Re: [Wien] x w2w in wien2wannier

2015-10-27 Thread Elias Assmann 
On 10/27/2015 04:29 PM, Yue-Wen Fang wrote:
> I found a lecture note written by you where an example of GaAs was
> presented.

Those are actually Oleg Rubel's notes from a Wien2k workshop.

>  Final State
>   WF centre and spread1  (  0.00,  0.00,  0.00 )
> 1.92014359
>   WF centre and spread2  (  0.00,  0.00,  0.00 )
> 5.87323243
>   WF centre and spread3  (  0.00,  0.00,  0.00 )
> 5.87323243
>   WF centre and spread4  (  0.00,  0.00,  0.00 )
> 5.87323205
> *  WF centre and spread5  ( -1.413301,  1.413301, -1.413301 )
> 1.62562519*
> *  WF centre and spread6  ( -1.413299,  1.413300, -1.413300 )
> 3.82132703*
> *  WF centre and spread7  ( -1.413300,  1.413299, -1.413300 )
> 3.82132703*
> *  WF centre and spread8  ( -1.413300,  1.413300, -1.413299 )
> 3.82132668*
> 
> In your lecture notes, it shows that WF’s 1-4 are all positioned at the
> origin (atom 1), WF’s 5-8 are centred at the 2nd atom. For me, WF's 5-8
> are out of the primitive cell of GaAs model. Is it reasonable? What
> physic is indicated by the change of WF centre?

This is probably okay due to periodic repetition of the unit cell.
Wannier90 can be a bit unpredictable in that regard.


-- 
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz   ⟨https://itp.tugraz.at/⟩



signature.asc
Description: OpenPGP digital signature
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] x w2w error in WIEN2k.14

2015-10-27 Thread Yue-Wen Fang 
Hi, Elias,

Thank's for your instructions. I'll try to use these commands to find the
hoppings.


Many thanks
Fang


2015-10-27 21:20 GMT+08:00 Elias Assmann :

> On 10/27/2015 02:04 PM, Yue-Wen Fang wrote:
> > For the hoping
> > integral, I reviewed the content of case_hr.dat, it contains much data,
> > how could I find hopping between different orbitals?
>
> The file ‘case_hr.dat’ contains seven columns: the displacement R, the
> WF indices i and j, and the complex hopping amplitude H_ij(R):
> Rx Ry Rz  i j  Re Im
>
> I usually just use ‘grep’ to filter out specific hoppings, e.g.
>
> $ grep case_hr.dat -e '^ +0 +0 +0'
>
> for the local terms, or
>
> $ grep case_hr.dat -Ee '^ +[-0-9]+ +[-0-9]+ +[-0-9]+ +([0-9]+) +\1 '
>
> for the diagonal (i=j) terms.
>
> --
> Elias Assmann
> Institute of Theoretical and Computational Physics
> TU Graz   ⟨https://itp.tugraz.at/⟩
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>


-- 

Yue-Wen FANG, PhD candidate
East China Normal University  
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] x w2w error in WIEN2k.14

2015-10-27 Thread Elias Assmann 
On 10/27/2015 02:04 PM, Yue-Wen Fang wrote:
> For the hoping
> integral, I reviewed the content of case_hr.dat, it contains much data,
> how could I find hopping between different orbitals?

The file ‘case_hr.dat’ contains seven columns: the displacement R, the
WF indices i and j, and the complex hopping amplitude H_ij(R):
Rx Ry Rz  i j  Re Im

I usually just use ‘grep’ to filter out specific hoppings, e.g.

$ grep case_hr.dat -e '^ +0 +0 +0'

for the local terms, or

$ grep case_hr.dat -Ee '^ +[-0-9]+ +[-0-9]+ +[-0-9]+ +([0-9]+) +\1 '

for the diagonal (i=j) terms.

-- 
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz   ⟨https://itp.tugraz.at/⟩



signature.asc
Description: OpenPGP digital signature
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] x w2w error in WIEN2k.14

2015-10-27 Thread Yue-Wen Fang 
Dear Elias,

Awesome! Are you one of the developers of these useful tools?

Great thanks for your file and your kind help.  I've tested other examples
and they can be fitted well. In the morning I just installed this new
version in order to construct the wannier functions and find the hoping
integral between orbitals (actually I'm new in wienwk calculations) and now
I'm very happy that I've been more familiar with the basic workflow of this
great tool to construct wannier functions with your help (as well as
Gavin's helpful comments). For the hoping integral, I reviewed the content
of case_hr.dat, it contains much data, how could I find hopping between
different orbitals? The user guide doesn't contain too much information
about hopping. Could you show me an example if it's convenient for you?

