date:20140923

[Wien] (no subject)

2014-09-23 Thread kalsoom Khan

Dear All
I need your help regarding the super cell, I have the structure with two atoms, 
one atom have 2 positions and the other atoms have five positions. I make the 
super cell with 1*1*1, and the first atom got four positions while the 2nd atom 
got 10 positions but i need three positions for the first atom and 8 positions 
for the second atom. So please help me what should I do.
with regrads
Kalsoom
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Re: [Wien] (no subject)

2014-09-23 Thread Kevin Jorissen

You should post
- your input structure
- the exact input you gave after typing "x supercell"
- the output structure


(1*1*1 means you're just replicating your original structure ... possibly
converting the lattice type -- right?)

Cheers,

Kevin


On Tue, Sep 23, 2014 at 1:39 PM, kalsoom Khan 
wrote:

> Dear All
> I need your help regarding the super cell, I have the structure with two
> atoms, one atom have 2 positions and the other atoms have five positions. I
> make the super cell with 1*1*1, and the first atom got four positions while
> the 2nd atom got 10 positions but i need three positions for the first atom
> and 8 positions for the second atom. So please help me what should I do.
> with regrads
> Kalsoom
>
>
> ___
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> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
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[Wien] wien2wannier with wien2k.14.1

2014-09-23 Thread Zhu, Jianxin

Hi Elias, 

As you suggested earlier, I pulled this issue to the mailing list.

After I downloaded wien2k.14.1 integrated with wien2wannier, even before
compilation/installation, I noticed many strange characters displayed
inside the wien2wannier90 script files, for example, near the end of
init_w2w_lapw

OPTIONS:
-b  ->  batch mode (do not ask questions)
-numk   ->  number of k-points (default: 100; can also use â~@~\Nx Ny
Nzâ~@~])
-emin,-emax ->  select bands by energy (needs â~@~Xoutput1â~@~Y file;
careful!)
-all X Y->  synonym for â~@~X-emin X -emax Yâ~@~Y
-bands I J  ->  select bands directly (more robust)
-proj   ->  specification of initial projections (â~@~\Amnâ~@~])
-w90->  Wannier90 options to set

â~@~XOPTIONSâ~@~Y  are only  operative  in batch  mode,  except
â~@~X-w90â~@~Y,  which
accepts as arguments  key-value pairs to be put  into â~@~Xcase.winâ~@~Y.
The
sp/so  switches  are  usually  unnecessary  (detected  automatically).
theend

exit 0



I did some file type check (with the suggestion of Matt Jones at Univ.
Buffalo) ---

/wien2k.14.1] jxzhu% file --mime init_lapw
init_lapw: text/x-shellscript; charset=us-ascii


/wien2k.14.1] jxzhu% file --mime init_w2w_lapw
init_w2w_lapw: text/x-shellscript; charset=utf-8



It looks the charset used for wien2wannier90 scripts is different than the
rest of wien2k scripts.

As such, I manually set

setenv LANG en_US.UTF-8

in the login shell script file. Then I see the following ---

OPTIONS:
-b  ->  batch mode (do not ask questions)
-numk   ->  number of k-points (default: 100; can also use âNx Ny Nzâ
file; careful!)
-all X Y->  synonym for â
-bands I J  ->  select bands directly (more robust)
-proj   ->  specification of initial projections (âAmnâ  are only
operative  in batch  mode,  except â,  which
accepts as arguments  key-value pairs to be put  into â.  The
sp/so  switches  are  usually  unnecessary  (detected  automatically).
theend

exit 0



With the manual setting of UTF-8, I still see characters like hat{a} and
the item like -w90 is missing in the display.
As such, I am not sure what I get in whatever way is correct.


I tested this issue on my Mac OSX machine, but also saw the strange
characters on my linux cluster.


Kevin, I appreciate if you can help me check this on your mac osx machine.


