Re: [Wien] Energy vs Volume is linear!

[pieper]

Hello Marzieh,

I took the freedomn to use your data to test a little fitting procedure 
I just wrote. I tried to fit parameters a, b, c of the function

y=a(x-b)**2+c
to your data.

The fit crashed - probably like the one you may have used - when 
presented the data and asked to fit the parabola from scratch. The 
reason for such a behaviour of a fit procedure frequently is bad user 
behaviour: The program is quite understandably unable to guess 
reasonable starting values for the fit parameters from such data.


Presented with starting values
a=1.00e-06,   b=9.50e+03,  c=-8.857000e+04

the fit finds without complaining a very good fit with
a=5.687893e-07,  b=9.612186e+03,  c=-8.856770e+04

So you should do your DFT volume optimization around a volume of 9612 - 
and probably give a little thought to the problem of why you started so 
far off the optimum at larger volumes.


Good luck

Martin Pieper


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


Am 09.09.2015 03:43, schrieb Marzieh Gh:

Dear Prof.Blaha & Tran

I have calculated optimization of supercell (1*1*2). But Energy vs
Volume is linear!

case.outputeos:

   10575.3364   -88567.151612   
    11162.8553   -88566.366642
    12925.4112   -88561.471064   
    11750.3745   -88565.095045   
    12337.8929   -88563.437182

Is this normal?  If no what is reason? What do I do?

Please help me

Best Regards

--

Marzieh Ghoohestani
PhD Student of Computational Nano Physics
Nano Research Center, Department of Physics
University of Technology, Isfahan, Iran


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Re: [Wien] Energy vs Volume is linear!

[Víctor Luaña Cabal]

On Wed, Sep 09, 2015 at 10:49:57AM +0200, pieper wrote:
> I took the freedomn to use your data to test a little fitting procedure  
> I just wrote. I tried to fit parameters a, b, c of the function
> y=a(x-b)**2+c
> to your data.
>
> The fit crashed - probably like the one you may have used - when  
> presented the data and asked to fit the parabola from scratch. The  
> reason for such a behaviour of a fit procedure frequently is bad user  
> behaviour: The program is quite understandably unable to guess  
> reasonable starting values for the fit parameters from such data.
>
> Presented with starting values
> a=1.00e-06,   b=9.50e+03,  c=-8.857000e+04
>
> the fit finds without complaining a very good fit with
> a=5.687893e-07,  b=9.612186e+03,  c=-8.856770e+04
>
> So you should do your DFT volume optimization around a volume of 9612 -  
> and probably give a little thought to the problem of why you started so  
> far off the optimum at larger volumes.

Marzieh,

Martin description of your problem shows you perfectly what is happening.

May I indicate my practice in studying elastic properties and phase
transition problems?

If you know the equilibrium volume of your material (previous
calculations, experiments ...) try to use a +/- 10 or 15% for your
calculations. The contraction part is essential to determine bulk
modulus and high pressure properties. The expansion part approaches
linear behavior if the range is small enough.

Best regards,
 Víctor Luaña

--
 .  ."In science a person can be convinced by a good argument.
/ `' \   That is almost impossible in politics or religion"
   /(o)(o)\  (Adapted from Carl Sagan)
  /`. \/ .'\  "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
 |  |'`'`|  | (Mediocre is worse than good, but it is also worse than
  \/`'`'`'\/  bad, because mediocrity is not a grade, it is an attitude)
===(((==)))==+=
! Dr.Víctor Luaña, in silico chemist & prof. !"I have two kinds of problems,
! Departamento de Química Física y Analítica ! the urgent and the important.
! Universidad de Oviedo, 33006-Oviedo, Spain ! The urgent are not important,
! e-mail:   vic...@fluor.quimica.uniovi.es   ! and the important are never
! phone: +34-985-103491  fax: +34-985-103125 ! urgent.
++(Dwight D. Eisenhower)
 GroupPage : http://azufre.quimica.uniovi.es/ 
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Re: [Wien] berryPI

[Fecher, Gerhard]

If you check Figure 2 of PhysRevLett.109.267602, you will find that there is NO 
polarization in I4/mcm !
and in the  PhysRevLett.97.267602 you find "... the crystallographic  symmetry  
becomes P4/mm", now compare this to the Fig.2 of the first reference, what do 
you see ?


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 Sheikh Jamil Ahmed 
[sahm...@lakeheadu.ca]
Gesendet: Dienstag, 8. September 2015 23:06
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] berryPI

I would like to add that EuTiO3 seems to be a multiferroic compound with ground 
state being antiferromagnetic- paraelectric system (I4/mcm). Then, under some 
compressive or tensile epitaxial strain, several types of transition is 
possible (For example, antiferromagnetic- ferroelectric or ferromagnetic- 
ferroelectric) depending on the magnitude and type of strain. The following 
articles address this issue very well.
http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.109.267602

http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.97.267602


Hope that helps.

Sheikh

--
Sheikh Jamil Ahmed
PhD Student
Department of Material Science and Engineering
McMaster University
1280 Main Street West
Hamilton, Ontario, Canada L8S 4L7


On Tue, Sep 8, 2015 at 3:07 PM, Oleg Rubel 
> wrote:
To address your questions...

> I4/mcm is centrosymmetric. I studied the tutorial related to GaN and it 
> helped me very much. So I conclude to calculate the difference in 
> polarization, two structures that at least one of them should not be 
> centrosymmetric are needed, Is it correct?

That’s correct. When the structure file contains the inversion symmetry, Wien2k 
switches from complex to real version for wave functions. Then there is no 
phase information to be processed.

> Would you please guide me whether it is allowed to calculate the difference 
> in polarization between a strained and unstrained state of a system by 
> implementing the berryPI on each of them separately and then subtract them ?! 
> if it going to, what does the derived polarization  describe?! 
> Piezoelectricity(since it is the difference in polarization caused by strain) 
> or spontaneous polarization?

You are heading towards piezoelectric coefficients. There are some 
technicalities, such as clamped vs relaxed ion approximation, proper vs 
improper. Here is a good reference: http://arxiv.org/pdf/cond-mat/9903137.pdf
I do not see any barriers from BerryPI perspective.


Best regards
Oleg

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Re: [Wien] EFG dependence on magnetic field

[Fecher, Gerhard]

Did you check how much the energy is changed if you apply an external field of 
8 T
the Bohr magneton is approximately 58 x 10^-6 eV / T

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 Muhammad Sajjad 
[sajja...@gmail.com]
Gesendet: Montag, 7. September 2015 09:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] EFG dependence on magnetic field

Dear Gavin
Bundle of thanks for such a helping reply. Are the case.inorb and case.indm 
files are ok now for B-ext applied at 32 degree angle with x-axis?


