Re: [Wien] Error in wien2wannier for spin orbit coupling case

[Niraj Aryal]

Thank you Elias. The newer version of w2w ran without giving any errors for
test case. I will do more tests and let you know.

However, the compilation of executables in SRC_trig directory gave
problems. This gives me error like:

write_win_backend.f(292): error #6460: This is not a field name that is
defined in the encompassing structure.

For this, I used the executables from the old SRC_trig directory and they
work fine with the new w2w executable.

Thank you again!

On Fri, Jul 1, 2016 at 8:58 AM, Elias Assmann 
wrote:

> Dear Niraj,
>
> On 06/30/2016 08:04 PM, Niraj Aryal wrote:
> > Dear Elias
> > Thank you for your reply.
> > This is full error message I get when I run x w2w -up -so -p
> >
> > forrtl: severe (39): error during read, unit 9, file
> > /home/aryal/work_wein2k/lapw/Zr2Te2P/wannier/./wannier.vectorsoup_1
> > Image  PCRoutineLine
> > Source
> > w2wc   0043CB33  Unknown   Unknown
> Unknown
> > w2wc   00465A44  Unknown   Unknown
> Unknown
> > w2wc   00429D82  read_vec_  52
> > read_vec.f
> > w2wc   004238FD  MAIN__159
> main.f
> > w2wc   00403B9E  Unknown   Unknown
> Unknown
> > libc.so.6  0037F501ED5D  Unknown   Unknown
> Unknown
> > w2wc   00403AA9  Unknown   Unknown
> Unknown
> > 0.042u 0.037s 0:00.09 77.7%0+0k 24+32io 0pf+0w
>
> This looks a lot like the error reported recently by Wen Fong Goh on the
> mailing list and here
>  (as well as by
> others), although this observation:
>
> > However, the program runs smoothly in serial version!
>
> does not fit.
>
> So also in your case, I would advise you to try the latest development
> version.  If you send me your struct file and relevant parameters, I can
> also try it out, if the calculation is not too large.
>
> > Also as I said here:
> >
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14497.html
> ,
> >  I get no error at all when I consider bands starting from band index 1!
>
> Oops, I missed that message.  (In the interest of “netiquette”, if you
> find more information related to a previous e-mail, it is usually better
> to reply to that e-mail rather than starting a new thread.)
>
>
> Elias
>
>
>
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>


-- 
With regards

Niraj Aryal
Grad. Student
Florida State University
Tallahassee, Florida-32304
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Re: [Wien] Manually generate klist file

[Maciej Polak]

Dear Niraj,

I don't see a simple way of writing them as decimals. However, you can 
quickly adapt to the integer way of creating klist files. There are 
simple algorithms of converting decimals to fractions 
(http://stackoverflow.com/questions/5124743/algorithm-for-simplifying-decimal-to-fractions) 
and even simpler ones to later find the least common multiple 
(http://stackoverflow.com/questions/3154454/what-is-the-most-efficient-way-to-calculate-the-least-common-multiple-of-two-int) 
of the three denominators. The fourth number (the common denominator) 
can be different in each line, it doesn't matter as long as the first 
three numbers divided by the fourth give you your fractional coordinates.


A short script/program will create a perfect klist file for you, it 
shouldn't take long to write one that suits your exact needs.
As far as I remember klists are fixed format (in bash awk (C would be 
similar) I use something like: 
/printf("%15d%5d%5d%5d%5.1f\n",$x,$y,$z,$common,2.0)/) so keep that in 
mind, and don't forget to put "END" at the end.


Best regards

Maciej Polak




On 07/02/2016 12:37 AM, Niraj Aryal wrote:

Dear Wien2k experts
After successful completion of scf calculation, I would like to find 
eigen values and eigen vectors using dense kmesh only in a small 
region of Brillouin Zone where interesting physics is happenning. I 
plan to use this information to get band structure, fermi surface etc 
around this region which saves a lot of time instead of sampling the 
whole BZ.  So I am wondering if I can make case.klist file by hand to 
sample only the region of interest. However, I found that the kpoints 
in case.klist file should be written as integer and a common divisor 
which is a pain and even after doing so, I don't get exact k-point I 
want when I confirm by looking at the fractional kpoint value (in 
terms of reciprocal lattice) printed in case.energy file. And this is 
also not a displacement by reciprocal lattice vector. So obviously, I 
don't understand what's going on.


