»make.sysÂ«.
  Versuche implizite Voraussetzung Â»RCS/make.sysÂ«.
  Versuche Muster-Regel mit Ersetzung Â»make.sysÂ«.
  Versuche implizite Voraussetzung Â»s.make.sysÂ«.
  Versuche Muster-Regel mit Ersetzung Â»make.sysÂ«.
  Versuche implizite Voraussetzung Â»SCCS/s.make.sysÂ«.
  Keine implizite Regel fÃ¼r Â»make.sysÂ« gefunden.
  Fertig mit den Voraussetzungen fÃ¼r die Ziel-Datei Â»make.sysÂ«.
 Es ist nicht notwendig, das Target Â»make.sysÂ« neu zu erzeugen.
 Betrachte Target-Datei Â»MakefileÂ«.
  Suche nach einer impliziten Regel fÃ¼r Â»MakefileÂ«.
  Versuche Muster-Regel mit Ersetzung Â»MakefileÂ«.
  Versuche implizite Voraussetzung Â»Makefile,vÂ«.
  Versuche Muster-Regel mit Ersetzung Â»MakefileÂ«.
  Versuche implizite Voraussetzung Â»RCS/Makefile,vÂ«.
  Versuche Muster-Regel mit Ersetzung Â»MakefileÂ«.
  Versuche implizite Voraussetzung Â»RCS/MakefileÂ«.
  Versuche Muster-Regel mit Ersetzung Â»MakefileÂ«.
  Versuche implizite Voraussetzung Â»s.MakefileÂ«.
  Versuche Muster-Regel mit Ersetzung Â»MakefileÂ«.
  Versuche implizite Voraussetzung Â»SCCS/s.MakefileÂ«.
  Keine implizite Regel fÃ¼r Â»MakefileÂ« gefunden.
  Fertig mit den Voraussetzungen fÃ¼r die Ziel-Datei Â»MakefileÂ«.
 Es ist nicht notwendig, das Target Â»MakefileÂ« neu zu erzeugen.
Aktualisieren der Ziele...
Betrachte Target-Datei Â»lib/util_w2w.oÂ«.
 Die Datei Â»lib/util_w2w.oÂ« existiert nicht.
 Suche nach einer impliziten Regel fÃ¼r Â»lib/util_w2w.oÂ«.
 Versuche Muster-Regel mit Ersetzung Â»util_w2wÂ«.
 Versuche implizite Voraussetzung Â»util_w2w.[fF]Â«.
 Versuche Muster-Regel mit Ersetzung Â»util_w2wÂ«.
 Versuche implizite Voraussetzung Â»util_w2w.cÂ«.
 Versuche Muster-Regel mit Ersetzung Â»util_w2w.oÂ«.
 Versuche implizite Voraussetzung Â»lib/util_w2w.o,vÂ«.
 Versuche Muster-Regel mit Ersetzung Â»util_w2w.oÂ«.
 Versuche implizite Voraussetzung Â»lib/RCS/util_w2w.o,vÂ«.
 Versuche Muster-Regel mit Ersetzung Â»util_w2w.oÂ«.
 Versuche implizite Voraussetzung Â»lib/RCS/util_w2w.oÂ«.
 Versuche Muster-Regel mit Ersetzung Â»util_w2w.oÂ«.
 Versuche implizite Voraussetzung Â»lib/s.util_w2w.oÂ«.
 Versuche Muster-Regel mit Ersetzung Â»util_w2w.oÂ«.
 Versuche implizite Voraussetzung Â»lib/SCCS/s.util_w2w.oÂ«.
 Versuche Muster-Regel mit Ersetzung Â»util_w2wÂ«.
 Versuche implizite Voraussetzung Â»util_w2w.[fF]Â«.
 Suche nach einer Regel mit der Zwischendatei Â»util_w2w.[fF]Â«.
  Vermeide Rekursion in den impliziten Regeln.
  Versuche Muster-Regel mit Ersetzung Â»util_w2w.[fF]Â«.
  Versuche implizite Voraussetzung Â»util_w2w.[fF],vÂ«.
  Versuche Muster-Regel mit Ersetzung Â»util_w2w.[fF]Â«.
  Versuche implizite Voraussetzung Â»RCS/util_w2w.[fF],vÂ«.
  Versuche Muster-Regel mit Ersetzung Â»util_w2w.[fF]Â«.
  Versuche implizite Voraussetzung Â»RCS/util_w2w.[fF]Â«.
  Versuche Muster-Regel mit Ersetzung Â»util_w2w.[fF]Â«.
  Versuche implizite Voraussetzung Â»s.util_w2w.[fF]Â«.
  Versuche Muster-Regel mit Ersetzung Â»util_w2w.[fF]Â«.
  Versuche implizite Voraussetzung Â»SCCS/s.util_w2w.[fF]Â«.
 Versuche Muster-Regel mit Ersetzung Â»util_w2wÂ«.
 Versuche implizite Voraussetzung Â»util_w2w.cÂ«.
 Suche nach einer Regel mit der Zwischendatei Â»util_w2w.cÂ«.
  Vermeide Rekursion in den impliziten Regeln.
  Versuche Muster-Regel mit Ersetzung Â»util_w2wÂ«.
  Versuche implizite Voraussetzung Â»util_w2w.wÂ«.
  Versuche Muster-Regel mit Ersetzung Â»util_w2w.cÂ«.
  Versuche implizite Voraussetzung Â»util_w2w.c,vÂ«.
  Versuche Muster-Regel