== case.inorb =
  3  2  0 nmod, natorb, ipr
PRATT  1.0BROYD/PRATT, mixing
  1 1 2   iatom nlorb, lorb

  2 1 2   iatom nlorb, lorb

8. Bext 1. 0.62487 0. direction == 
== case.indm = -9. Emin cutoff energy 2 
number of atoms for which density matrix is calculated 1 1 2 index of 1st atom, 
number of L's, L1

 2  1  2  dtto for 2nd atom, repeat NATOM times

0 0 r-index, (l,s)index ==

On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo 
> wrote:

Many thanks for your guidance. Actually my system has magnetic (2) and 
non-magnetic (3) species. As B_ext. means we are apply magnetic field on the 
whole system then why do we need to select natorb = 2 ?

Bext is applied to the iatoms (i.e., in atomic spheres) that you specify in 
case.inorb.  The program searches for file case.vorbup, if it finds it, Bext 
energy is add to Vxc in atomic spheres and in interstitial region [ 
http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf (section "4.1 
LAPW0 package" on page 6)].

Secondly could you please clarify to me about "adjusting the "direction of Bext 
in terms of lattice vectors" line in case.inorb. ". Any example please or 
guidance that how to make it.

For example,

y = x*tan(theta) = 1*tan(32 degrees) =  0.62487 [ 
https://en.wikipedia.org/wiki/Trigonometry ]

Consider a cubic lattice with the "direction of Bext in terms of lattice 
vectors" set to:

1 0.62487 0

Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0) with 
octave:

username@computername:~/wiendata/case$ octave
octave:1> a=[1 0 0]
a =
   1   0   0
octave:2> b=[1 0.62487 0]
b =
   1.0   0.62487   0.0
octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b)))
angle_rad =  0.55851
octave:4> angle_deg=angle_rad*180/pi
angle_deg =  32.000

This gives an angle of 32 degrees with respect to the (100) axis.

Reference: http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925

[cid:part1.02070908.02000808@crimson.ua.edu]



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--
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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Re: [Wien] EFG dependence on magnetic field

[Aftab Khan]

kindly tell how i would get master in wien 2kif you have any simple way to tell 


 On Monday, September 7, 2015 1:27 PM, Muhammad Sajjad  
wrote:
   

 Thank you veru much Dear Gavin
On Mon, Sep 7, 2015 at 11:25 AM, Gavin Abo  wrote:

  Yes
 
 On 9/7/2015 1:55 AM, Muhammad Sajjad wrote:
  
 Dear Gavin Bundle of thanks for such a helping reply. Are the case.inorb and 
case.indm files are ok now for B-ext applied at 32 degree angle with x-axis? 
   
  == case.inorb =
  3  2  0 nmod, natorb, ipr
PRATT  1.0BROYD/PRATT, mixing
  1 1 2   iatom nlorb, lorb   2 1 2   
iatom nlorb, lorb 8. Bext 1. 0.62487 0. 
direction 
case.indm =-9. Emin cutoff energy 2 number of atoms for 
which density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1  
2  1  2  dtto for 2nd atom, repeat NATOM times 0 0 r-index, 
(l,s)index==  
   
 
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-- 
Kind RegardsMuhammad Sajjad Post Doctoral FellowKAUST, KSA.
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[Wien] Serial installation of WIENNCM package

[Bramhachari Khamari]

Dear all,
  I am not able  to install(serial installation) WIENNCM package in
my system. To compile the WIENNCM I have used the following OPTIONS file ,

current:FOPT:-FR -mp -w -I/opt/intel/mkl/include
current:FPOPT:-FR -mp -w -I/opt/intel/mkl/include
current:LDFLAGS:-L/opt/intel/mkl/lib/intel64
current:DPARALLEL:'-DParallel'
current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread
-lmkl_core -openmp -lpthread -L/opt/intel/mkl/lib/intel64
current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_blacs_lp64 $(R_LIBS)
-L/opt/intel/mkl/lib/intel64

There was no compilation error in the directories except in SRC_dstart. I
got the following error message during compilation,

SRC_dstart/compile.msg:ifort: error #10236: File not found:  'cputim.o'
SRC_dstart/compile.msg:make: *** [dstart] Error 1.
Can any body suggest what went wrong .

Re: In some packages there were no this subroutine added, and I took it from
directories of WIEN2k. It is in many directories, search cputim*.

Best wishes
   Lyudmila Dobysheva

 According to suggestion given by Lyudmila Dobysheva, I took the 'cputim.o'
file from wien2k directory (SRC_dstart) and put into SRC_dstart of WIENNCM.
After recompiling I got the following message in compile.msg file

module.o: In function `param._':
module.f:(.text+0x0): multiple definition of `param._'
module.o:module.f:(.text+0x0): first defined here
module.o: In function `defs._':
module.f:(.text+0x10): multiple definition of `defs._'
module.o:module.f:(.text+0x10): first defined here
module.o: In function `reallocate._':
module.f:(.text+0x20): multiple definition of `reallocate._'
module.o:module.f:(.text+0x20): first defined here
module.o: In function `reallocate_mp_doreallocate_r8_d1_':
module.f:(.text+0x30): multiple definition of
`reallocate_mp_doreallocate_r8_d1_'
module.o:module.f:(.text+0x30): first defined here
module.o: In function `reallocate_mp_doreallocate_r8_d2_':
module.f:(.text+0x3f0): multiple definition of
`reallocate_mp_doreallocate_r8_d2_'
module.o:module.f:(.text+0x3f0): first defined here
module.o: In function `reallocate_mp_doreallocate_c16_d1_':
module.f:(.text+0xbe0): multiple definition of
`reallocate_mp_doreallocate_c16_d1_'
module.o:module.f:(.text+0xbe0): first defined here
module.o: In function `reallocate_mp_doreallocate_c16_d2_':
module.f:(.text+0xf50): multiple definition of
`reallocate_mp_doreallocate_c16_d2_'
module.o:module.f:(.text+0xf50): first defined here
module.o: In function `reallocate_mp_doreallocate_i4_d1_':
module.f:(.text+0x16b0): multiple definition of
`reallocate_mp_doreallocate_i4_d1_'
module.o:module.f:(.text+0x16b0): first defined here
module.o: In function `reallocate_mp_doreallocate_i4_d2_':
module.f:(.text+0x1a00): multiple definition of
`reallocate_mp_doreallocate_i4_d2_'
module.o:module.f:(.text+0x1a00): first defined here
module.o: In function `reallocate_mp_hugo_':
module.f:(.text+0x21d0): multiple definition of `reallocate_mp_hugo_'
module.o:module.f:(.text+0x21d0): first defined here
module.o: In function `struct._':
module.f:(.text+0x2220): multiple definition of `struct._'
module.o:module.f:(.text+0x2220): first defined here
module.o: In function `struct_mp_latgen_struct_':
module.f:(.text+0x2230): multiple definition of `struct_mp_latgen_struct_'
module.o:module.f:(.text+0x2230): first defined here
module.o: In function `struct_mp_invert_struct_':
module.f:(.text+0x3590): multiple definition of `struct_mp_invert_struct_'
module.o:module.f:(.text+0x3590): first defined here
module.o: In function `waves._':
module.f:(.text+0x3640): multiple definition of `waves._'
module.o:module.f:(.text+0x3640): first defined here
module.o: In function `four._':
module.f:(.text+0x3650): multiple definition of `four._'
module.o:module.f:(.text+0x3650): first defined here
module.o: In function `lmmod._':
module.f:(.text+0x3660): multiple definition of `lmmod._'
module.o:module.f:(.text+0x3660): first defined here
module.o: In function `rspmod._':
module.f:(.text+0x3670): multiple definition of `rspmod._'
module.o:module.f:(.text+0x3670): first defined here
module.o: In function `neiglistmod._':
module.f:(.text+0x3680): multiple definition of `neiglistmod._'
module.o:module.f:(.text+0x3680): first defined here
module.o: In function `neiglistmod_mp_end_neiglistmod_':
module.f:(.text+0x3690): multiple definition of
`neiglistmod_mp_end_neiglistmod_'
module.o:module.f:(.text+0x3690): first defined here
module.o:(.data+0xf60): multiple definition of `neiglistmod_mp_neighlist_'
module.o:(.data+0xf60): first defined here
module.o:(.data+0xf00): multiple definition of `neiglistmod_mp_neighpos_'
module.o:(.data+0xf00): first defined here
module.o: In function `neiglistmod_mp_init_neiglistmod_':
module.f:(.text+0x3730): multiple definition of
`neiglistmod_mp_init_neiglistmod_'
module.o:module.f:(.text+0x3730): first defined here
module.o: In function `rspmod_mp_init_rspmod_':
module.f:(.text+0x3880): multiple definition of `rspmod_mp_init_rspmod_'