So, my question is:
Is there a way to make lapw1 take klist expressed as  just 3 number 
e.g (0.021,0.7,0.4)  in the units of reciprocal lattice vectors so 
that I don't have to go through the process of writing in terms of 
integers and common divisor?


Thank you for going through my query. I would appreciate any feedback 
from the community.



--
With regards

Niraj Aryal
Grad. Student
Florida State University
Tallahassee, Florida-32304



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Re: [Wien] how to solve this problem

[Fecher, Gerhard]

Dear delam...@unam.mx,
this does not answer the question,
as if there is a gap in the density of states, there must be a gap in the band 
structure and vice versa, idependent whether it is a half-metal or an insulator.

Possible problems are for example
--  one of the DOS or band structure are not calculated with U but only with 
GGA, 
==>  check the manual how to do it correctly
--  if the direction(s) in k-space where bands are crossing the Fermi energy 
are not plottet,
then it might seem that the band structure has a gap but not the dos 
==> select the correct path in k-space (use xcryden to define it by hand in 
case it is not provided for a particular structure).

However, as there is no information about details of the structure and 
calculation, any answer will stay speculation. 

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 delamora 
[delam...@unam.mx]
Gesendet: Freitag, 1. Juli 2016 16:11
An: wien wien
Betreff: Re: [Wien] how to solve this problem

This is not a problem, there are many systems with that characteristic CrO2, 
Sr2FeMoO6, etc. they are called half metals because only half of the electrons 
can conduct.


De: Wien  en nombre de YOUB OUMELKHEIR 

Enviado: viernes, 1 de julio de 2016 05:10:53 a. m.
Para: wien wien
Asunto: Re: [Wien] how to solve this problem

Dear wien2kwannier developer

i am a novice wien2k user.i am running wien2k version 14.1
i have studied the electronic properties of an anti-perovskite
 with GGA+U approximation.
but i have a problem the band structure show a gap in the spin up but the 
density of state doesn't show this gap.
how to solve this problem?
i would really appreciate your feedback .thank you!



From: khei...@live.fr
To: wien@zeus.theochem.tuwien.ac.at
Subject: question
Date: Fri, 1 Jul 2016 11:01:35 +0100



Dear wien2kwannier developer

i am a novice wien2k user.i am running wien2k version 14.1
i have studied the electronic properties of an anti-perovskite
 with GGA+U approximation.
but i have a problem the band structure show a gap in the spin up but the 
density of state doesn't show this gap.
how to solve this problem?
i would really appreciate your feedback .thank you!

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Re: [Wien] how to solve this problem

[delamora]

This is not a problem, there are many systems with that characteristic CrO2, 
Sr2FeMoO6, etc. they are called half metals because only half of the electrons 
can conduct.


De: Wien  en nombre de YOUB OUMELKHEIR 

Enviado: viernes, 1 de julio de 2016 05:10:53 a. m.
Para: wien wien
Asunto: Re: [Wien] how to solve this problem

Dear wien2kwannier developer

i am a novice wien2k user.i am running wien2k version 14.1
i have studied the electronic properties of an anti-perovskite
 with GGA+U approximation.
but i have a problem the band structure show a gap in the spin up but the 
density of state doesn't show this gap.
how to solve this problem?
i would really appreciate your feedback .thank you!



From: khei...@live.fr
To: wien@zeus.theochem.tuwien.ac.at
Subject: question
Date: Fri, 1 Jul 2016 11:01:35 +0100



Dear wien2kwannier developer

i am a novice wien2k user.i am running wien2k version 14.1
i have studied the electronic properties of an anti-perovskite
 with GGA+U approximation.
but i have a problem the band structure show a gap in the spin up but the 
density of state doesn't show this gap.
how to solve this problem?
i would really appreciate your feedback .thank you!