Cheers,

Jianxin


#
Jian-Xin Zhu, Ph.D
Theoretical Division, MS B262
Los Alamos National Laboratory
Los Alamos, New Mexico 87545
Phone: (505) 667 2363 (T-4);
(505) 667 6602 (CINT)
Fax: (505) 665 4063
Email (main): jx...@lanl.gov
Email (backup): physjx...@gmail.com
URL: http://theory.lanl.gov
#




On 7/1/14 5:34 AM, "Elias Assmann"  wrote:

>Dear wien2wannier Users!
>
>A new version of the package is available at
>d/wien2wannier/>.
>
>This is a minor update that fixes a few bugs, including one in
>Œwplot2xsf¹ that caused it to crash.
>
>-- 
>Elias Assmann (TU Wien)
>
>Wien2Wannier: maximally localized Wannier functions
>   from linearized augmented plane waves
>
>d/wien2wannier/> 
>
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>http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

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Re: [Wien] why the extremely small RMT occurs in the unit cell?

2014-09-23 Thread Bing Zhou

Dear Peter,
Many thanks!
Best wishes,
Bing


On Tue, 9/23/14, Peter Blaha  wrote:

 Subject: Re: [Wien] why the extremely small RMT occurs in the unit cell?
 To: "A Mailing list for WIEN2k users" 
 Received: Tuesday, September 23, 2014, 1:42 PM
 
 This is a rhombohedral
 structure !!! The most common problems are:
 
 For Lattice parameters you
 need to specify the   HEXAGONAL a,a,c
      atomic coordinates you need to
 put them in   RHOMBOHEDRAL coordinates
 
 You won't find this
 information in a "single exp. paper", because
 nobody mixes
 the information like that. Read
 the UG how to convert from H to R coordinates.
 
 Just count the number of atoms
 in your cell. For instance I see
 6 Zn
 atoms
 6 Cl atoms, ... so this can hardly
 make Zn"3" B7O13 Cl"1"
 and similar for B and O
 