Re: [Wien] w2w compilation problem during siteconfig

2016-12-21 Thread Fecher, Gerhard

Here it is,
note that I was doing that from a putty terminal started under Windows, as I am 
not sitting at my Linux computer.
Don't ask me why the output is partially in Austrian ;-)


make --version gives:
GNU Make 3.82
Built for x86_64-unknown-linux-gnu
Copyright (C) 2010  Free Software Foundation, Inc.
License GPLv3+: GNU GPL version 3 or later 
This is free software: you are free to change and redistribute it.
There is NO WARRANTY, to the extent permitted by law.

make --debug=a lib/util_w2w.o  debug gives:
GNU Make 3.82
Built for x86_64-unknown-linux-gnu
Copyright (C) 2010  Free Software Foundation, Inc.
License GPLv3+: GNU GPL version 3 or later 
This is free software: you are free to change and redistribute it.
There is NO WARRANTY, to the extent permitted by law.
Â»makeÂ«-Steuerdateien werden gelesen...
Â»makeÂ«-Steuerdatei Â»MakefileÂ« wird gelesen...
Â»makeÂ«-Steuerdatei Â»make.sysÂ« wird gelesen (Suchpfad) (macht nichts) (keine 
~-AuflÃ¶sung)...
Aktualisiere Â»makeÂ«-Steuerdateien...
 Betrachte Target-Datei Â»make.sysÂ«.
  Suche nach einer impliziten Regel fÃ¼r Â»make.sysÂ«.
  Versuche Muster-Regel mit Ersetzung Â»make.sysÂ«.
  Versuche implizite Voraussetzung Â»make.sys,vÂ«.
  Versuche Muster-Regel mit Ersetzung Â»make.sysÂ«.
  Versuche implizite Voraussetzung Â»RCS/make.sys,vÂ«.
  Versuche Muster-Regel mit Ersetzung Â»make.sysÂ«.
  Versuche implizite Voraussetzung Â»RCS/make.sysÂ«.
  Versuche Muster-Regel mit Ersetzung Â»make.sysÂ«.
  Versuche implizite Voraussetzung Â»s.make.sysÂ«.
  Versuche Muster-Regel mit Ersetzung Â»make.sysÂ«.
  Versuche implizite Voraussetzung Â»SCCS/s.make.sysÂ«.
  Keine implizite Regel fÃ¼r Â»make.sysÂ« gefunden.
  Fertig mit den Voraussetzungen fÃ¼r die Ziel-Datei Â»make.sysÂ«.
 Es ist nicht notwendig, das Target Â»make.sysÂ« neu zu erzeugen.
 Betrachte Target-Datei Â»MakefileÂ«.
  Suche nach einer impliziten Regel fÃ¼r Â»MakefileÂ«.
  Versuche Muster-Regel mit Ersetzung Â»MakefileÂ«.
  Versuche implizite Voraussetzung Â»Makefile,vÂ«.
  Versuche Muster-Regel mit Ersetzung Â»MakefileÂ«.
  Versuche implizite Voraussetzung Â»RCS/Makefile,vÂ«.
  Versuche Muster-Regel mit Ersetzung Â»MakefileÂ«.
  Versuche implizite Voraussetzung Â»RCS/MakefileÂ«.
  Versuche Muster-Regel mit Ersetzung Â»MakefileÂ«.
  Versuche implizite Voraussetzung Â»s.MakefileÂ«.
  Versuche Muster-Regel mit Ersetzung Â»MakefileÂ«.
  Versuche implizite Voraussetzung Â»SCCS/s.MakefileÂ«.
  Keine implizite Regel fÃ¼r Â»MakefileÂ« gefunden.
  Fertig mit den Voraussetzungen fÃ¼r die Ziel-Datei Â»MakefileÂ«.
 Es ist nicht notwendig, das Target Â»MakefileÂ« neu zu erzeugen.