Best regards
Fang



2015-10-27 20:17 GMT+08:00 Elias Assmann :

> Dear Fang,
>
> Glad you could solve your problem.  For the record:
>
> On 10/27/2015 12:46 PM, Yue-Wen Fang wrote:
> > *After catting the file "subdir.werr", I found that "Error: Found
> > keyword mp_grid more than once in input file**".
>
> This is a known bug in ‘write_win’ as contained in Wien2k 14.2 (i.e.
> known to me, apparently it has not turned up on the list before).  If
> you run ‘write_win’ repeatedly in a given directory, it will add an
> ‘mp_grid’ line each time.  The bug will be fixed in the next
> wien2wannier version; if you do not want to wait, you can use the
> attached version of write_win_backend.f (just save to SRC_trig/; make
> write_win_backend; cp write_win_backend ..).  I *think* it should work
> as a drop-in replacement without breaking anything.
>
> --
> Elias Assmann
> Institute of Theoretical and Computational Physics
> TU Graz   ⟨https://itp.tugraz.at/⟩
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>


-- 

Yue-Wen FANG, PhD candidate
East China Normal University  
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] x w2w in wien2wannier

2015-10-27 Thread Elias Assmann 
Dear Fang,

I am taking this back on list because it might be of interest to others.

On 10/27/2015 12:46 PM, Yue-Wen Fang wrote:
> *Another question:*
> I inspected the fitted band using 512 kpoints , the shape of it was same
> to the bands generated by wien2k-lapw, nevertheless the values between
> them had discrepancy, it looked that the fitted one's Fermi level was
> shifted and scaled by certain factor, what may cause this error? I
> looked up the manual, but didn't get answer by myself. The band
> structure created by the command "p ’case.spaghetti ene’ u ($4/0.53):5,
> ’case band.dat’ w l" was attached.

The image you attached ⟨http://i.imgur.com/dLbUo6V.jpg⟩ looks as if the
Wien2k bands are okay, but the Wannier bands are “compressed” by some
factor on the energy scale, rather than shifted as by a wrong Fermi
level.  (It is hard to tell by eye if that is the whole difference, but
at least they are much too narrow.)  I do not know how that would
happen.  Did you apply any post-processing?  Choose different units in
Wannier90?

Do your projections pass the other usual tests (spreads, H(R))?
Otherwise, they might just be wrong.

-- 
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz   ⟨https://itp.tugraz.at/⟩
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] x w2w error in WIEN2k.14

2015-10-27 Thread Elias Assmann 
Dear Fang,

Glad you could solve your problem.  For the record:

On 10/27/2015 12:46 PM, Yue-Wen Fang wrote:
> *After catting the file "subdir.werr", I found that "Error: Found
> keyword mp_grid more than once in input file**".

This is a known bug in ‘write_win’ as contained in Wien2k 14.2 (i.e.
known to me, apparently it has not turned up on the list before).  If
you run ‘write_win’ repeatedly in a given directory, it will add an
‘mp_grid’ line each time.  The bug will be fixed in the next
wien2wannier version; if you do not want to wait, you can use the
attached version of write_win_backend.f (just save to SRC_trig/; make
write_win_backend; cp write_win_backend ..).  I *think* it should work
as a drop-in replacement without breaking anything.

-- 
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz   ⟨https://itp.tugraz.at/⟩
!!! wien2wannier/SRC_trig/write_win_backend.f
!!!
!!!Prepares input case.win for Wannier90
!!!
!!! Copyright 2009-2012 Philipp Wissgott
!!!   2013-2015 Elias Assmann
!!!
!!! $Id: write_win_backend.f 424 2015-07-14 11:17:35Z assmann $

program write_win
  use structmod, only: struct_t, struct_read
  use inwfmod,   only: inwf_t, inwf_read
  use const, only: BUFSZ, DPk
  use util,  only: lowercase, newunit
  use clio,  only: fetcharg, argstr
  use kpoints,   only: get_kmesh_band, get_kmesh_klist

  implicit none

!!!--- Configurable parameters ---
  !! Initial size and size increment of keys, vals.
  integer, parameter :: NKEY_FIRST=50, NKEY_INC=50

  character(len=*), parameter ::   &
   fmt_kpoint_path  = "(2(A3,3(1X,F9.5),2X))", &
   fmt_brlat= '(3(1X,F11.6))', &
   fmt_centers  = '(I4, ":s")',&
   fmt_atoms= '(I4, 3(1X,F13.8))', &
   fmt_mp_grid  = '("mp_grid : ", 3(I0, 1X))', &
   fmt_mp_grid_bare = '(  3(I0, 1X))', &
   fmt_kmesh= "(3F19.15)"