 Am
 22.09.2014 18:17, schrieb Bing Zhou:
 >
 Dear all,
 > I am puzzled by the extremely
 small RMT in the following unit cell, did I do something
 wrong?  could you please check the case.struct and help me
 out?
 > Thanks!
 >
 Bing
 >
 > Mi et al,
 Zn3B7O13Cl
 >
 R   LATTICE,NONEQUIV.ATOMS: 10161_R3c
 > MODE OF CALC=RELA unit=bohr
 >   16.133071 16.133071 39.624719
 90.00 90.00120.00
 > ATOM 
 -1: X=0.14634999 Y=0.29415000 Z=0.3270
 >            MULT= 6         
 ISPLIT= 8
 > ATOM  -1:X= 0.29415000
 Y=0.3270 Z=0.14634999
 > ATOM  -1:X=
 0.64634999 Y=0.8270 Z=0.79415000
 >
 ATOM  -1:X= 0.3270 Y=0.14634999 Z=0.29415000
 > ATOM  -1:X= 0.8270 Y=0.79415000
 Z=0.64634999
 > ATOM  -1:X= 0.79415000
 Y=0.64634999 Z=0.8270
 > Zn     
    NPT=  781  R0=0.5000 RMT=   
 1.3400   Z: 30.0
 > LOCAL ROT
 MATRIX:    1.000 0.000 0.000
 >                   
    0.000 1.000 0.000
 >                   
    0.000 0.000 1.000
 > ATOM  -2: X=0. Y=0.
 Z=0.2667
 >            MULT= 6 
         ISPLIT= 8
 > ATOM  -2:X=
 0. Y=0.2667 Z=0.
 >
 ATOM  -2:X= 0.5000 Y=0.7667 Z=0.5000
 > ATOM  -2:X= 0.2667 Y=0.
 Z=0.
 > ATOM  -2:X= 0.7667
 Y=0.5000 Z=0.5000
 > ATOM  -2:X=
 0.5000 Y=0.5000 Z=0.7667
 >
 Cl         NPT=  781  R0=0.0001 RMT= 
   1.2200   Z: 17.0
 > LOCAL
 ROT MATRIX:    1.000 0.000 0.000
 >                   
    0.000 1.000 0.000
 >                   
    0.000 0.000 1.000
 > ATOM  -3: X=0.16450001 Y=0.8347
 Z=0.0831
 >            MULT= 6 
         ISPLIT= 8
 > ATOM  -3:X=
 0.8347 Y=0.0831 Z=0.16450001
 >
 ATOM  -3:X= 0.66450001 Y=0.5831 Z=0.3347
 > ATOM  -3:X= 0.0831 Y=0.16450001
 Z=0.8347
 > ATOM  -3:X= 0.5831
 Y=0.3347 Z=0.66450001
 > ATOM  -3:X=
 0.3347 Y=0.66450001 Z=0.5831
 >
 B          NPT=  781  R0=0.0001 RMT=   
 0.3700   Z:  5.0
 > LOCAL ROT
 MATRIX:    1.000 0.000 0.000
 >                   
    0.000 1.000 0.000
 >                   
    0.000 0.000 1.000
 > ATOM  -4: X=0.10220001 Y=0.8975
 Z=0.9712
 >            MULT= 6 
         ISPLIT= 8
 > ATOM  -4:X=
 0.8975 Y=0.9712 Z=0.10220001
 >
 ATOM  -4:X= 0.60220001 Y=0.4712 Z=0.3975
 > ATOM  -4:X= 0.9712 Y=0.10220001
 Z=0.8975
 > ATOM  -4:X= 0.4712
 Y=0.3975 Z=0.60220001
 > ATOM  -4:X=
 0.3975 Y=0.60220001 Z=0.4712
 >
 B          NPT=  781  R0=0.0001 RMT=   
 0.3700   Z:  5.0
 > LOCAL ROT
 MATRIX:    1.000 0.000 0.000
 >                   
    0.000 1.000 0.000
 >                   
    0.000 0.000 1.000
 > ATOM  -5: X=0. Y=0.
 Z=0.1017
 >            MULT= 6 
         ISPLIT= 8
 > ATOM  -5:X=
 0. Y=0.1017 Z=0.
 >
 ATOM  -5:X= 0.5000 Y=0.6017 Z=0.5000
 > ATOM  -5:X= 0.1017 Y=0.
 Z=0.
 > ATOM  -5:X= 0.6017
 Y=0.5000 Z=0.5000
 > ATOM  -5:X=
 0.5000 Y=0.5000 Z=0.6017
 >
 B          NPT=  781  R0=0.0001 RMT=   
 0.3700   Z:  5.0
 > LOCAL ROT
 MATRIX:    1.000 0.000 0.000
 >                   
    0.000 1.000 0.000
 >                   
    0.000 0.000 1.000
 > ATOM  -6: X=0. Y=0.
 Z=0.9891
 >            MULT= 6 
         ISPLIT= 8
 > ATOM  -6:X=
 0. Y=0.9891 Z=0.
 >
 ATOM  -6:X= 0.5000 Y=0.4891 Z=0.5000
 > ATOM  -6:X= 0.9891 Y=0.
 Z=0.
 > ATOM  -6:X= 0.4891
 Y=0.5000 Z=0.5000
 > ATOM  -6:X=
 0.5000 Y=0.5000 Z=0.4891
 >
 O          NPT=  781  R0=0.0001 RMT=   
 0.0900   Z:  8.0
 > LOCAL ROT
 MATRIX:    1.000 0.000 0.000
 >                   
    0.000 1.000 0.000
 >                   
    0.000 0.000 1.000
 > ATOM  -7: X=0.8396 Y=0.9997
 Z=0.1050
 >            MULT= 6 
         ISPLIT= 8
 > ATOM  -7:X=
 0.9997 Y=0.1050 Z=0.8396
 >
 ATOM  -7:X= 0.3396 Y=0.6050 Z=0.4997