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Re: [Wien] Error in wien2wannier for spin orbit coupling case

[Elias Assmann]

Dear Niraj,

On 06/30/2016 08:04 PM, Niraj Aryal wrote:
> Dear Elias
> Thank you for your reply.
> This is full error message I get when I run x w2w -up -so -p
> 
> forrtl: severe (39): error during read, unit 9, file
> /home/aryal/work_wein2k/lapw/Zr2Te2P/wannier/./wannier.vectorsoup_1
> Image  PCRoutineLine   
> Source
> w2wc   0043CB33  Unknown   Unknown  Unknown
> w2wc   00465A44  Unknown   Unknown  Unknown
> w2wc   00429D82  read_vec_  52 
> read_vec.f
> w2wc   004238FD  MAIN__159  main.f
> w2wc   00403B9E  Unknown   Unknown  Unknown
> libc.so.6  0037F501ED5D  Unknown   Unknown  Unknown
> w2wc   00403AA9  Unknown   Unknown  Unknown
> 0.042u 0.037s 0:00.09 77.7%0+0k 24+32io 0pf+0w

This looks a lot like the error reported recently by Wen Fong Goh on the
mailing list and here
 (as well as by
others), although this observation:

> However, the program runs smoothly in serial version!

does not fit.

So also in your case, I would advise you to try the latest development
version.  If you send me your struct file and relevant parameters, I can
also try it out, if the calculation is not too large.

> Also as I said here: 
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14497.html ,
>  I get no error at all when I consider bands starting from band index 1!

Oops, I missed that message.  (In the interest of “netiquette”, if you
find more information related to a previous e-mail, it is usually better
to reply to that e-mail rather than starting a new thread.)


Elias




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Re: [Wien] Error in wien2wannier for spin orbit coupling case

[Niraj Aryal]

Thank you for taking part in this discussion Wasim.
No I have not changed symmetry operation to 1.
On Jul 1, 2016 6:50 AM, "Elias Assmann"  wrote:

> On 07/01/2016 07:33 AM, wasim raja Mondal wrote:
> >   Have you change symmetry operation 1 before running
> init_w2w?
>
> Why would you do that?
>
>
>
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Re: [Wien] Error in wien2wannier for spin orbit coupling case

[Elias Assmann]

On 07/01/2016 07:33 AM, wasim raja Mondal wrote:
>   Have you change symmetry operation 1 before running init_w2w?

Why would you do that?




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Re: [Wien] how to solve this problem

[YOUB OUMELKHEIR]

Dear wien2kwannier developer
i am a novice wien2k user.i am running wien2k version 14.1i have studied the 
electronic properties of an anti-perovskite with GGA+U approximation.but i have 
a problem the band structure show a gap in the spin up but the density of state 
doesn't show this gap.how to solve this problem?i would really appreciate your 
feedback .thank you!

From: khei...@live.fr
To: wien@zeus.theochem.tuwien.ac.at
Subject: question
Date: Fri, 1 Jul 2016 11:01:35 +0100





Dear wien2kwannier developer
i am a novice wien2k user.i am running wien2k version 14.1i have studied the 
electronic properties of an anti-perovskite with GGA+U approximation.but i have 
a problem the band structure show a gap in the spin up but the density of state 
doesn't show this gap.how to solve this problem?i would really appreciate your 
feedback .thank you!

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[Wien] question

[YOUB OUMELKHEIR]

Dear wien2kwannier developer
i am a novice wien2k user.i am running wien2k version 14.1i have studied the 
electronic properties of an anti-perovskite with GGA+U approximation.but i have 
a problem the band structure show a gap in the spin up but the density of state 
doesn't show this gap.how to solve this problem?i would really appreciate your 
feedback .thank you!
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Re: [Wien] Error coming from .timeso_X

[Maciej Polak]

  


 Thank you for your answer and suggestions. 
 