!!!--- Variables   ---
  integer :: num_bands, mp_grid(3)
  integer :: c, i, j, k, nfill, iarg

  real(DPk), allocatable :: kpath(:,:), kmesh(:,:)
  character, allocatable :: knames(:)
  integer,   allocatable :: centers(:)

  type(argstr) :: inwffile, structfile, klistfile, bandfile

  character(len=BUFSZ) :: line, key, filler, comment

  character(len=BUFSZ), allocatable :: keys(:), vals(:)
  logical,  allocatable :: keys_done(:)
  integer   :: nkeys

  logical :: atoms_done=.false., uc_done=.false., proj_done=.false.
  logical :: kmesh_done=.false., kpath_done=.false.
  logical :: bandsplot_done=.false., guiding_done=.false., mpgrid_done=.false.
  logical :: write_kpath, bands_plot, guiding_centres

  type(struct_t) :: stru
  type(inwf_t)   :: inwf

!!!--- Code---
  call fetcharg(1, inwffile,   "failed to get `inwf' argument")
  call fetcharg(2, structfile, "failed to get `struct' argument")
  call fetcharg(3, klistfile,  "failed to get `klist' argument")
  call fetcharg(4, bandfile,   "failed to get `klist_band' argument")

!!! Read ‘inwf’ file for num_bands, Nproj
  call inwf_read(inwffile, inwf)

  num_bands = inwf%bmax - inwf%bmin + 1

!!! Read parameters from command line
  call allocate_keyval(NKEY_FIRST)

  !! num_wann, num_bands, and mp_grid must match with ‘inwf’ and
  !! ‘klist’
keys(1)= 'num_bands'
  write(vals(1), '(I0)')  num_bands
  ! rationale for setting num_wann: num_wann=0 is not very useful, and
  ! this matches the behavior of w2w
keys(2)= 'num_wann'
  write(vals(2), '(I0)')  merge(inwf%Nproj, num_bands, inwf%Nproj>0)
  ! the following will be filled later
keys(3) = 'mp_grid'
vals(3) = ''

  nkeys = 3
  optarg: do iarg = 5, command_argument_count(), 2
 nkeys = nkeys+1
 if (nkeys > size(keys)) call realloc_keyval(NKEY_INC)

 call fetcharg(iarg,   keys(nkeys))
 i = findkey(keys(nkeys))
 if (i==nkeys) then
i = nkeys
 else
nkeys = nkeys-1
 end if
 call fetcharg(iarg+1, vals(i))
  end do optarg

!!! Find centers of projections for “guiding centres”; disable
!!! “guiding centres” if a projection is not uniquely centered, or if
!!! we have no projections
  allocate(centers(inwf%Nproj))

  guiding_centres = inwf%Nproj>0

  do i = 1, inwf%Nproj
 ylm: do j = 1, inwf%projections(i)%NY
c = inwf%projections(i)%iat(j)
if (j==1) then
   centers(i) = c
elseif (c /= centers(i)) then
   guiding_centres = .false.
end if
 end do ylm
  end do

  ! user input always overrides
  i = findkey('guiding_centres')
  if (i /= 0) read(vals(i), *) guiding_centres

!!! Read ‘struct’
  call struct_read(structfile%s, stru)

!!! Read ‘klist’ for MP k-mesh; read mp_grid from ‘klist’ unless it
!!! was given as an option
  i = findkey('mp_grid')
  if (vals(i)=='') then

Re: [Wien] x w2w error in WIEN2k.14

2015-10-27 Thread Yue-Wen Fang 
*Dear Elias,*

*Thank you for your reply.*

*After catting the file "subdir.werr", I found that "Error: Found keyword
mp_grid more than once in input file**".  Hence, I removed all the files
the subdir folder, then performed the calculations again, in this way, the
error was fixed because the subdir.wout has contained the **position and
spread of the WF and convergence criteria has been satisfied after several
iterations.*

*Bests*
*Fang*

2015-10-27 17:36 GMT+08:00 Elias Assmann :