[Wien] the current integration for NMR calculation failed

2014-09-23 Thread Bing Zhou

Dear all,
The current integration for NMR calculation of boric acid kept failed with the 
following information, how can I fix it? 
Thank you in advance!
Bing

 EXECUTING: /global/software/wien2k-13-2/bin/nmrc -case boric-acid -mode 
current-green -scratch /scratch/   -noco

*** glibc detected *** /global/software/wien2k-13-2/bin/nmrc: realloc(): 
invalid pointer: 0x0124e7b0 ***
=== Backtrace: =
/lib64/libc.so.6[0x36e9076166]
/lib64/libc.so.6(realloc+0x2e2)[0x36e907bfd2]
/global/software/wien2k-13-2/bin/nmrc[0x4d3406]
/global/software/wien2k-13-2/bin/nmrc[0x4ad6ff]
/global/software/wien2k-13-2/bin/nmrc[0x4c5bc4]
/global/software/wien2k-13-2/bin/nmrc[0x42ae0a]
/global/software/wien2k-13-2/bin/nmrc[0x446625]
/global/software/wien2k-13-2/bin/nmrc[0x40ff92]
/global/software/wien2k-13-2/bin/nmrc[0x402cac]
/lib64/libc.so.6(__libc_start_main+0xfd)[0x36e901ed1d]
/global/software/wien2k-13-2/bin/nmrc[0x402ba9]
=== Memory map: 
0040-005ae000 r-xp  00:15 33556202   
/global/software/wien2k-13-2/bin/nmrc
007ae000-007c7000 rw-p 001ae000 00:15 33556202   
/global/software/wien2k-13-2/bin/nmrc
007c7000-007fe000 rw-p  00:00 0
01204000-01268000 rw-p  00:00 0  [heap]
36e880-36e882 r-xp  08:03 523695 
/lib64/ld-2.12.so
36e8a1f000-36e8a2 r--p 0001f000 08:03 523695 
/lib64/ld-2.12.so
36e8a2-36e8a21000 rw-p 0002 08:03 523695 
/lib64/ld-2.12.so
36e8a21000-36e8a22000 rw-p  00:00 0
36e8c0-36e8c83000 r-xp  08:03 523713 
/lib64/libm-2.12.so
36e8c83000-36e8e82000 ---p 00083000 08:03 523713 
/lib64/libm-2.12.so
36e8e82000-36e8e83000 r--p 00082000 08:03 523713 
/lib64/libm-2.12.so
36e8e83000-36e8e84000 rw-p 00083000 08:03 523713 
/lib64/libm-2.12.so
36e900-36e918b000 r-xp  08:03 523696 
/lib64/libc-2.12.so
36e918b000-36e938a000 ---p 0018b000 08:03 523696 
/lib64/libc-2.12.so
36e938a000-36e938e000 r--p 0018a000 08:03 523696 
/lib64/libc-2.12.so
36e938e000-36e938f000 rw-p 0018e000 08:03 523696 
/lib64/libc-2.12.so
36e938f000-36e9394000 rw-p  00:00 0
36e940-36e9402000 r-xp  08:03 523702 
/lib64/libdl-2.12.so
36e9402000-36e9602000 ---p 2000 08:03 523702 
/lib64/libdl-2.12.so
36e9602000-36e9603000 r--p 2000 08:03 523702 
/lib64/libdl-2.12.so
36e9603000-36e9604000 rw-p 3000 08:03 523702 
/lib64/libdl-2.12.so
36e980-36e9817000 r-xp  08:03 523697 
/lib64/libpthread-2.12.so
36e9817000-36e9a17000 ---p 00017000 08:03 523697 
/lib64/libpthread-2.12.so
36e9a17000-36e9a18000 r--p 00017000 08:03 523697 
/lib64/libpthread-2.12.so
36e9a18000-36e9a19000 rw-p 00018000 08:03 523697 
/lib64/libpthread-2.12.so
36e9a19000-36e9a1d000 rw-p  00:00 0
36ea80-36ea816000 r-xp  08:03 523726 
/lib64/libgcc_s-4.4.7-20120601.so.1
36ea816000-36eaa15000 ---p 00016000 08:03 523726 
/lib64/libgcc_s-4.4.7-20120601.so.1
36eaa15000-36eaa16000 rw-p 00015000 08:03 523726 
/lib64/libgcc_s-4.4.7-20120601.so.1
2b1aaeb9f000-2b1aaeba1000 rw-p  00:00 0
2b1aaeba1000-2b1aaed36000 r-xp  00:15 23068700   
/global/software/fftw-3.3.3-intel12-mpi/lib/libfftw3.so.3.3.2
2b1aaed36000-2b1aaef36000 ---p 00195000 00:15 23068700   
/global/software/fftw-3.3.3-intel12-mpi/lib/libfftw3.so.3.3.2
2b1aaef36000-2b1aaef42000 rw-p 00195000 00:15 23068700   
/global/software/fftw-3.3.3-intel12-mpi/lib/libfftw3.so.3.3.2
2b1aaef42000-2b1aaf514000 r-xp  00:15 20979783   
/global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_intel_lp64.so
2b1aaf514000-2b1aaf714000 ---p 005d2000 00:15 20979783   
/global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_intel_lp64.so
2b1aaf714000-2b1aaf723000 rw-p 005d2000 00:15 20979783   
/global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_intel_lp64.so
2b1aaf723000-2b1aaf728000 rw-p  00:00 0
2b1aaf728000-2b1ab044c000 r-xp  00:15 20979787   
/global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_intel_thread.so
2b1ab044c000-2b1ab064c000 ---p 00d24000 00:15 20979787   
/global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_intel_thread.so
2b1ab064c000-2b1ab07a4000 rw-p 00d24000 00:15 20979787