Aktualisieren der Ziele...
Betrachte Target-Datei Â»lib/util_w2w.oÂ«.
 Die Datei Â»lib/util_w2w.oÂ« existiert nicht.
 Suche nach einer impliziten Regel fÃ¼r Â»lib/util_w2w.oÂ«.
 Versuche Muster-Regel mit Ersetzung Â»util_w2wÂ«.
 Versuche implizite Voraussetzung Â»util_w2w.[fF]Â«.
 Versuche Muster-Regel mit Ersetzung Â»util_w2wÂ«.
 Versuche implizite Voraussetzung Â»util_w2w.cÂ«.
 Versuche Muster-Regel mit Ersetzung Â»util_w2w.oÂ«.
 Versuche implizite Voraussetzung Â»lib/util_w2w.o,vÂ«.
 Versuche Muster-Regel mit Ersetzung Â»util_w2w.oÂ«.
 Versuche implizite Voraussetzung Â»lib/RCS/util_w2w.o,vÂ«.
 Versuche Muster-Regel mit Ersetzung Â»util_w2w.oÂ«.
 Versuche implizite Voraussetzung Â»lib/RCS/util_w2w.oÂ«.
 Versuche Muster-Regel mit Ersetzung Â»util_w2w.oÂ«.
 Versuche implizite Voraussetzung Â»lib/s.util_w2w.oÂ«.
 Versuche Muster-Regel mit Ersetzung Â»util_w2w.oÂ«.
 Versuche implizite Voraussetzung Â»lib/SCCS/s.util_w2w.oÂ«.
 Versuche Muster-Regel mit Ersetzung Â»util_w2wÂ«.
 Versuche implizite Voraussetzung Â»util_w2w.[fF]Â«.
 Suche nach einer Regel mit der Zwischendatei Â»util_w2w.[fF]Â«.
  Vermeide Rekursion in den impliziten Regeln.
  Versuche Muster-Regel mit Ersetzung Â»util_w2w.[fF]Â«.
  Versuche implizite Voraussetzung Â»util_w2w.[fF],vÂ«.
  Versuche Muster-Regel mit Ersetzung Â»util_w2w.[fF]Â«.
  Versuche implizite Voraussetzung Â»RCS/util_w2w.[fF],vÂ«.
  Versuche Muster-Regel mit Ersetzung Â»util_w2w.[fF]Â«.
  Versuche implizite Voraussetzung Â»RCS/util_w2w.[fF]Â«.
  Versuche Muster-Regel mit Ersetzung Â»util_w2w.[fF]Â«.
  Versuche implizite Voraussetzung Â»s.util_w2w.[fF]Â«.
  Versuche Muster-Regel mit Ersetzung Â»util_w2w.[fF]Â«.
  Versuche implizite Voraussetzung Â»SCCS/s.util_w2w.[fF]Â«.
 Versuche Muster-Regel mit Ersetzung Â»util_w2wÂ«.
 Versuche implizite Voraussetzung Â»util_w2w.cÂ«.
 Suche nach einer Regel mit der Zwischendatei Â»util_w2w.cÂ«.
  Vermeide Rekursion in den impliziten Regeln.
  Versuche Muster-Regel mit Ersetzung Â»util_w2wÂ«.
  Versuche implizite Voraussetzung Â»util_w2w.wÂ«.
  Versuche Muster-Regel mit Ersetzung Â»util_w2w.cÂ«.
  Versuche implizite Voraussetzung Â»util_w2w.c,vÂ«.
  Versuche Muster-Regel mit Ersetzung Â»util_w2w.cÂ«.
  Versuche implizite Voraussetzung Â»RCS/util_w2w.c,vÂ«.
  Versuche Muster-Regel mit Ersetzung

Re: [Wien] w2w compilation problem during siteconfig

2016-12-21 Thread Elias Assmann

On 12/21/2016 12:39 PM, Fecher, Gerhard wrote:
> make: *** Keine Regel vorhanden, um das Target »lib/util_w2w.o«, 
>   benötigt von »w2w«, zu erstellen.  Schluss.
> make: *** Keine Regel vorhanden, um das Target »lib/util_w2w.o«, 
>   benötigt von »w2wc«, zu erstellen.  Schluss.