> -BEGIN PGP SIGNED MESSAGE-
> Hash: SHA1
>
> On 10/27/2015 10:31 AM, Yue-Wen Fang wrote:
> > BTW, the band structure (subdir.spaghetti_ene) was written.
>
> This is from Wien2k's ‘spaghetti’ rather than Wannier90.
>
> > $  ~/fang/v1/subdir 17:46:20 >x wannier90 wannier90 error: examine
> > the output/error file for details 0.009u 0.007s 0:00.05 0.0%
> > 0+0k 0+0io 3pf+0w
> >
> > *At the end of the file "subdir.wout", it said that *
>
> This seems okay, but you say nothing about the /error/ file.  Is there
> a ‘subdir.werr’, and what does it contain?
>
> > *Then, "vi subdir.nnkp" was used to check the contents of nnkp
> > file. This file contained many k-points. But the official guide
> > said that position and spread of the WF’s should be written in
> > subdir.wout, in my case, this part of data was missing. Have you
> > ever encountered this problem?*
>
> ‘nnkp’ is an auxiliary file generated by ‘wannier90.x -pp’, see
> Wannier 90 UG.
>
>
> Elias
>
>
> -BEGIN PGP SIGNATURE-
> Version: GnuPG v1
> Comment: Using GnuPG with Icedove - http://www.enigmail.net/
>
> iQIcBAEBAgAGBQJWL0W4AAoJEE/4gtQZfOqP37gP/jfmEYBQI6TdXjWxc/WUPfk7
> X+A/dX4DKL69H9KNwISU0kBHxIYN2lC3tqojNvj8mcBFZvbWD1cnsw28Ms6W8K36
> epfwsmGABGjSUyq90uD0Whz/fIS7WgEvr/OS5flDI3wWyFO4bVK3umdUW/KJ/18X
> fQA7DgQ98B5QRhgHSKjiGr1xJIMq7QB3/VVpZXyZLERTCUfzSkw1O+WxUX8eEg68
> 0Jrp5XLsCuNElioSoHq/FP36HXtTE0PfWQQC9VjhEaDqO5Ehbfa3ooIK/eBmKJZr
> Yqi4fWqSlCvKNQSbTbhL/eRotF6mHALMbkVua8/dVnrYLLCse0AiIFe4fC22O1vf
> uLu233EvHFTLaV6wCm7wx1fFAHaXBhFPWZ6tfsvNyttbIR66R2pgDxBbSGJTQAoI
> uwn2APPh58Prge8j3N3Fcej4SKcK4EcCrZIpSE8p9YC6d26f8QQyXK6E+Z6VSzlx
> 0+WcN/f1ED+XxGQI0cClsa8GDH73bWeAOZj4oG2m92KmmV1CsRK8RIu0p8v+AMt0
> zMu4+GliJxJDdDRiy5wpG4tWe0976MSi+YQZzDi0o2RvNrGp8oObAq1z2/3rdG0C
> TfBgryLT4uXEfKvXll+wt+dl/Izg/cFExEU89CzsW3sxniK2yeBK8mEkhcMgw1L0
> LWpZDD62qx8Dz6oWOjKQ
> =q+Dl
> -END PGP SIGNATURE-
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>



-- 

Yue-Wen FANG, PhD candidate
East China Normal University  
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] Directions in OPTIC program

2015-10-27 Thread Dileep Krishnan 
Dear users and developers,

I am using OPTIC program in wien2k to calculate the optical properties in 
hexagonal system MoS2 where my lattice vectors are nonorthogonal. I get 
imaginary part of the dieclectric function as eps(xx), eps(yy), and eps(zz). I 
assume that the eps(xx) will be along the a lattice vector, yy and zz are 
orthogonal to it. Am I correct or are they along the 3 lattice vectors?


-- 
Dileep Krishnan,
Int. Ph. D Student,
International Centre for Materials Science (ICMS),
Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR),
Jakkur, Bangalore-560064,
INDIA.
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] x w2w error in WIEN2k.14

2015-10-27 Thread Elias Assmann 
-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1

On 10/27/2015 10:31 AM, Yue-Wen Fang wrote:
> BTW, the band structure (subdir.spaghetti_ene) was written.

This is from Wien2k's ‘spaghetti’ rather than Wannier90.

> $  ~/fang/v1/subdir 17:46:20 >x wannier90 wannier90 error: examine
> the output/error file for details 0.009u 0.007s 0:00.05 0.0%
> 0+0k 0+0io 3pf+0w
> 
> *At the end of the file "subdir.wout", it said that *

This seems okay, but you say nothing about the /error/ file.  Is there
a ‘subdir.werr’, and what does it contain?

> *Then, "vi subdir.nnkp" was used to check the contents of nnkp
> file. This file contained many k-points. But the official guide
> said that position and spread of the WF’s should be written in 
> subdir.wout, in my case, this part of data was missing. Have you 
> ever encountered this problem?*

‘nnkp’ is an auxiliary file generated by ‘wannier90.x -pp’, see
Wannier 90 UG.