Re: [Wien] the current integration for NMR calculation failed

2014-09-23 Thread Robert Laskowski

Hi,

it says it is crashing in mode current. It is hard to say anything, I would 
check memory consumption, what is in output_current_??,
eventually recompile with -check and run again.

regards

Robert



On 23 September 2014 PM 5:05:10 Bing Zhou wrote:
> Dear all,
> The current integration for NMR calculation of boric acid kept failed with 
> the following information, how can I fix it?
> Thank you in advance!
> Bing
>
>  EXECUTING: /global/software/wien2k-13-2/bin/nmrc -case boric-acid -mode 
> current-green -scratch /scratch/   -noco
>
> *** glibc detected *** /global/software/wien2k-13-2/bin/nmrc: realloc(): 
> invalid pointer: 0x0124e7b0 ***
> === Backtrace: =
> /lib64/libc.so.6[0x36e9076166]
> /lib64/libc.so.6(realloc+0x2e2)[0x36e907bfd2]
> /global/software/wien2k-13-2/bin/nmrc[0x4d3406]
> /global/software/wien2k-13-2/bin/nmrc[0x4ad6ff]
> /global/software/wien2k-13-2/bin/nmrc[0x4c5bc4]
> /global/software/wien2k-13-2/bin/nmrc[0x42ae0a]
> /global/software/wien2k-13-2/bin/nmrc[0x446625]
> /global/software/wien2k-13-2/bin/nmrc[0x40ff92]
> /global/software/wien2k-13-2/bin/nmrc[0x402cac]
> /lib64/libc.so.6(__libc_start_main+0xfd)[0x36e901ed1d]
> /global/software/wien2k-13-2/bin/nmrc[0x402ba9]
> === Memory map: 
> 0040-005ae000 r-xp  00:15 33556202   
> /global/software/wien2k-13-2/bin/nmrc
> 007ae000-007c7000 rw-p 001ae000 00:15 33556202   
> /global/software/wien2k-13-2/bin/nmrc
> 007c7000-007fe000 rw-p  00:00 0
> 01204000-01268000 rw-p  00:00 0  
> [heap]
> 36e880-36e882 r-xp  08:03 523695 
> /lib64/ld-2.12.so
> 36e8a1f000-36e8a2 r--p 0001f000 08:03 523695 
> /lib64/ld-2.12.so
> 36e8a2-36e8a21000 rw-p 0002 08:03 523695 
> /lib64/ld-2.12.so
> 36e8a21000-36e8a22000 rw-p  00:00 0
> 36e8c0-36e8c83000 r-xp  08:03 523713 
> /lib64/libm-2.12.so
> 36e8c83000-36e8e82000 ---p 00083000 08:03 523713 
> /lib64/libm-2.12.so
> 36e8e82000-36e8e83000 r--p 00082000 08:03 523713 
> /lib64/libm-2.12.so
> 36e8e83000-36e8e84000 rw-p 00083000 08:03 523713 
> /lib64/libm-2.12.so
