date:20160202

Re: [Wien] Need help; Can fold2Bloch unfold the band from K to K'?

2016-02-02 Thread Yongbeom Cho

I sent the figure to your e-mail that includes what I'm saying.

 

My structure is 2:2:2.

 

I can get the band structure from G to L or G to X.

I set the vector

 

(0 0 -1/2)

(0 0 0)

(0 0 1/2)

(1/2 1/2 0)

(-1/2 -1/2 0)

 

But, I can't get the band structure from W to L or W to X with fold2Bloch.

I set the vector

 

(1/4 1/2 3/4) W

(0 1/2 1/2) X

(-1/4 1/2 1/4) W

(0 0 0) G

(1/4 -1/2 -1/4) W

(-1/4 -1/2 -3/4) X

(1/4 1/2 3/4) W

(0 0 1/2) L

(0 0 -1/2) L

(0 -1/2 -1/2) X

(0 1/2 1/2) X

(0 0 1/2) L

 

When I try to unfold it, W to L and W to X band structure eliminated.

What is the problem?

 

 

 

Sincerely yours,

Yongbeom Cho

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Re: [Wien] (no subject)

2016-02-02 Thread Gavin Abo

Ok, thanks.  I will make that change to "write(21" in my WIEN2k code to 
be consistent with the next release.


Chibani, if it helps, attached is the new mixer.patch file. Please 
ignore the mixer.patch in my previous post, which had a mistake in it 
anyway.  You can follow the same steps in the previous post (below) to 
apply it.


On 2/2/2016 4:48 AM, Laurence Marks wrote:


The change that has been incorporated already in mixer.F for the next 
release is changing "write(22" to "write(21". This is KISS.


---
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-Gyorgi

On Feb 2, 2016 05:43, "Gavin Abo" > wrote:


Sorry, there is a mistake in my previous post.  The BACKSPACE(2)
should be BACKSPACE(22).

I was able to reproduce the error (with gfortran 4.8.4 on Ubuntu
14.04 LTS), and changing line 1015 in SRC_mixer/mixer.F

from

write(22,*)':WARNING: K-list has changed'

to

BACKSPACE(22)
write(22,*)':WARNING: K-list has changed'

resolved the error.  Though, I only tested it on the TiC volume
optimization example.  So if anyone wants to do further testing of
the fix with ifort and gfortran, I have attached mixer.patch. 
Just place it in SRC_mixer, and apply it while in that directory

with the terminal command:

patch -b mixer.F mixer.patch

Then, recompile with siteconfig (or do it manually: make; cp mixer
..).

The above patch will maintain writing of the "K-list has changed"
message to case.scf.

Alternatively, the suggested fix of instead changing line 1015 in
SRC_mixer/mixer.F from

write(22,*)':WARNING: K-list has changed'

to

write(21,*)':WARNING: K-list has changed'

also removed the error when I tried it, but it will write the
message to case.scfm instead of case.scf.

On 1/26/2016 9:56 AM, said chibani wrote:

I did "nt find  "" "write(22" statements by "write(21""   in
mixer.F please give a solution

2016-01-21 18:26 GMT+01:00 Peter Blaha
mailto:pbl...@theochem.tuwien.ac.at>>:

If the error is really caused by   gfortran  and not by an
"user-error", you can fix it by:

cd $WIENROOT/SRC_mixer/
edit mixer.F and replace two "write(22" statements by
"write(21". Then recompile:
make and
cp mixer ..

Peter Blaha

On 01/21/2016 12:49 PM, said chibani wrote:

So thank you but I don't understand this solution give me
simple ou easy
solution  if you have another compiler like ifort please
pass to me
because I have just gfortran it does not work

2016-01-21 7:42 GMT+01:00 Gavin Abo mailto:gs...@crimson.ua.edu>
>>:


I don't have a code fix.

However, my understanding from the information at the
following
links is that gfortan was updated to follow the
Fortran standard for
the EOF (end of file) marker starting with versions
greater than
about 4.5, such that the WIEN2k code has to be
adjusted so that it
does not generate that error message (which indicates
that it caught
an invalid EOF operation):

[1] https://gcc.gnu.org/bugzilla/show_bug.cgi?id=52860
[2] https://gcc.gnu.org/bugzilla/show_bug.cgi?id=59513
[3]

http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12287.html

It looks like the recommended solution given in the
discussions at
those links was to use a backspace statement in the
code. Whereas,
the less recommended solutions being to use a
different compiler
like ifort [1] or possibly trying the compiler
setting -std=legacy.

Code comments in gfortran.texi:

Some legacy codes rely on allowing @code{READ} or
@code{WRITE} after the
EOF file marker in order to find the end of a file.
GNU Fortran normally
rejects these codes with a run-time error message and
suggests the user
consider @code{BACKSPACE} or @code{REWIND} to
properly position
the file before the EOF marker.  As an extension, the
run-time error may
be disabled using -std=legacy. [

https://gcc.gnu.org/viewcvs/gcc/trunk/gcc/fortran/gfortran.texi?view=markup&pathrev=221575

Re: [Wien] (no subject)

2016-02-02 Thread Laurence Marks

The change that has been incorporated already in mixer.F for the next
release is changing "write(22" to "write(21". This is KISS.