Elias


-BEGIN PGP SIGNATURE-
Version: GnuPG v1
Comment: Using GnuPG with Icedove - http://www.enigmail.net/
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=q+Dl
-END PGP SIGNATURE-
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] x w2w error in WIEN2k.14

2015-10-27 Thread Yue-Wen Fang 
BTW, the band structure (subdir.spaghetti_ene) was written.

2015-10-27 17:26 GMT+08:00 Yue-Wen Fang :

> *Dear Gavin,*
>
> *I really appreciate your kind help. Your question in last email motivated
> me to check the files in the SRC_w2w folder. "file w2w" in that folder gave
> the correct bit features. Thus I removed w2w in $WIENROOT and created a
> soft link of w2w from SRC_w2w folder. It can run well and the output files
> (subdir.mmn, subdir.amn, and subdir.eig) were written.*
>
> *Unfortunately thestep "x wannier90"  seemed not to work well, where the
> output information was given as following.*
>
> $  ~/fang/v1/subdir 17:46:20 >x wannier90
> wannier90 error: examine the output/error file for details
> 0.009u 0.007s 0:00.05 0.0%  0+0k 0+0io 3pf+0w
>
> *At the end of the file "subdir.wout", it said that *
>
>
>  
> **
>  |  MEMORY ESTIMATE
> |
>  | Maximum RAM allocated during each phase of the calculation
> |
>
>  
> **
>  |Disentanglement1.91 Mb
>|
>  |Wannierise:0.26 Mb
>|
>
>  
> **
>
>  Starting a new Wannier90 calculation ...
>
>  Time to write kmesh0.049 (sec)
>
>  Exiting... subdir.nnkp written.
>
> *Then, "vi subdir.nnkp" was used to check the contents of nnkp file. This
> file contained many k-points. But the official guide said that position and
> spread of the WF’s should be written in subdir.wout, in my case, this part
> of data was missing. Have you ever encountered this problem?*
>
> *Bests*
> *Fang*
>
>
>
>
> 2015-10-27 16:13 GMT+08:00 Gavin Abo :
>
>> Yes, that is strange.  The w2w file should also be an "ELF 64-bit LSB
>> executable".
>>
>> How about the w2w file in the SRC_w2w folder of the ~/WIEN2k.14/
>> directory, is it also gzip compressed data file?
>>
>>
>> On 10/27/2015 2:02 AM, Yue-Wen Fang wrote:
>>
>> Dear Gavin,
>>
>> Thanks for the information.
>>
>> My system is a 64 bit redhat linux system. It's very strange that the
>> execution of "file w2w" showed "w2w: gzip compressed data, from Unix, last
>> modified: Sat Nov 20 04:32:01 2004." Actually I just compiled the latest
>> version of wien2k in this morning.
>>
>> I also use the commad "file nn" in $WIENROOT and it gave me the
>> information about bit of nn.
>>
>> nn: ELF 64-bit LSB executable, AMD x86-64, version 1 (SYSV), for
>> GNU/Linux 2.6.9, dynamically linked (uses shared libs), for GNU/Linux
>> 2.6.9, not stripped
>>
>> Bests
>> Fang
>>
>>
>> 2015-10-27 15:33 GMT+08:00 Gavin Abo :
>>
>>> That error usually happens if the w2w executable file is compiled on a
>>> 64 bit operating system, but then it is copied and ran on a 32 bit
>>> operating system [
>>> https://www.dartmouth.edu/~rc/classes/softdev_linux/32-64bit.html ].
>>> You can probably use the Linux 'file' command [
>>> 
>>> http://superuser.com/questions/791506/how-to-determine-if-a-linux-binary-file-is-32-bit-or-64-bit
>>> ] to check if the w2w executable file is 32 bit or 64 bit:
>>>
>>> $ cd ~/WIEN2k.14/
>>> $ file w2w
>>>
>>> (where $ is a bash terminal)
>>>
>>>
>>> On 10/27/2015 12:15 AM, Yue-Wen Fang wrote:
>>>
>>> Dear all,
>>>
>>> During the execution of *x w2w* in order to compute the overlap matrix,
>>> it gave me some error shown below.
>>>
>>> hcding@login1  ~/v1/subdir 14:54:07 >*x w2w*
>>> ~/WIEN2k.14/w2w: Exec format error. Wrong Architecture.
>>> 0.000u 0.000s 0:00.02 0.0%  0+0k 0+0io 0pf+0w
>>> error: command   ~/WIEN2k.14/w2w w2w.def   failed
>>>
>>> I googled this error but got no solutions. Could you help fix this?
>>>
>>> Note that, before execution of x w2w, I have used "x lapw1' to compute
>>> the eigenvectors on full k-mesh. The verison of WIEN2k is the latest one,
>>> and the version of Python is 2.7.2.
>>>
>>>
>>> Bests
>>> Fang
>>>
>>>
>>> --
>>> 
>>>
>>> Yue-Wen FANG, PhD candidate
>>> East China Normal University
>>> 
>>>
>>>
>>> ___
>>> Wien mailing list
>>> Wien@zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at:
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>
>>>
>>
>>
>> --
>> 
>>
>> Yue-Wen FANG, PhD candidate
>> Key Laboratory of Polar Materials and Devices, Ministry of Education
>> 
>> East China Normal University
>> 
>>
>