Strange.  It should be made according to the rule

$(O_DIR)/%.o: %.[fF] Makefile
@test -d $(O_DIR) || mkdir $(O_DIR)
$(FC) $(FFLAGS) -c $< -o$@ $(MODOPT) $(O_DIR)

which seems fairly standard.  Can you please post the output of

make --version

and

make --debug=a lib/util_w2w.o

run from SRC_w2w/.

Thanks,

Elias

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TU Graz   



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[Wien] init_lapw (kgen) problem in WIEN2k_16

2016-12-21 Thread kadda AMARA

dear Lyudmila Dobysheva

thanks for your replay. the problem comes from the the new version of fftw
"fftw-3.3.5".
Best wishes.
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Re: [Wien] init_lapw (kgen) problem in WIEN2k_16

2016-12-21 Thread Lyudmila Dobysheva


20.12.2016 22:27, kadda AMARA wrote:

I compiled the WIEN2k_16 withIntel® Parallel Studio XE 2016 Cluster
Edition for Linux without any apparent problems, but I had the problem
in running init_lapw. It seems that kgen dont work well (it generate 163
kpoint instead 72 kpoint at least in my example Zr2RhAl full heusler)
see output of init_lapw above. any suggestion please?


Does earlier version give 72 points with the struct file?
Attach the struct file in order that the error (?) could be reproduced.

Best wishes
  Lyudmila Dobysheva
--
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426001 Izhevsk, ul.Kirova 132
RUSSIA
--
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[Wien] w2w compilation problem during siteconfig

2016-12-21 Thread Fecher, Gerhard

I receive with Wien2k16 (downlaoded yesterday afternoon) an compilation issue 
with the following message in  SRC_w2w/compile.msg

rm -f  lib/util_w2w.o  lib/modules.o  lib/mod_w2w.o  libr/main.o  
libr/modules_rc.o  libc/main.o  libc/modules_rc.o lib/*.mod libr/*.mod 
libc/*.mod
make: *** Keine Regel vorhanden, um das Target »lib/util_w2w.o«, 
  benötigt von »w2w«, zu erstellen.  Schluss.
make: *** Keine Regel vorhanden, um das Target »lib/util_w2w.o«, 
  benötigt von »w2wc«, zu erstellen.  Schluss.

and similar messages  about missing rules how to make util_w2w.o in the folders 
SRC_trig and SRC wplot

I don't use W2W therefore it doesn't affect me, but maybe others are affected
It might be that  there is an issue in the makefile or somthing else is 
missing. (I didn't check more details as I was compiling from abroad)

All other Wien2k16 routines are translated correctly !

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

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Re: [Wien] maximum number of inequivalent k-points in case.outputkgen

2016-12-21 Thread Peter Blaha

I attach a few subroutines for SRC_kgen, which have been changed for 
larger formats. They should now not produce "***" up to 100 k-points.


The problem is, that for 1 000 000 k-points, you also have to change 
wn_readbakgen.f in xcrysden.
(Or you do not change the "6000 format line" in reduz.f ( and stay at 
max 99 k-points.)


When it works, please let me know.


On 12/20/2016 06:52 PM, Arena Konta wrote:

Dear win2k-user,

I am running wien version 14.2 and have similar problem to that observed in 
thread 
http://wien.zeus.theochem.tuwien.ac.narkive.com/pXOQN5tX/maximum-number-of-k-points
 - the answer does not work for me. I also try to do calculation a Fermi 
surface with a very dense k-mesh (above 10, Spacegroup: 129_P4/nmm), e.g.: 
x kgen 12 or using xcrysden