Re: [Wien] Segmentation fault in Supercell Calculation

[Aftab Khan]

kindly tell how i would get master in wien 2kif you have any simple way to tell 


 On Wednesday, July 29, 2015 2:00 AM, Laurence Marks 
 wrote:
   

 You have the wrong blacs for openmpi, please use the Intel link advisor I sent 
to work out what you need. It looks like you may need static linking with 
openmpi. 
I am certain that you misread the email about "-C -g", it will only diagnose 
problems and will in general create problems (and make the programs run 25-50% 
slower).
On Tue, Jul 28, 2015 at 3:41 PM, Lan, Wangwei  wrote:

Dear professor:
I use Open MPI, version 1.4.5.
I added  "-C -g" because some people in the mail-list said it probably will 
solve the problem. Thanks for your advice, I will recompile the package soon. 
SincerelyWangwei
From: wien-boun...@zeus.theochem.tuwien.ac.at 
 on behalf of Laurence Marks 

Sent: Tuesday, July 28, 2015 15:36
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Segmentation fault in Supercell Calculation N.B., unless 
you are a code developer "-C -g" are a terrible idea. Remove them, they may 
easily lead to the code crashing. Replace them by just "-O1"
On Tue, Jul 28, 2015 at 3:28 PM, Lan, Wangwei  wrote:

Dear Professor:

When I type "mpif90 --version", it give me " ifort (IFORT) 12.1.3 20120212". 
So, I thought it should work.
My Libraries linking are listed below:Parallel excution:         FFTW_LIB + 
FFTW_OPT    : -lfftw3_mpi -lfftw3 -L/opt/fftw3.3.3/lib  +  -DFFTW3 
-I/opt/fftw3.3.3/include (already set)     RP  RP_LIB(SCALAPACK+PBLAS): 
-lmkl_scalapack_lp64 -lmkl_blacs_lp64 $(R_LIBS)      FP  
FPOPT(par.comp.options): -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML 
-traceback -assume buffered_io     Compiler Option
 O   Compiler options:        -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML 
-traceback -assume buffered_io -C -g F   FFTW options:            -DFFTW3 
-I/opt/fftw3.3.3/include L   Linker Flags:            $(FOPT) 
-L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread P   Preprocessor flags       
'-DParallel' R   R_LIB (LAPACK+BLAS):     -lmkl_lapack95_lp64 -lmkl_intel_lp64 
-lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lmkl_solver_lp64 FL  
FFTW_LIBS:               -lfftw3_mpi -lfftw3 -L/opt/fftw3.3.3/lib


SincerelyWangwei 
From:wien-boun...@zeus.theochem.tuwien.ac.at 
 on behalf of Laurence Marks 

Sent: Tuesday, July 28, 2015 14:59
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Segmentation fault in Supercell Calculation Your options 
are probably wrong:
a) mpif90 is normally gfortran, the Intel version is mpiifortb) It is easy to 
use the wrong linking with the Intel mkl libraries. Please provide the 
information I requested.

On Tue, Jul 28, 2015 at 2:55 PM, Lan, Wangwei  wrote:

Dear Professor:
Yes, "x lapw0" works without mpi.

My mpi compile : mpif90I use Open MPI， version 1.4.5the parallel compilation 
options are 
-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io

I use Intel MKL libraries, that part should be fine. 

Thanks very much for your help.
Sincerely Wangwei LanFrom:wien-boun...@zeus.theochem.tuwien.ac.at 
 on behalf of Laurence Marks 

Sent: Tuesday, July 28, 2015 14:30
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Segmentation fault in Supercell Calculation Does a simple 
"x lapw0" work, i.e. without mpi, for this specific case?
If it does then there is probably an error in how you have linked/compiled the 
mpi versions. Please provide:
a) The mpi compiler you used.b) Which type of mpi you are using (openmpi, 
mvapich, intel mpi etc)c) The parallel compilation options.
N.B., a useful resource is 
https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor
N.N.B., ulimit -s is not needed, this is (now) done in the software.
On Tue, Jul 28, 2015 at 2:22 PM, Lan, Wangwei  wrote:

Dear Professor Marks:
I've check everything you have mentioned, they are all fine, nevertheless it 
still don't work. I think the input files are ok since I have no problem 
running in non-parallel mode. I tried to make the supercell smaller (2x1x1), 
then it works. However, I don't know why that happens.  By the way, I have 
"ulimit -s unlimited " in my .bashrc file. I'v also adjusted the RKMAX and RMT 
before. 
SincerelyWangwei Lan


From:wien-boun...@zeus.theochem.tuwien.ac.at 
 on behalf of Laurence Marks 

Sent: Tuesday, July 28, 2015 13:09
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Segmentation fault in Supercell Calculation You have what 
is called a "Segmentation Violation" which was detected by 4 of the nodes and 
they called an error handler which stopped the mpi job on all the CPU's.
This is 

Re: [Wien] Need your help

[Aftab Khan]

kindly tell how i would get master in wien 2kif you have any simple way to tell 


 On Thursday, August 13, 2015 4:46 PM, sikander Azam 
 wrote:
   

 Resp Sir Laurence MarksThank sir for the reply.Regardssikander
On Thu, Aug 13, 2015 at 4:42 AM, Laurence Marks  
wrote:

Ti is 4+ (valence), Ni is 2+. Unless you add oxygen vacancies it will always be 
metallic (degenerate semiconductor). There is nothing wrong!---
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-GyorgiOn Aug 13, 2015 06:36, "sikander Azam" 
 wrote:

Resp. AllI am doing calculations on TiO2, I made the super cell and doped Ni. I 
used GGA+U but when the calculations finished this give me the metallic nature, 
but using the GGA+U on TiO2 I got the almost 3.0 eV band.Please help me in this 
regardssikander

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Re: [Wien] EFG dependence on magnetic field

[Muhammad Sajjad]

Dear Fecher
Sorry I can not understand about which energy your are asking about. My
intention was to see B effects on EFG.