Re: [Wien] x w2w error in WIEN2k.14

2015-10-27 Thread Yue-Wen Fang 
*Dear Gavin,*

*I really appreciate your kind help. Your question in last email motivated
me to check the files in the SRC_w2w folder. "file w2w" in that folder gave
the correct bit features. Thus I removed w2w in $WIENROOT and created a
soft link of w2w from SRC_w2w folder. It can run well and the output files
(subdir.mmn, subdir.amn, and subdir.eig) were written.*

*Unfortunately thestep "x wannier90"  seemed not to work well, where the
output information was given as following.*

$  ~/fang/v1/subdir 17:46:20 >x wannier90
wannier90 error: examine the output/error file for details
0.009u 0.007s 0:00.05 0.0%  0+0k 0+0io 3pf+0w

*At the end of the file "subdir.wout", it said that *

 **
 |  MEMORY ESTIMATE
  |
 | Maximum RAM allocated during each phase of the calculation
  |
 **
 |Disentanglement1.91 Mb
   |
 |Wannierise:0.26 Mb
   |
 **

 Starting a new Wannier90 calculation ...

 Time to write kmesh0.049 (sec)

 Exiting... subdir.nnkp written.

*Then, "vi subdir.nnkp" was used to check the contents of nnkp file. This
file contained many k-points. But the official guide said that position and
spread of the WF’s should be written in subdir.wout, in my case, this part
of data was missing. Have you ever encountered this problem?*

*Bests*
*Fang*




2015-10-27 16:13 GMT+08:00 Gavin Abo :

> Yes, that is strange.  The w2w file should also be an "ELF 64-bit LSB
> executable".
>
> How about the w2w file in the SRC_w2w folder of the ~/WIEN2k.14/
> directory, is it also gzip compressed data file?
>
>
> On 10/27/2015 2:02 AM, Yue-Wen Fang wrote:
>
> Dear Gavin,
>
> Thanks for the information.
>
> My system is a 64 bit redhat linux system. It's very strange that the
> execution of "file w2w" showed "w2w: gzip compressed data, from Unix, last
> modified: Sat Nov 20 04:32:01 2004." Actually I just compiled the latest
> version of wien2k in this morning.
>
> I also use the commad "file nn" in $WIENROOT and it gave me the
> information about bit of nn.
>
> nn: ELF 64-bit LSB executable, AMD x86-64, version 1 (SYSV), for GNU/Linux
> 2.6.9, dynamically linked (uses shared libs), for GNU/Linux 2.6.9, not
> stripped
>
> Bests
> Fang
>
>
> 2015-10-27 15:33 GMT+08:00 Gavin Abo :
>
>> That error usually happens if the w2w executable file is compiled on a 64
>> bit operating system, but then it is copied and ran on a 32 bit operating
>> system [
>> https://www.dartmouth.edu/~rc/classes/softdev_linux/32-64bit.html ].
>> You can probably use the Linux 'file' command [
>> 
>> http://superuser.com/questions/791506/how-to-determine-if-a-linux-binary-file-is-32-bit-or-64-bit
>> ] to check if the w2w executable file is 32 bit or 64 bit:
>>
>> $ cd ~/WIEN2k.14/
>> $ file w2w
>>
>> (where $ is a bash terminal)
>>
>>
>> On 10/27/2015 12:15 AM, Yue-Wen Fang wrote:
>>
>> Dear all,
>>
>> During the execution of *x w2w* in order to compute the overlap matrix,
>> it gave me some error shown below.
>>
>> hcding@login1  ~/v1/subdir 14:54:07 >*x w2w*
>> ~/WIEN2k.14/w2w: Exec format error. Wrong Architecture.
>> 0.000u 0.000s 0:00.02 0.0%  0+0k 0+0io 0pf+0w
>> error: command   ~/WIEN2k.14/w2w w2w.def   failed
>>
>> I googled this error but got no solutions. Could you help fix this?
>>
>> Note that, before execution of x w2w, I have used "x lapw1' to compute
>> the eigenvectors on full k-mesh. The verison of WIEN2k is the latest one,
>> and the version of Python is 2.7.2.
>>
>>
>> Bests
>> Fang
>>
>>
>> --
>> 
>>
>> Yue-Wen FANG, PhD candidate
>> East China Normal University
>> 
>>
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>
>
> --
> 
>
> Yue-Wen FANG, PhD candidate
> Key Laboratory of Polar Materials and Devices, Ministry of Education
> 
> East China Normal University
> 
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>