In my case.outputkgen file, the maximum number of inequivalent k-points can 
only be lower than . When the number of k points is larger, it gives * 
in the rows, as shown below:

case.outputkgen
9997(  0.234479  0.456618  0.00)9998 (  0.234479  0.456618  0.012504)
 (  0.234479  0.456618  0.025008) (  0.234479  0.456618  0.037512)
 (  0.234479  0.456618  0.050016) (  0.234479  0.456618  0.062520)
 (  0.234479  0.456618  0.075024) (  0.234479  0.456618  0.087528)
 (  0.234479  0.456618  0.100032) (  0.234479  0.456618  0.112536)
 (  0.234479  0.456618  0.125040) (  0.234479  0.456618  0.137544)
 (  0.234479  0.456618  0.150048) (  0.234479  0.456618  0.162553)

in the reduz.f file i have 100 format(i6,4x,3i4,i8,2f10.5), so everything seems 
to be ok. I checked this out using gfortran and ifort compilation on two 
different machine type and still the issue persists. Can you help me?


Regards,

Arena, Moscow
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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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kgen-update.tar.gz
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Re: [Wien] WIEN2k_16

2016-12-21 Thread Elias Assmann

On 12/20/2016 11:45 PM, Martin Kroeker wrote:
>> [1m init_lapw finished ok (B;[m
>> -
>> this seems strange, but does not give a problem
> 
> …

By the way, Martin, both of your replies in this thread do not show up
as such in my mail client, there is no line like ‘delamora wrote:’ above
the quote, there is not even a ‘Re:’ in the subject.  This makes it
difficult to place the message into the proper context.  (Although, too
be fair, the archive somehow manages to place your messages properly
.)

Just saying.

Elias

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Re: [Wien] WIEN2k_16

2016-12-21 Thread Elias Assmann

On 12/21/2016 09:34 AM, Peter Blaha wrote:
> The strange symbols should not matter, but if you don't like them,
> either fix your Linux, or modify init_lapw setting   bold and normal
> 
> set bold=
> set normal=

FWIW, you can detect whether STDIN is a terminal using `tty':

$ tty # returns 0
/dev/pts/6
$ tty 

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Re: [Wien] FW: bad labeling for ISPLIT=-2?

2016-12-21 Thread Pavel Ondračka

Of course prof. Blaha is right and I have the local rotation matrix
with 45 degree rotation. Also I was not aware of the differences
between the lapw2 -qtl and qtl highlighted to me by Jianxin.
Sorry for the false alarm and thanks for explanation. 