> 36e900-36e918b000 r-xp  08:03 523696 
> /lib64/libc-2.12.so
> 36e918b000-36e938a000 ---p 0018b000 08:03 523696 
> /lib64/libc-2.12.so
> 36e938a000-36e938e000 r--p 0018a000 08:03 523696 
> /lib64/libc-2.12.so
> 36e938e000-36e938f000 rw-p 0018e000 08:03 523696 
> /lib64/libc-2.12.so
> 36e938f000-36e9394000 rw-p  00:00 0
> 36e940-36e9402000 r-xp  08:03 523702 
> /lib64/libdl-2.12.so
> 36e9402000-36e9602000 ---p 2000 08:03 523702 
> /lib64/libdl-2.12.so
> 36e9602000-36e9603000 r--p 2000 08:03 523702 
> /lib64/libdl-2.12.so
> 36e9603000-36e9604000 rw-p 3000 08:03 523702 
> /lib64/libdl-2.12.so
> 36e980-36e9817000 r-xp  08:03 523697 
> /lib64/libpthread-2.12.so
> 36e9817000-36e9a17000 ---p 00017000 08:03 523697 
> /lib64/libpthread-2.12.so
> 36e9a17000-36e9a18000 r--p 00017000 08:03 523697 
> /lib64/libpthread-2.12.so
> 36e9a18000-36e9a19000 rw-p 00018000 08:03 523697 
> /lib64/libpthread-2.12.so
> 36e9a19000-36e9a1d000 rw-p  00:00 0
> 36ea80-36ea816000 r-xp  08:03 523726 
> /lib64/libgcc_s-4.4.7-20120601.so.1
> 36ea816000-36eaa15000 ---p 00016000 08:03 523726 
> /lib64/libgcc_s-4.4.7-20120601.so.1
> 36eaa15000-36eaa16000 rw-p 00015000 08:03 523726 
> /lib64/libgcc_s-4.4.7-20120601.so.1
> 2b1aaeb9f000-2b1aaeba1000 rw-p  00:00 0
> 2b1aaeba1000-2b1aaed36000 r-xp  00:15 23068700   
> /global/software/fftw-3.3.3-intel12-mpi/lib/libfftw3.so.3.3.2
> 2b1aaed36000-2b1aaef36000 ---p 00195000 00:15 23068700   
> /global/software/fftw-3.3.3-intel12-mpi/lib/libfftw3.so.3.3.2
> 2b1aaef36000-2b1aaef42000 rw-p 00195000 00:15 23068700   
> /global/software/fftw-3.3.3-intel12-mpi/lib/libfftw3.so.3.3.2
> 2b1aaef42000-2b1aaf514000 r-xp  00:15 20979783   
> /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_intel_lp64.so
> 2b1aaf514000-2b1aaf714000 ---p 005d2000 00:15 20979783   
> /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_intel_lp64.so
> 2b1aaf714000-2b1aaf723000 rw-p 005d2000 00:15 20979783   
> /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_intel_lp64.so
> 2b1aaf7230

Re: [Wien] wien2wannier with wien2k.14.1

2014-09-23 Thread Zhu, Jianxin

All, 

Sorry for disturbing you this afternoon.