--

Re: [Wien] x w2w error in WIEN2k.14

2015-10-27 Thread Gavin Abo 
Yes, that is strange.  The w2w file should also be an "ELF 64-bit LSB 
executable".


How about the w2w file in the SRC_w2w folder of the ~/WIEN2k.14/ 
directory, is it also gzip compressed data file?


On 10/27/2015 2:02 AM, Yue-Wen Fang wrote:

Dear Gavin,

Thanks for the information.

My system is a 64 bit redhat linux system. It's very strange that the 
execution of "file w2w" showed "w2w: gzip compressed data, from Unix, 
last modified: Sat Nov 20 04:32:01 2004." Actually I just compiled the 
latest version of wien2k in this morning.


I also use the commad "file nn" in $WIENROOT and it gave me the 
information about bit of nn.


nn: ELF 64-bit LSB executable, AMD x86-64, version 1 (SYSV), for 
GNU/Linux 2.6.9, dynamically linked (uses shared libs), for GNU/Linux 
2.6.9, not stripped


Bests
Fang


2015-10-27 15:33 GMT+08:00 Gavin Abo >:


That error usually happens if the w2w executable file is compiled
on a 64 bit operating system, but then it is copied and ran on a
32 bit operating system [
https://www.dartmouth.edu/~rc/classes/softdev_linux/32-64bit.html

].  You can probably use the Linux 'file' command [

http://superuser.com/questions/791506/how-to-determine-if-a-linux-binary-file-is-32-bit-or-64-bit
] to check if the w2w executable file is 32 bit or 64 bit:

$ cd ~/WIEN2k.14/
$ file w2w

(where $ is a bash terminal)


On 10/27/2015 12:15 AM, Yue-Wen Fang wrote:

Dear all,

During the execution of *x w2w* in order to compute the overlap
matrix, it gave me some error shown below.

hcding@login1  ~/v1/subdir 14:54:07 >*x w2w*
~/WIEN2k.14/w2w: Exec format error. Wrong Architecture.
0.000u 0.000s 0:00.02 0.0%  0+0k 0+0io 0pf+0w
error: command   ~/WIEN2k.14/w2w w2w.def   failed

I googled this error but got no solutions. Could you help fix this?

Note that, before execution of x w2w, I have used "x lapw1' to
compute the eigenvectors on full k-mesh. The verison of WIEN2k is
the latest one, and the version of Python is 2.7.2.


Bests
Fang


-- 



Yue-Wen FANG, PhD candidate
East China Normal University



___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at

http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html




--
 


Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of Education 


East China Normal University

___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] x w2w error in WIEN2k.14

2015-10-27 Thread Yue-Wen Fang 
Dear Gavin,

Thanks for the information.

My system is a 64 bit redhat linux system. It's very strange that the
execution of "file w2w" showed "w2w: gzip compressed data, from Unix, last
modified: Sat Nov 20 04:32:01 2004." Actually I just compiled the latest
version of wien2k in this morning.

I also use the commad "file nn" in $WIENROOT and it gave me the information
about bit of nn.

nn: ELF 64-bit LSB executable, AMD x86-64, version 1 (SYSV), for GNU/Linux
2.6.9, dynamically linked (uses shared libs), for GNU/Linux 2.6.9, not
stripped

Bests
Fang


2015-10-27 15:33 GMT+08:00 Gavin Abo :