---
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-Gyorgi
On Feb 2, 2016 05:43, "Gavin Abo"  wrote:

> Sorry, there is a mistake in my previous post.  The BACKSPACE(2) should be
> BACKSPACE(22).
>
> I was able to reproduce the error (with gfortran 4.8.4 on Ubuntu 14.04
> LTS), and changing line 1015 in SRC_mixer/mixer.F
>
> from
>
> write(22,*)':WARNING: K-list has changed'
>
> to
>
> BACKSPACE(22)
> write(22,*)':WARNING: K-list has changed'
>
> resolved the error.  Though, I only tested it on the TiC volume
> optimization example.  So if anyone wants to do further testing of the fix
> with ifort and gfortran, I have attached mixer.patch.  Just place it in
> SRC_mixer, and apply it while in that directory with the terminal command:
>
> patch -b mixer.F mixer.patch
>
> Then, recompile with siteconfig (or do it manually: make; cp mixer ..).
>
> The above patch will maintain writing of the "K-list has changed" message
> to case.scf.
>
> Alternatively, the suggested fix of instead changing line 1015 in
> SRC_mixer/mixer.F from
>
> write(22,*)':WARNING: K-list has changed'
>
> to
>
> write(21,*)':WARNING: K-list has changed'
>
> also removed the error when I tried it, but it will write the message to
> case.scfm instead of case.scf.
>
> On 1/26/2016 9:56 AM, said chibani wrote:
>
> I did "nt find  "" "write(22" statements by "write(21""   in mixer.F
> please give a solution
>
> 2016-01-21 18:26 GMT+01:00 Peter Blaha :
>
>> If the error is really caused by   gfortran  and not by an "user-error",
>> you can fix it by:
>>
>> cd $WIENROOT/SRC_mixer/
>> edit mixer.F and replace two "write(22" statements by "write(21".
>> Then recompile:
>> make and
>> cp mixer ..
>>
>> Peter Blaha
>>
>> On 01/21/2016 12:49 PM, said chibani wrote:
>>
>>> So thank you but I don't understand this solution give me simple ou easy
>>> solution  if you have another compiler like ifort please pass to me
>>> because I have just gfortran it does not work
>>>
>>> 2016-01-21 7:42 GMT+01:00 Gavin Abo < 
>>> gs...@crimson.ua.edu
>>> >:
>>>
>>>
>>> I don't have a code fix.
>>>
>>> However, my understanding from the information at the following
>>> links is that gfortan was updated to follow the Fortran standard for
>>> the EOF (end of file) marker starting with versions greater than
>>> about 4.5, such that the WIEN2k code has to be adjusted so that it
>>> does not generate that error message (which indicates that it caught
>>> an invalid EOF operation):
>>>
>>> [1] https://gcc.gnu.org/bugzilla/show_bug.cgi?id=52860
>>> [2] https://gcc.gnu.org/bugzilla/show_bug.cgi?id=59513
>>> [3]
>>>
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12287.html
>>>
>>> It looks like the recommended solution given in the discussions at
>>> those links was to use a backspace statement in the code. Whereas,
>>> the less recommended solutions being to use a different compiler
>>> like ifort [1] or possibly trying the compiler setting -std=legacy.
>>>
>>> Code comments in gfortran.texi:
>>>
>>> Some legacy codes rely on allowing @code{READ} or @code{WRITE} after
>>> the
>>> EOF file marker in order to find the end of a file. GNU Fortran
>>> normally
>>> rejects these codes with a run-time error message and suggests the
>>> user
>>> consider @code{BACKSPACE} or @code{REWIND} to properly position
>>> the file before the EOF marker.  As an extension, the run-time error
>>> may
>>> be disabled using -std=legacy. [
>>>
>>> https://gcc.gnu.org/viewcvs/gcc/trunk/gcc/fortran/gfortran.texi?view=markup&pathrev=221575
>>> ]
>>>
>>> So a backspace statement before the write on line 1015 in
>>> SRC_mixer/mixer.F (of WIEN2k 14.2)
>>>
>>> BACKSPACE(2)
>>> write(22,*)':WARNING: K-list has changed'
>>>
>>> or perhaps somewhere before/after one or both of the read statements
>>> (line 161 or 174 or 183) in SRC_mixer/scfana.f would probably fix
>>> the problem.
>>>
>>> On 1/20/2016 7:32 AM, said chibani wrote:
>>>
>>> thank you for the solution  but there is another problem
>>> when he optimize I lanch this point -10  -5  0  5  10  in
>>> example Tic
>>>   S.vns -> ./S_vol_-10.0_default.vns
>>> S.vnsup -> ./S_vol_-10.0_default.vnsup
>>> S.vnsdn -> ./S_vol_-10.0_default.vnsdn
>>> S.r2v -> ./S_vol_-10.0_default.r2v
>>> S.r2vdn -> ./S_vol_-10.0_default.r2vdn
>>>
>>> broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, vsp*,
>>> v

Re: [Wien] (no subject)

2016-02-02 Thread Gavin Abo

Sorry, there is a mistake in my previous post.  The BACKSPACE(2) should 
be BACKSPACE(22).