 I tried the same calculation with a ridiculous amount of memory (200GB, while 
non so calculations finish easily on 10 GB), and a recompiled lapwso. Nothing 
changed unfortunately...
I'm lost now, and have no idea how to approach the problem, so I appreciate any 
further help.

Best regards

Maciej Polak


On 06/30/2016 10:10 AM, Lyudmila Dobysheva wrote:
 
 
> 29.06.2016 22:07, Maciej Polak wrote: 
>  
> > I'm curious though, how does it get there? 
> >  
>  
>  I am not a specialist in commands of shell, but there are several 
>  commands writing their output to .timeso in lapwsopara, for example: 
>  (cd $PWD;$t $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p]) 
> >>.timeso_$loop & 
>  
>  case.inso looks o'k for me. 
>  
>  
> > case.struct: 
> >  
> > > ATOM -54: X=0.75880142 Y=0.74505482 Z=0.74909811 
> > >  1 NUMBER OF SYMMETRY OPERATIONS 
> > >  
> >  
>  
>  Many atoms, without any symmetry operation, the lattice is with angles of 60 
> 60 60... Maybe this is a reason - not enough memory in computer? too large 
> arrays? 
>  I'd check this by two ways: decreasing number of atoms, or increasing size 
> of memory (maybe, recompile lapwso). As far as I remember, lapwso requires 
> more memory, twice at least, cpmpared to usual lapw1 lapw2. 
>  
>  
> >  
> > > 29.06.2016 12:11, Maciej Polak wrote: 
> > >  
> > > > I have trouble with running run_lapw with the "so" switch in parallel. 
> > > >  I narrowed down the origin of this error to be located in .timeso_X 
> > > >  files (.timeso_1). 
> > > >  
> > > > > info in pzheevx16 5 2 1 
> > > > >  { 1, 0}: On entry to 
> > > > >  PZUNMTR parameter number 5 had an illegal value 
> > > > >  info in pzheevx16: 5 
> > > > >  { 1, 1}: On entry to 
> > > > >  PZSTEIN parameter number 4 had an illegal value 
> > > > >  
> > > >  
> > >  
> >  
>  
>  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(javascript:main.compose(), 
> lyuk...@mail.ru(javascript:main.compose() (office) 
>  lyuk...@gmail.com(javascript:main.compose() (home) 
>  Skype: lyuka17 (home), lyuka18 (office) 
>  http://ftiudm.ru/content/view/25/103/lang,english/ 
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[Wien] problem with parralel execution

[remi marchal]

Dear Wien-Users,

I have compiled successfully (at least without any error during the 
compilation) WIEN2K_14 with openmpi-1.10, intel16 with mkl support and gcc on 
Linux (Debian 8). Openmpi have been compiled with ifort16.

Everything works fine in serial for the TiC example but when I move to parallel 
version (each Kpoint computed with 2 CPUS), the calculation crashed with the 
following error message:

lapw0para -up lapw0.def 

starting parallel lapw0 at vendredi 1 juillet 2016, 08:52:32 (UTC+0200)
 .machine0 : 2 processors
[*:13545] *** An error occurred in MPI_Comm_rank
[*:13545] *** reported by process [3506765825,1]
[*:13545] *** on communicator MPI_COMM_WORLD
[*:13545] *** MPI_ERR_COMM: invalid communicator
[*:13545] *** MPI_ERRORS_ARE_FATAL (processes in this communicator will now 
abort,
[*:13545] ***and potentially your MPI job)
[*:13542] 1 more process has sent help message help-mpi-errors.txt / 
mpi_errors_are_fatal
[*:13542] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help 
/ error messages

bellow is my .machines file:
lapw0:localhost localhost
1:localhost localhost
granularity:1
extrafine:1
lapw2_vector_split:1

Do you have so idea to solve this problem.

Regards

Rémi




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