By the way

Without B_ext
TOTAL ENERGY IN Ry =   -89574.89353469

 with B_ext
TOTAL ENERGY IN Ry =   -89574.89351208


On Wed, Sep 9, 2015 at 1:14 PM, Fecher, Gerhard  wrote:

> Did you check how much the energy is changed if you apply an external
> field of 8 T
> the Bohr magneton is approximately 58 x 10^-6 eV / T
>
> 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 Muhammad Sajjad [
> sajja...@gmail.com]
> Gesendet: Montag, 7. September 2015 09:55
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] EFG dependence on magnetic field
>
> Dear Gavin
> Bundle of thanks for such a helping reply. Are the case.inorb and
> case.indm files are ok now for B-ext applied at 32 degree angle with x-axis?
>
>
> == case.inorb =
>   3  2  0 nmod, natorb, ipr
> PRATT  1.0BROYD/PRATT, mixing
>   1 1 2   iatom nlorb, lorb
>
>   2 1 2   iatom nlorb, lorb
>
> 8. Bext 1. 0.62487 0. direction
> == == case.indm
> = -9. Emin cutoff energy 2 number of atoms for which
> density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1
>
>  2  1  2  dtto for 2nd atom, repeat NATOM times
>
> 0 0 r-index, (l,s)index ==
>
> On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo > wrote:
>
> Many thanks for your guidance. Actually my system has magnetic (2) and
> non-magnetic (3) species. As B_ext. means we are apply magnetic field on
> the whole system then why do we need to select natorb = 2 ?
>
> Bext is applied to the iatoms (i.e., in atomic spheres) that you specify
> in case.inorb.  The program searches for file case.vorbup, if it finds it,
> Bext energy is add to Vxc in atomic spheres and in interstitial region [
> http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf (section
> "4.1 LAPW0 package" on page 6)].
>
> Secondly could you please clarify to me about "adjusting the "direction of
> Bext in terms of lattice vectors" line in case.inorb. ". Any example please
> or guidance that how to make it.
>
> For example,
>
> y = x*tan(theta) = 1*tan(32 degrees) =  0.62487 [
> https://en.wikipedia.org/wiki/Trigonometry ]
>
> Consider a cubic lattice with the "direction of Bext in terms of lattice
> vectors" set to:
>
> 1 0.62487 0
>
> Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0)
> with octave:
>
> username@computername:~/wiendata/case$ octave
> octave:1> a=[1 0 0]
> a =
>1   0   0
> octave:2> b=[1 0.62487 0]
> b =
>1.0   0.62487   0.0
> octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b)))
> angle_rad =  0.55851
> octave:4> angle_deg=angle_rad*180/pi
> angle_deg =  32.000
>
> This gives an angle of 32 degrees with respect to the (100) axis.
>
> Reference:
> http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925
>
> [cid:part1.02070908.02000808@crimson.ua.edu]
>
>
>
> ___
> Wien mailing list
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
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>
>
>
>
> --
> Kind Regards
> Muhammad Sajjad
> Post Doctoral Fellow
> KAUST, KSA.
>
> ___
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>
>


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

[Dr. K. C. Bhamu]

Dear Wien2k Users

I am trying to do minimization. I ran the scf with -fc 1 and resultant
forces are less than 5 i.e. these are:

GGA.scfm::FOR001:   1.ATOM   0.000201   0.00
0.00   0.00 total forces
GGA.scfm::FOR002:   2.ATOM   0.00   0.00
0.00   0.00 total forces
GGA.scfm::FOR003:   3.ATOM   3.801732   0.41
0.70   3.801732 total forces

Now, can I proceed for next step (mini)? or compute properties without
optimization?

Somewhere I read that if forces are less than 2*rmt then you do not
required optimization. Is this relation is for particular rmt i.e. for atom
3 it is 1.81 then 2*1.81=3.62.


However, I will proceed for optimization to know how I can optimize this
structure.

Sincerely

Dr.K.C.Bhamu
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Re: [Wien] k-points of doped material

[Aftab Khan]

kindly tell how i would get master in wien 2kif you have any simple way to tell 


 On Monday, July 27, 2015 6:49 AM, delamora  wrote:
   

 #yiv7449270628 #yiv7449270628 -- P 
{margin-top:0;margin-bottom:0;}#yiv7449270628 As I said, the first structure is 
F (press f3 in xcrysden and you will see the primitive cell) the second 
structure is P (if you press f3 nothing will happen in xcrysden).So the P 
structure is 4x larger.Sorry, I was wrong with the counting in the last mail, 
in the F cell you have 4 atoms and in the P you have 4x4=16So, volume of P 
reciprocal cell is 1/4
   Pablo

De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de Seyyed Amir Abbas Emami 

Enviado: sábado, 25 de julio de 2015 11:58 p. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: Re: [Wien] k-points of doped material Yes
I am working on X2YZ heusler with Fm-3m spacegroup.I am trying to create X2YZ 
0.5 R 0.5 structure. When i run the supercell by 1*1*1 cell it convert to P 
spacegroup with separated position.After x sgroup running it change to P4/mmm 
structure. Now is the second one bigger? and did it need to less k-points (how 
many)? how can i find that the second one is bigger?

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Re: [Wien] EFG dependence on magnetic field

[Muhammad Sajjad]

Dear Fecher
Sorry I can not understand about which energy your are asking about. My
intention was to see B effects on EFG.
Without B_ext

By the way with B_ext TOTAL ENERGY IN Ry =   -89574.89351208

On Wed, Sep 9, 2015 at 1:14 PM, Fecher, Gerhard  wrote:

> Did you check how much the energy is changed if you apply an external
> field of 8 T
> the Bohr magneton is approximately 58 x 10^-6 eV / T
>
> 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 Muhammad Sajjad [
> sajja...@gmail.com]
> Gesendet: Montag, 7. September 2015 09:55
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] EFG dependence on magnetic field
>
> Dear Gavin
> Bundle of thanks for such a helping reply. Are the case.inorb and
> case.indm files are ok now for B-ext applied at 32 degree angle with x-axis?
>
>
> == case.inorb =
>   3  2  0 nmod, natorb, ipr
> PRATT  1.0BROYD/PRATT, mixing
>   1 1 2   iatom nlorb, lorb
>
>   2 1 2   iatom nlorb, lorb
>
> 8. Bext 1. 0.62487 0. direction
> == == case.indm
> = -9. Emin cutoff energy 2 number of atoms for which
> density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1
>
>  2  1  2  dtto for 2nd atom, repeat NATOM times
>
> 0 0 r-index, (l,s)index ==
>
> On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo > wrote:
>
> Many thanks for your guidance. Actually my system has magnetic (2) and
> non-magnetic (3) species. As B_ext. means we are apply magnetic field on
> the whole system then why do we need to select natorb = 2 ?
>
> Bext is applied to the iatoms (i.e., in atomic spheres) that you specify
> in case.inorb.  The program searches for file case.vorbup, if it finds it,
> Bext energy is add to Vxc in atomic spheres and in interstitial region [
> http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf (section
> "4.1 LAPW0 package" on page 6)].
>
> Secondly could you please clarify to me about "adjusting the "direction of
> Bext in terms of lattice vectors" line in case.inorb. ". Any example please
> or guidance that how to make it.
>
> For example,
>
> y = x*tan(theta) = 1*tan(32 degrees) =  0.62487 [
> https://en.wikipedia.org/wiki/Trigonometry ]
>
> Consider a cubic lattice with the "direction of Bext in terms of lattice
> vectors" set to:
>
> 1 0.62487 0
>
> Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0)
> with octave:
>
> username@computername:~/wiendata/case$ octave
> octave:1> a=[1 0 0]
> a =
>1   0   0
> octave:2> b=[1 0.62487 0]
> b =
>1.0   0.62487   0.0
> octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b)))
> angle_rad =  0.55851
> octave:4> angle_deg=angle_rad*180/pi
> angle_deg =  32.000
>
> This gives an angle of 32 degrees with respect to the (100) axis.
>
> Reference:
> http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925
>
> [cid:part1.02070908.02000808@crimson.ua.edu]
>
>
>
> ___
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> SEARCH the MAILING-LIST at:
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>
>
>
>
> --
> Kind Regards
> Muhammad Sajjad
> Post Doctoral Fellow
> KAUST, KSA.
>
> ___
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>
>


-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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Re: [Wien] berryPI code

[Elias Assmann]

On 09/08/2015 11:57 PM, nilofar hadaeghi wrote:
>  I tried to implement this run this command :x w2w -up -so
> but I again faced the following error:
> 
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image  PCRoutineLine   
> Source
> w2wc   0042E242  almgen_   120  almgen.F
> w2wc   00423E21  l2mmn_ 72  l2mmn.f
> w2wc   004223C6  MAIN__226  main.f
> w2wc   004038CC  Unknown   Unknown  Unknown
> libc.so.6  003B06621735  Unknown   Unknown  Unknown
> w2wc   004037A9  Unknown   Unknown  Unknown

That is quite an unspecific error, but at least you have line numbers.

Which exact version of the code are you using?  Can you post the output of

grep Id: SRC_w2w/{almgen.F,l2mmn.f,main.f}


-- 
Elias Assmann

Wien2Wannier: maximally localized Wannier functions
  from linearized augmented plane waves



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[Wien] Si under strain

[Muhammad Sajjad]

Dear user
I computed Si BS for the structure (scfmbj.struct) attached herewith. When
I apply strain (a+a*0.01, b, c-c*0.01) then symmetry changes (space group
1_P1). WIth this group calculations does not run every times QTLB error
appears and I have done my best to apply each solution for it.
Secondly I got structure from wien2k examples. That works fine but when
strain is applied then it behaves as a metal. Though this work has been
done many times but I can not find my solution. I found VASP study but not
wien2k study.
In VASP POSCAR is
cubic diamond
   5.50
 0.0.49694327921323430.4969432792132343
 0.49694327921323430.0.4969432792132343
 0.49694327921323430.49694327921323430.
   Si
 2
Direct
  0.8750  0.8750  0.8750
  0.1250  0.1250  0.1250

I changed this POSCAR to cif and used for wien2k (structure is attached
TEST.struct) , then BS is correct, but after application of strain (1%)
again it becomes metal.
I do not know how to apply strain in POSCAR.
Could you please guide me?

Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.


TEST.struct
Description: Binary data


scfmbj.struct
Description: Binary data
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[Wien] SOC in parallel

[Seyyed Amir Abbas Emami]

​Dear users

I am trying to run my calculation in  the presence of spin-orbit interaction 
But i have a problem as follow:

In the first cycle, after LAPWSO running, i observed this error:

A2B0.5C0.klist: No such file or directory  (my compound is A2B0.5C0.5, but the 
name in first of this line seems incomplete!!)
wc: A2B0.5C0.klist.tmp: No such file or directory
mist: Subscribt out of range

 also i check lapwso.error file and the following error was appeared:
Error in parallel LAPWSO

It is worth mentioning that the calculation without -p is fine.

thank you in advance.
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Re: [Wien] berryPI code

[nilofar hadaeghi]

Dear prof. Oleg Rubel and Mr.Elias Assmann
 I really thank You. I will try to find these lines in the source code
of w2w but any further help would be desirable.
BerryPI Version 1.2
Python version: 2.7.3
 Numpy version: 1.6.2
Best regards,

On Wed, Sep 9, 2015 at 7:45 AM, Elias Assmann 
wrote:

> On 09/08/2015 11:57 PM, nilofar hadaeghi wrote:
> >  I tried to implement this run this command :x w2w -up -so
> > but I again faced the following error:
> >
> > forrtl: severe (174): SIGSEGV, segmentation fault occurred
> > Image  PCRoutineLine
> > Source
> > w2wc   0042E242  almgen_   120
> almgen.F
> > w2wc   00423E21  l2mmn_ 72
> l2mmn.f
> > w2wc   004223C6  MAIN__226
> main.f
> > w2wc   004038CC  Unknown   Unknown
> Unknown
> > libc.so.6  003B06621735  Unknown   Unknown
> Unknown
> > w2wc   004037A9  Unknown   Unknown
> Unknown
>
> That is quite an unspecific error, but at least you have line numbers.
>
> Which exact version of the code are you using?  Can you post the output of
>
> grep Id: SRC_w2w/{almgen.F,l2mmn.f,main.f}
>
>
> --
> Elias Assmann
>
> Wien2Wannier: maximally localized Wannier functions
>   from linearized augmented plane waves
>
> <
> http://www.ifp.tuwien.ac.at/forschung/arbeitsgruppen/cms/software-download/wien2wannier/
> >
>
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Re: [Wien] berryPI

[Sheikh Jamil Ahmed]

Dear Gerhard,

If I understand correctly, the assumption about the structures of
EuTiO3 in PhysRevLett.97.267602
is not accurate enough. The only consider the ground state to be Pm3_m and
then do a compression study with P4/mm. PhysRevLett.109.267602 on the other
hand pointed that the structure of bulk EuTiO3  in ground state should
be I4/mcm. Then, under compression the transition goes from I4/mcm to I4cm
to P4mm.