> That error usually happens if the w2w executable file is compiled on a 64
> bit operating system, but then it is copied and ran on a 32 bit operating
> system [ https://www.dartmouth.edu/~rc/classes/softdev_linux/32-64bit.html
> ].  You can probably use the Linux 'file' command [
> http://superuser.com/questions/791506/how-to-determine-if-a-linux-binary-file-is-32-bit-or-64-bit
> ] to check if the w2w executable file is 32 bit or 64 bit:
>
> $ cd ~/WIEN2k.14/
> $ file w2w
>
> (where $ is a bash terminal)
>
>
> On 10/27/2015 12:15 AM, Yue-Wen Fang wrote:
>
> Dear all,
>
> During the execution of *x w2w* in order to compute the overlap matrix,
> it gave me some error shown below.
>
> hcding@login1  ~/v1/subdir 14:54:07 >*x w2w*
> ~/WIEN2k.14/w2w: Exec format error. Wrong Architecture.
> 0.000u 0.000s 0:00.02 0.0%  0+0k 0+0io 0pf+0w
> error: command   ~/WIEN2k.14/w2w w2w.def   failed
>
> I googled this error but got no solutions. Could you help fix this?
>
> Note that, before execution of x w2w, I have used "x lapw1' to compute the
> eigenvectors on full k-mesh. The verison of WIEN2k is the latest one, and
> the version of Python is 2.7.2.
>
>
> Bests
> Fang
>
>
> --
> 
>
> Yue-Wen FANG, PhD candidate
> East China Normal University
> 
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>


-- 

Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of Education

East China Normal University  
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Band labeling

2015-10-27 Thread Fecher, Gerhard 
This is a type of textbook question, that means the complete answer takes more 
than one textbook
it will depend on how much you know about electronic structure, symmetry and 
group theory, as well as topology.

In the forum one can answer how to do things or comment on small questions, 
however,
why you calculated the band structure of something is a question that you have 
to ask yourself.

In short, the irreducible representation tells you which symmetry a band has, 
this has mostly nothing to do with its shape.
In an anylysis of the electronic structure of a semiconductor about its 
topological character (trivial or non trivial) you might like to check first
whether  band inversion occurs that is whether the energies of bands with 
distinguished energies are "regular" or "reversed",
more details will depend on the system you are looking on, and its impossible 
to give here all possibilities for every crystal structiure that might occur.
In certain cases you will have to check the symmetry of the bands not only at 
Gamma but also at other high symmetry points.
Therfore, please check the textbooks and literature.



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 emami seyyed amir 
abbas [a.a.em...@birjand.ac.ir]
Gesendet: Montag, 26. Oktober 2015 20:57
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Band labeling

Thank you very much for your helpful responds.

What i realized is that for obtaining more details such as band labeling i need 
to run irrep. As you said for topological characterization, it is necessary to 
obtain band structures in irreducible representation. Is there any difference 
in shape of bands between normal band and ones obtained in irreducible? In 
other words why you mentioned it is requires to plot the bands in irreducible 
representations. I will be very grateful if i find my answer.

Thanks
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] x w2w error in WIEN2k.14

2015-10-27 Thread Gavin Abo 
That error usually happens if the w2w executable file is compiled on a 
64 bit operating system, but then it is copied and ran on a 32 bit 
operating system [ 
https://www.dartmouth.edu/~rc/classes/softdev_linux/32-64bit.html ].  
You can probably use the Linux 'file' command [ 
http://superuser.com/questions/791506/how-to-determine-if-a-linux-binary-file-is-32-bit-or-64-bit 
] to check if the w2w executable file is 32 bit or 64 bit:


$ cd ~/WIEN2k.14/
$ file w2w

(where $ is a bash terminal)

On 10/27/2015 12:15 AM, Yue-Wen Fang wrote:

Dear all,

During the execution of *x w2w* in order to compute the overlap 
matrix, it gave me some error shown below.


hcding@login1  ~/v1/subdir 14:54:07 >*x w2w*
~/WIEN2k.14/w2w: Exec format error. Wrong Architecture.
0.000u 0.000s 0:00.02 0.0%  0+0k 0+0io 0pf+0w
error: command   ~/WIEN2k.14/w2w w2w.def   failed

I googled this error but got no solutions. Could you help fix this?

Note that, before execution of x w2w, I have used "x lapw1' to compute 
the eigenvectors on full k-mesh. The verison of WIEN2k is the latest 
one, and the version of Python is 2.7.2.



Bests
Fang


--
 


Yue-Wen FANG, PhD candidate
East China Normal University

___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] x w2w error in WIEN2k.14

2015-10-27 Thread Yue-Wen Fang 
By the way, Wien2k was compiled by* ifort, but* numpy (v-1.6) for Python
was compiled by *gfortran*. I am not sure whether it caused this error!

Any comments or discussions about the usage and compilation are greatly
appreciated.

Many thanks!



-- 

Yue-Wen FANG, PhD candidate
East China Normal University  
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html