After a few more times of struggling, I pinned down the root cause to be
with the setting of xterm under x11.
With the correction, the problem disappears. Of course, we still need to

setenv LANG en_US.UTF-8


on the linux cluster if the UTF-8 is not set as default, if we remotely
log onto it.

Cheers, 

Jianxin 




On 9/23/14 12:22 PM, "Zhu, Jianxin"  wrote:

>Hi Elias, 
>
>As you suggested earlier, I pulled this issue to the mailing list.
>
>After I downloaded wien2k.14.1 integrated with wien2wannier, even before
>compilation/installation, I noticed many strange characters displayed
>inside the wien2wannier90 script files, for example, near the end of
>init_w2w_lapw
>
>OPTIONS:
>-b  ->  batch mode (do not ask questions)
>-numk   ->  number of k-points (default: 100; can also use â~@~\Nx Ny
>Nzâ~@~])
>-emin,-emax ->  select bands by energy (needs â~@~Xoutput1â~@~Y file;
>careful!)
>-all X Y->  synonym for â~@~X-emin X -emax Yâ~@~Y
>-bands I J  ->  select bands directly (more robust)
>-proj   ->  specification of initial projections (â~@~\Amnâ~@~])
>-w90->  Wannier90 options to set
>
>â~@~XOPTIONSâ~@~Y  are only  operative  in batch  mode,  except
>â~@~X-w90â~@~Y,  which
>accepts as arguments  key-value pairs to be put  into â~@~Xcase.winâ~@~Y.
>The
>sp/so  switches  are  usually  unnecessary  (detected  automatically).
>theend
>
>exit 0
>
>
>
>I did some file type check (with the suggestion of Matt Jones at Univ.
>Buffalo) ---
>
>/wien2k.14.1] jxzhu% file --mime init_lapw
>init_lapw: text/x-shellscript; charset=us-ascii
>
>
>/wien2k.14.1] jxzhu% file --mime init_w2w_lapw
>init_w2w_lapw: text/x-shellscript; charset=utf-8
>
>
>
>It looks the charset used for wien2wannier90 scripts is different than the
>rest of wien2k scripts.
>
>As such, I manually set
>
>setenv LANG en_US.UTF-8
>
>in the login shell script file. Then I see the following ---
>
>OPTIONS:
>-b  ->  batch mode (do not ask questions)
>-numk   ->  number of k-points (default: 100; can also use âNx Ny Nzâ
>file; careful!)
>-all X Y->  synonym for â
>-bands I J  ->  select bands directly (more robust)
>-proj   ->  specification of initial projections (âAmnâ  are only
>operative  in batch  mode,  except â,  which
>accepts as arguments  key-value pairs to be put  into â.  The
>sp/so  switches  are  usually  unnecessary  (detected  automatically).
>theend
>
>exit 0
>
>
>
>With the manual setting of UTF-8, I still see characters like hat{a} and
>the item like -w90 is missing in the display.
>As such, I am not sure what I get in whatever way is correct.
>
>
>I tested this issue on my Mac OSX machine, but also saw the strange
>characters on my linux cluster.
>
>
>Kevin, I appreciate if you can help me check this on your mac osx machine.
>
>
>Cheers,
>
>Jianxin
>
>
>
>
>On 7/1/14 5:34 AM, "Elias Assmann"  wrote:
>
>>Dear wien2wannier Users!
>>
>>A new version of the package is available at
>>>a
>>d/wien2wannier/>.
>>
>>This is a minor update that fixes a few bugs, including one in
>>Œwplot2xsf¹ that caused it to crash.
>>
>>-- 
>>Elias Assmann (TU Wien)
>>
>>Wien2Wannier: maximally localized Wannier functions
>>   from linearized augmented plane waves
>>
>>>a
>>d/wien2wannier/> 
>>
>>___
>>Wien mailing list
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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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>SEARCH the MAILING-LIST at:
>http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

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