Sheikh

On Wed, Sep 9, 2015 at 5:24 AM, Fecher, Gerhard  wrote:

> If you check Figure 2 of PhysRevLett.109.267602, you will find that there
> is NO polarization in I4/mcm !
> and in the  PhysRevLett.97.267602 you find "... the crystallographic
> symmetry  becomes P4/mm", now compare this to the Fig.2 of the first
> reference, what do you see ?
>
>
> 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 Sheikh Jamil
> Ahmed [sahm...@lakeheadu.ca]
> Gesendet: Dienstag, 8. September 2015 23:06
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] berryPI
>
> I would like to add that EuTiO3 seems to be a multiferroic compound with
> ground state being antiferromagnetic- paraelectric system (I4/mcm). Then,
> under some compressive or tensile epitaxial strain, several types of
> transition is possible (For example, antiferromagnetic- ferroelectric or
> ferromagnetic- ferroelectric) depending on the magnitude and type of
> strain. The following articles address this issue very well.
> http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.109.267602
>
> http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.97.267602
>
>
> Hope that helps.
>
> Sheikh
>
> --
> Sheikh Jamil Ahmed
> PhD Student
> Department of Material Science and Engineering
> McMaster University
> 1280 Main Street West
> Hamilton, Ontario, Canada L8S 4L7
>
>
> On Tue, Sep 8, 2015 at 3:07 PM, Oleg Rubel > wrote:
> To address your questions...
>
> > I4/mcm is centrosymmetric. I studied the tutorial related to GaN and it
> helped me very much. So I conclude to calculate the difference in
> polarization, two structures that at least one of them should not be
> centrosymmetric are needed, Is it correct?
>
> That’s correct. When the structure file contains the inversion symmetry,
> Wien2k switches from complex to real version for wave functions. Then there
> is no phase information to be processed.
>
> > Would you please guide me whether it is allowed to calculate the
> difference in polarization between a strained and unstrained state of a
> system by implementing the berryPI on each of them separately and then
> subtract them ?! if it going to, what does the derived polarization
> describe?! Piezoelectricity(since it is the difference in polarization
> caused by strain) or spontaneous polarization?
>
> You are heading towards piezoelectric coefficients. There are some
> technicalities, such as clamped vs relaxed ion approximation, proper vs
> improper. Here is a good reference:
> http://arxiv.org/pdf/cond-mat/9903137.pdf
> I do not see any barriers from BerryPI perspective.
>
>
> Best regards
> Oleg
>
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Re: [Wien] berryPI code

[Gavin Abo]

My guess is that the problem is coming from an inconsistency in the 
input files (case.energysoup or ?) or a code bug is causing I to become 
larger than the size nmat of BKX(I), BKY(I), or BZX(I), such that it is 
indexing out of an array.


To check if that is what is happening, I would try compiling with 
"-check bounds" [ 
https://software.intel.com/en-us/articles/determining-root-cause-of-segmentation-faults-sigsegv-or-sigbus-errors 
(Possible Cause #4) ]


and/or

I would put a print or write statement between lines 119 and 120 in 
SRC_w2w/almgen.F.  For example,


   i=i+1 <= Line 119
   if(i.gt.nmat) then
   write(unit_out,*)'dbg:i=',i,' nmat=',nmat,' n=',n, ' nlov=',nlov
   end if
   BK(1)=BKX(I)*BR1(1,1)+BKY(I)*BR1(1,2)+BKZ(I)*BR1(1,3) <= 
Line 120


The arrays BKX, BKY, and BKZ are allocated with nmat (SRC_w2w/modules.F 
and SRC_w2w/main.f).  The 'if statement' will check to see if i (from 
line 119) becomes greater than nmat.  If it does, then it should print a 
debug (dbg) line to case.outputwfup (for x w2w -up -so).


However, this is probably only helpful if you know Fortran programming.  
If you don't know Fortran programming, then the struct file and init 
parameters are needed as Elias previously mentioned [ 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12950.html ].

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Re: [Wien] berryPI

[nilofar hadaeghi]

Dear Fecher, Gerhard
 your recommended papers have been carefully studied.
I understood that in this compound, different structural phases whether for
the unstrained or strained states can be occurred among which just the ones
whose space groups are not centrosymmetric would be meaningful to be used
in calculating the polarization. For instance in the strained state, it has
been allowed to calculate the polarization for the space group P4mm. and
not I4/mcm The relation between the  oxygen octahedra tilting and the low
energy symmetry is still unknown.
Thank you for your attention.














.

On Wed, Sep 9, 2015 at 2:52 PM, nilofar hadaeghi 
wrote:

> Dear Pleg Rubel and Sheikh Jamil Ahmed
>  I really appreciate your attention and guidance. I was really
> confused and you helped me a lot.
> Best regards,
> N.Hadaeghi
>
>
> On Wed, Sep 9, 2015 at 2:24 AM, Fecher, Gerhard 
> wrote:
>
>> If you check Figure 2 of PhysRevLett.109.267602, you will find that there
>> is NO polarization in I4/mcm !
>> and in the  PhysRevLett.97.267602 you find "... the crystallographic
>> symmetry  becomes P4/mm", now compare this to the Fig.2 of the first
>> reference, what do you see ?
>>
>>
>> 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 Sheikh Jamil
>> Ahmed [sahm...@lakeheadu.ca]
>> Gesendet: Dienstag, 8. September 2015 23:06
>> An: A Mailing list for WIEN2k users
>> Betreff: Re: [Wien] berryPI
>>
>> I would like to add that EuTiO3 seems to be a multiferroic compound with
>> ground state being antiferromagnetic- paraelectric system (I4/mcm). Then,
>> under some compressive or tensile epitaxial strain, several types of
>> transition is possible (For example, antiferromagnetic- ferroelectric or
>> ferromagnetic- ferroelectric) depending on the magnitude and type of
>> strain. The following articles address this issue very well.
>> http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.109.267602
>>
>> http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.97.267602
>>
>>
>> Hope that helps.
>>
>> Sheikh
>>
>> --
>> Sheikh Jamil Ahmed
>> PhD Student
>> Department of Material Science and Engineering
>> McMaster University
>> 1280 Main Street West
>> Hamilton, Ontario, Canada L8S 4L7
>>
>>
>> On Tue, Sep 8, 2015 at 3:07 PM, Oleg Rubel  oru...@lakeheadu.ca>> wrote:
>> To address your questions...
>>
>> > I4/mcm is centrosymmetric. I studied the tutorial related to GaN and it
>> helped me very much. So I conclude to calculate the difference in
>> polarization, two structures that at least one of them should not be
>> centrosymmetric are needed, Is it correct?
>>
>> That’s correct. When the structure file contains the inversion symmetry,
>> Wien2k switches from complex to real version for wave functions. Then there
>> is no phase information to be processed.
>>
>> > Would you please guide me whether it is allowed to calculate the
>> difference in polarization between a strained and unstrained state of a
>> system by implementing the berryPI on each of them separately and then
>> subtract them ?! if it going to, what does the derived polarization
>> describe?! Piezoelectricity(since it is the difference in polarization
>> caused by strain) or spontaneous polarization?
>>
>> You are heading towards piezoelectric coefficients. There are some
>> technicalities, such as clamped vs relaxed ion approximation, proper vs
>> improper. Here is a good reference:
>> http://arxiv.org/pdf/cond-mat/9903137.pdf
>> I do not see any barriers from BerryPI perspective.
>>
>>
>> Best regards
>> Oleg
>>
>> ___
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>> 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] berryPI code

[Gavin Abo]

What is the output of Elias's grep command on your system?