Best regards
Pavel

Zhu, Jianxin píše v Po 19. 12. 2016 v 19:32 +:
> Dear Pavel, 
> 
> I appreciate if you can confirm Peter’s suspect that “you have a
> local rotation matrix with 45 degree rotation” for that type of atoms
> in your struct file? 
> 
> I observe from my case (even with version 14.2) a similar situation
> to yours. That is, when there is the following order of orbitals
> 
> tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
> 
> in case.qtl (from x lapw2 -qtl),  I do see DX2Y2 lies lower than DXY
> (by plotting case.dos1ev).
> 
> But on the other hand, I do see a 45 degree rotation in the struct
> file of case e.g., 
> 
> ATOM -2: X=0. Y=0.5000 Z=0.7500
> MULT= 2 ISPLIT=-2
> -2: X=0.5000 Y=0. Z=0.7500
> Fe NPT= 781 R0=.5 RMT= 2.38 Z: 26.0
> LOCAL ROT MATRIX: 0.7071068-0.7071068 0.000
>                                      0.7071068 0.7071068 0.000
>                                      0.000 0.000 1.000
> 
> Therefore, I tend to agree with Peter and think the ordering of
>  tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3 in case.qtl is tied to
> the local coordinate system. 
> Regardless, I can see the order of orbitals in DOS in consistent with
> the order in QTL. As such, it seems more cautious to look at the DOS
> plot to decide which orbitals lie lower etc, instead of merely
> looking at the order of orbitals in case.qtl.
> 
> Furthermore, if I obtain the file case.qtl by executing "x qtl”
> (instead of x lapw2 -qtl) with “qsplit=2”, "loro=0” in case.inq file,
> I do see a new  order like  
> 
> tot,0,1,PZ,PX+PY,2,DZ2,DX2Y2,DXY,DXZ+DYZ,3
> 
> 
> Peter, in the user manual, sec. 8.19 (in version 14.2), p.169, there
> is remark 
> 
>  loro integer =0 original coord. system preserved
> =1 (new z axis)
> =2 (new z and x axes)
> 
> Does the phrase "original coord. system” mean “original LOCAL coord.
> system”? 
> 
> 
> Thanks,
> 
> Jianxin
> 
> #
> Jian-Xin Zhu, Ph.D
> Theoretical Division, MS B262
> Los Alamos National Laboratory
> Los Alamos, New Mexico 87545
> Phone: (505) 667 2363 (T-4);
> (505) 667 6602 (CINT)
> Fax: (505) 665 4063
> Email (main): jxzhu.at.lanl.gov
> Email (backup): physjxzhu.at.gmail.com
> URL: http://cint.lanl.gov
> #
> 
> 
> 
> On 12/17/16, 3:25 AM, "Wien on behalf of Peter Blaha"  eus.theochem.tuwien.ac.at on behalf of pbl...@theochem.tuwien.ac.at>
> wrote:
> 
> Could it be that you have a local rotation matrix with 45 degree
> rotation ?
> 
> Am 16.12.2016 um 12:05 schrieb Pavel Ondračka:
> Dear Wien2k mailing list,
> 
> is it possible that the there are switched dxy and dx2y2 components
> for
> ISPLIT=-2?
> The case.qtl shows "tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3"
> However when I use this to check the splitting of d orbitals in
> octahedral crystal field I get actually the dx2y2 at low energy and
> dxy
> at high energy (the dz2 and dxz+dyz are as expected).
> Also the manual shows the ordering as "d-z2, d-x2y2, d-xy, (d-xz,d-
> yz)"
> so I believe the ordering of the components as written in the
> case.qtl
> field is wrong.
> BTW this is with the 16 version.
> 
> Best regards
> Pavel
> 
> 
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> 
> -- 
> ---
> ---
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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> eochem.tuwien.ac.at/index.html
> #
> Jian-Xin Zhu, Ph.D
> Theoretical Division, MS B262
> Los Alamos National Laboratory
> Los Alamos, New Mexico 87545
> Phone: (505) 667 2363 (T-4);
> (505) 667 6602 (CINT)
> Fax: (505) 665 4063
> Email (main): jxzhu.at.lanl.gov
> Email (backup): physjxzhu.at.gmail.com
> URL: http://cint.lanl.gov
> #
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Re: [Wien] WIEN2k_16

2016-12-21 Thread Peter Blaha


The script uses tput bold   and   tput sgr0
to switch between normal and bold output.

On all computers where I have access, this works, but of course there 
might be some Linux installation where it does not.


Usually it needs   terminfo  capability and the definition of a TERM.

You can always test it directly in a terminal, typing   "tput bold", and 
then see if you then get everything in bold.


The strange symbols should not matter, but if you don't like them, 
either fix your Linux, or modify init_lapw setting   bold and normal


set bold=
set normal=


On 12/20/2016 11:45 PM, Martin Kroeker wrote:

[1m init_lapw finished ok (B;[m
-
this seems strange, but does not give a problem


Apparently somebody thought it would be a good idea to include control
characters to switch portions of the script output to boldface ? Either your
terminal (emulation) program does not support the control sequences used
or - more likely - these got mangled so that only the printable portions
of them are shown verbatim.
Try editing the init_lapw script, close to its start you will find a
comment heading "functions & subroutines". One of the entries there
starts with "alias outputscreen" - change the word "echo" on that line
to read "echo -e" (which tells the "echo" tool to pass along any control
characters in the text it is given to emit)



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Re: [Wien] incorrect band splitting when RLO added for a system with spatial inversion

Re: [Wien] incorrect band splitting when RLO added for a system with spatial inversion

Re: [Wien] w2w compilation problem during siteconfig

Re: [Wien] The self-interaction-correction still exists for U=0

Re: [Wien] w2w compilation problem during siteconfig

Re: [Wien] w2w compilation problem during siteconfig

Re: [Wien] w2w compilation problem during siteconfig

Re: [Wien] w2w compilation problem during siteconfig

Re: [Wien] w2w compilation problem during siteconfig

[Wien] init_lapw (kgen) problem in WIEN2k_16

Re: [Wien] init_lapw (kgen) problem in WIEN2k_16

[Wien] w2w compilation problem during siteconfig

Re: [Wien] maximum number of inequivalent k-points in case.outputkgen

Re: [Wien] WIEN2k_16

Re: [Wien] WIEN2k_16

Re: [Wien] FW: bad labeling for ISPLIT=-2?

Re: [Wien] WIEN2k_16

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