I was able to reproduce the error (with gfortran 4.8.4 on Ubuntu 14.04 
LTS), and changing line 1015 in SRC_mixer/mixer.F


from

write(22,*)':WARNING: K-list has changed'

to

BACKSPACE(22)
write(22,*)':WARNING: K-list has changed'

resolved the error.  Though, I only tested it on the TiC volume 
optimization example.  So if anyone wants to do further testing of the 
fix with ifort and gfortran, I have attached mixer.patch. Just place it 
in SRC_mixer, and apply it while in that directory with the terminal 
command:


patch -b mixer.F mixer.patch

Then, recompile with siteconfig (or do it manually: make; cp mixer ..).

The above patch will maintain writing of the "K-list has changed" 
message to case.scf.


Alternatively, the suggested fix of instead changing line 1015 in 
SRC_mixer/mixer.F from


write(22,*)':WARNING: K-list has changed'

to

write(21,*)':WARNING: K-list has changed'

also removed the error when I tried it, but it will write the message to 
case.scfm instead of case.scf.


On 1/26/2016 9:56 AM, said chibani wrote:
I did "nt find  "" "write(22" statements by "write(21""   in mixer.F 
please give a solution


2016-01-21 18:26 GMT+01:00 Peter Blaha >:


If the error is really caused by   gfortran  and not by an
"user-error", you can fix it by:

cd $WIENROOT/SRC_mixer/
edit mixer.F and replace two "write(22" statements by
"write(21". Then recompile:
make and
cp mixer ..

Peter Blaha

On 01/21/2016 12:49 PM, said chibani wrote:

So thank you but I don't understand this solution give me
simple ou easy
solution  if you have another compiler like ifort please pass
to me
because I have just gfortran it does not work

2016-01-21 7:42 GMT+01:00 Gavin Abo mailto:gs...@crimson.ua.edu>
>>:


I don't have a code fix.

However, my understanding from the information at the
following
links is that gfortan was updated to follow the Fortran
standard for
the EOF (end of file) marker starting with versions
greater than
about 4.5, such that the WIEN2k code has to be adjusted so
that it
does not generate that error message (which indicates that
it caught
an invalid EOF operation):

[1] https://gcc.gnu.org/bugzilla/show_bug.cgi?id=52860
[2] https://gcc.gnu.org/bugzilla/show_bug.cgi?id=59513
[3]

http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12287.html

It looks like the recommended solution given in the
discussions at
those links was to use a backspace statement in the code.
Whereas,
the less recommended solutions being to use a different
compiler
like ifort [1] or possibly trying the compiler setting
-std=legacy.

Code comments in gfortran.texi:

Some legacy codes rely on allowing @code{READ} or
@code{WRITE} after the
EOF file marker in order to find the end of a file. GNU
Fortran normally
rejects these codes with a run-time error message and
suggests the user
consider @code{BACKSPACE} or @code{REWIND} to properly
position
the file before the EOF marker.  As an extension, the
run-time error may
be disabled using -std=legacy. [

https://gcc.gnu.org/viewcvs/gcc/trunk/gcc/fortran/gfortran.texi?view=markup&pathrev=221575
]

So a backspace statement before the write on line 1015 in
SRC_mixer/mixer.F (of WIEN2k 14.2)

BACKSPACE(2)
write(22,*)':WARNING: K-list has changed'

or perhaps somewhere before/after one or both of the read
statements
(line 161 or 174 or 183) in SRC_mixer/scfana.f would
probably fix
the problem.

On 1/20/2016 7:32 AM, said chibani wrote:

thank you for the solution  but there is another problem
when he optimize I lanch this point -10  -5 0  5  10  in
example Tic
  S.vns -> ./S_vol_-10.0_default.vns
S.vnsup -> ./S_vol_-10.0_default.vnsup
S.vnsdn -> ./S_vol_-10.0_default.vnsdn
S.r2v -> ./S_vol_-10.0_default.r2v
S.r2vdn -> ./S_vol_-10.0_default.r2vdn

broyden files deleted, clm*, dmat*, vorb*, vresp*,
eece*, vsp*,
vns*, scf, struct and input files saved under
./S_vol_-10.0_default

running dstart in single mode
STOP DSTART ENDS
3.3u 0.0s 0:03.40 99.7% 0+0k 0+392io 0pf+

Re: [Wien] Need help; Can fold2Bloch unfold the band from K to K'?

Re: [Wien] (no subject)

Re: [Wien] (no subject)

Re: [Wien] (no subject)

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