For example, in a terminal, you should see something like:

username@computername:~/Desktop$ grep Id: 
$WIENROOT/SRC_w2w/{almgen.F,l2mmn.f,main.f}
/home/username/WIEN2k/SRC_w2w/almgen.F:!!! $Id: almgen.F 167 2014-02-03 
09:43:33Z assmann $
/home/username/WIEN2k/SRC_w2w/l2mmn.f:!!! $Id: l2mmn.f 167 2014-02-03 
09:43:33Z assmann $
/home/username/WIEN2k/SRC_w2w/main.f:!!! $Id: main.f 199 2014-04-11 
16:18:29Z assmann $


On 9/9/2015 10:22 AM, nilofar hadaeghi wrote:

Dear prof. Oleg Rubel and Mr.Elias Assmann
 I really thank You. I will try to find these lines in the source 
code of w2w but any further help would be desirable.

BerryPI Version 1.2
Python version: 2.7.3
 Numpy version: 1.6.2
Best regards,

On Wed, Sep 9, 2015 at 7:45 AM, Elias Assmann > wrote:


On 09/08/2015 11:57 PM, nilofar hadaeghi wrote:
>  I tried to implement this run this command :x w2w -up -so
> but I again faced the following error:
>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image  PCRoutine   Line
> Source
> w2wc   0042E242  almgen_  120  almgen.F
> w2wc   00423E21  l2mmn_72  l2mmn.f
> w2wc   004223C6  MAIN__   226  main.f
> w2wc   004038CC  Unknown  Unknown  Unknown
> libc.so.6  003B06621735  Unknown  Unknown  Unknown
> w2wc   004037A9  Unknown  Unknown  Unknown

That is quite an unspecific error, but at least you have line numbers.

Which exact version of the code are you using?  Can you post the
output of

grep Id: SRC_w2w/{almgen.F,l2mmn.f,main.f}


--
Elias Assmann

Wien2Wannier: maximally localized Wannier functions
  from linearized augmented plane waves




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Re: [Wien] berryPI code

[Elias Assmann]

-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1

On 09/09/2015 06:22 PM, nilofar hadaeghi wrote:
> I really thank You. I will try to find these lines in the source 
> code of w2w but any further help would be desirable. BerryPI
> Version 1.2 Python version: 2.7.3 Numpy version: 1.6.2

At least on the first level, this is a problem in w2w, so I do not
think the BerryPI version is relevant, much less Python of numpy.

Assuming you are using the latest Wien2k version (WIEN2k_14.2 (Release
15/10/2014)) and the wien2wannier version distributed with it, the
‘Id:’ lines I asked for (which give the precise version of the file)
would be

> grep Id: almgen.F main.f l2mmn.f
almgen.F:!!! $Id: almgen.F 167 2014-02-03 09:43:33Z assmann $
main.f:!!! $Id: main.f 199 2014-04-11 16:18:29Z assmann $
l2mmn.f:!!! $Id: l2mmn.f 167 2014-02-03 09:43:33Z assmann $

Please tell me if that is correct.

I looked at the differences between those versions and my most recent
ones, but I did not find any differences that seem relevant to your
error, which would mean that the error should still occur in the
development version.

Bottom line: if you are not using the Wien2k 14.2, please upgrade and
try again.  If you are, please send me the struct file and init
parameters for which the error happens, so I can try to reproduce it.


Elias

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=vH91
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Re: [Wien] berryPI code

[Elias Assmann]

-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1

Thanks everybody for chiming in :-).

On 09/09/2015 06:36 PM, Víctor Luaña Cabal wrote:
> grep -B 5 -A 5 Id: SRC_w2w/{almgen.F,l2mmn.f,main.f}

That is very useful in many cases (or just ‘-C 5’, FWIW), but in this
case, the one line is really all that is needed -- it identifies the
last svn revision the file was changed in.  Essentially it would make
sure that Nilofar was using the version of 14.2, plus save me the
trouble of looking up that information myself.

> Notice that Elias command corresponds to a bash shell, probably.

And many others.  Personally, I use (and highly recommend!) fish
⟨http://fishshell.com/⟩, it works there as well.


Elias

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Version: GnuPG v1
Comment: Using GnuPG with Icedove - http://www.enigmail.net/

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Re: [Wien] berryPI code

[Víctor Luaña Cabal]

>> grep Id: SRC_w2w/{almgen.F,l2mmn.f,main.f}

Let me explain a little the command by Elias:

grep Id: SRC_w2w/{almgen.F,l2mmn.f,main.f}
 --- -
  1 1

1: text to find
2: set of files to explore. Three files in this case.

A even improved serach would be

grep -B 5 -A 5 Id: SRC_w2w/{almgen.F,l2mmn.f,main.f}

that provides 5 lines of context before and after the pattern that
it is searched for. If you don't know much about the routines Elias
advise is *a minimal*. A search with some context would provide some
more datail, useful to a programmer.

Notice that Elias command corresponds to a bash shell, probably.

Regards,
  Víctor Luaña
--
 .  ."In science a person can be convinced by a good argument.
/ `' \   That is almost impossible in politics or religion"
   /(o)(o)\  (Adapted from Carl Sagan)
  /`. \/ .'\  "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
 |  |'`'`|  | (Mediocre is worse than good, but it is also worse than
  \/`'`'`'\/  bad, because mediocrity is not a grade, it is an attitude)
===(((==)))==+=
! Dr.Víctor Luaña, in silico chemist & prof. !"I have two kinds of problems,
! Departamento de Química Física y Analítica ! the urgent and the important.
! Universidad de Oviedo, 33006-Oviedo, Spain ! The urgent are not important,
! e-mail:   vic...@fluor.quimica.uniovi.es   ! and the important are never
! phone: +34-985-103491  fax: +34-985-103125 ! urgent.
++(Dwight D. Eisenhower)
 GroupPage : http://azufre.quimica.uniovi.es/ 
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Re: [Wien] Si under strain

[Gavin Abo]

Did you send the wrong scfmbj.struct? At least for me, "x nn" of WIEN2k 
14.2 gives WARNINGS that the struct file is not okay.


username@computername:~/wiendata/scfmbj$ ls
scfmbj.struct
username@computername:~/wiendata/scfmbj$ x nn
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, 
dstmax (about

  1.d-5, 20)]
2
 DSTMAX:   20.0
 iix,iiy,iiz   4   4   5 41.052124000
   41.05212400051.315155000

ATOM  1  Si ATOM  2  Si
 RMT(  1)=2.21000 AND RMT(  2)=2.21000
 SUMS TO 4.42000  LT.  NN-DIST= 4.44402

ATOM  2  Si ATOM  1  Si
 RMT(  2)=2.21000 AND RMT(  1)=2.21000
 SUMS TO 4.42000  LT.  NN-DIST= 4.44402
 WARNING: Mult not equal. PLEASE CHECK outputnn-file
 WARNING: Mult not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file

  NN created a new scfmbj.struct_nn file
NN created a new CASE.STRUCT_NN FILE
0.0u 0.0s 0:01.35 0.0% 0+0k 0+32io 0pf+0w

On 9/9/2015 8:48 AM, Muhammad Sajjad wrote:

Dear user
I computed Si BS for the structure (scfmbj.struct) attached herewith. 
When I apply strain (a+a*0.01, b, c-c*0.01) then symmetry changes 
(space group 1_P1). WIth this group calculations does not run every 
times QTLB error appears and I have done my best to apply each 
solution for it.
Secondly I got structure from wien2k examples. That works fine but 
when strain is applied then it behaves as a metal. Though this work 
has been done many times but I can not find my solution. I found VASP 
study but not wien2k study.

In VASP POSCAR is
cubic diamond
   5.50
 0.0.4969432792132343  0.4969432792132343
 0.49694327921323430.  0.4969432792132343
 0.49694327921323430.4969432792132343  0.
   Si
 2
Direct
  0.8750  0.8750  0.8750
  0.1250  0.1250  0.1250

I changed this POSCAR to cif and used for wien2k (structure is 
attached TEST.struct) , then BS is correct, but after application of 
strain (1%) again it becomes metal.

I do not know how to apply strain in POSCAR.
Could you please guide me?

Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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Re: [Wien] berryPI code

[nilofar hadaeghi]

The output is exactly what has been mentioned in the Gavin Abo's mail as is
copied below:

/usr/local/codes/wien2k/v14.2/SRC_w2w/almgen.F:!!! $Id: almgen.F 167
2014-02-03 09:43:33Z assmann $
/usr/local/codes/wien2k/v14.2/SRC_w2w/l2mmn.f:!!! $Id: l2mmn.f 167
2014-02-03 09:43:33Z assmann $
/usr/local/codes/wien2k/v14.2/SRC_w2w/main.f:!!! $Id: main.f 199 2014-04-11
16:18:29Z assmann $

On Wed, Sep 9, 2015 at 10:02 AM, Elias Assmann 
wrote:

> -BEGIN PGP SIGNED MESSAGE-
> Hash: SHA1
>
> Thanks everybody for chiming in :-).
>
> On 09/09/2015 06:36 PM, Víctor Luaña Cabal wrote:
> > grep -B 5 -A 5 Id: SRC_w2w/{almgen.F,l2mmn.f,main.f}
>
> That is very useful in many cases (or just ‘-C 5’, FWIW), but in this
> case, the one line is really all that is needed -- it identifies the
> last svn revision the file was changed in.  Essentially it would make
> sure that Nilofar was using the version of 14.2, plus save me the
> trouble of looking up that information myself.
>
> > Notice that Elias command corresponds to a bash shell, probably.
>
> And many others.  Personally, I use (and highly recommend!) fish
> ⟨http://fishshell.com/⟩, it works there as well.
>
>
> Elias
>
> -BEGIN PGP SIGNATURE-
> Version: GnuPG v1
> Comment: Using GnuPG with Icedove - http://www.enigmail.net/
>
> iQIcBAEBAgAGBQJV8GYoAAoJEE/4gtQZfOqPExsP/0phlFjTsSuFTazD7KgO5Yjd
> UaeCK4DjuQ+NWzzD6srRvDFt9sVhrgmeazkyccjM3y4zkZpImCHHU2KbgsFtb2UU
> ZbVsmOC1m/o+0/lRhyIqIi8R0Rw4crUJnDsfLcLqLExsYE4vi2amaN+xGkcqLEdd
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> Lfhdw7TSN/aTYsTK8cPbB6V45Sr9as8qh7etjT+GS6+eVP0ulY+G/65LoToYVKhz
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> +gWQlJ7jIyf61s+Vesgf
> =k0HR
> -END PGP SIGNATURE-
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Re: [Wien] berryPI

[nilofar hadaeghi]

Dear Pleg Rubel and Sheikh Jamil Ahmed
 I really appreciate your attention and guidance. I was really confused
and you helped me a lot.
Best regards,
N.Hadaeghi


On Wed, Sep 9, 2015 at 2:24 AM, Fecher, Gerhard  wrote:

> If you check Figure 2 of PhysRevLett.109.267602, you will find that there
> is NO polarization in I4/mcm !
> and in the  PhysRevLett.97.267602 you find "... the crystallographic
> symmetry  becomes P4/mm", now compare this to the Fig.2 of the first
> reference, what do you see ?
>
>
> 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 Sheikh Jamil
> Ahmed [sahm...@lakeheadu.ca]
> Gesendet: Dienstag, 8. September 2015 23:06
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] berryPI
>
> I would like to add that EuTiO3 seems to be a multiferroic compound with
> ground state being antiferromagnetic- paraelectric system (I4/mcm). Then,
> under some compressive or tensile epitaxial strain, several types of
> transition is possible (For example, antiferromagnetic- ferroelectric or
> ferromagnetic- ferroelectric) depending on the magnitude and type of
> strain. The following articles address this issue very well.
> http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.109.267602
>
> http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.97.267602
>
>
> Hope that helps.
>
> Sheikh
>
> --
> Sheikh Jamil Ahmed
> PhD Student
> Department of Material Science and Engineering
> McMaster University
> 1280 Main Street West
> Hamilton, Ontario, Canada L8S 4L7
>
>
> On Tue, Sep 8, 2015 at 3:07 PM, Oleg Rubel > wrote:
> To address your questions...
>
> > I4/mcm is centrosymmetric. I studied the tutorial related to GaN and it
> helped me very much. So I conclude to calculate the difference in
> polarization, two structures that at least one of them should not be
> centrosymmetric are needed, Is it correct?
>
> That’s correct. When the structure file contains the inversion symmetry,
> Wien2k switches from complex to real version for wave functions. Then there
> is no phase information to be processed.
>
> > Would you please guide me whether it is allowed to calculate the
> difference in polarization between a strained and unstrained state of a
> system by implementing the berryPI on each of them separately and then
> subtract them ?! if it going to, what does the derived polarization
> describe?! Piezoelectricity(since it is the difference in polarization
> caused by strain) or spontaneous polarization?
>
> You are heading towards piezoelectric coefficients. There are some
> technicalities, such as clamped vs relaxed ion approximation, proper vs
> improper. Here is a good reference:
> http://arxiv.org/pdf/cond-mat/9903137.pdf
> I do not see any barriers from BerryPI perspective.
>
>
> Best regards
> Oleg
>
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