Re: [Wien] gather_energy.pl related issue

[Gavin Abo]

The script gather_energy.pl is coded to combine parallel files with 
numbers from 1-9 and from 10-99.


The "cat: mbj3.energy_??: No such file or directory" error is because it 
cannot find a parallel file with a two digit number like mbj3.energy_10.


You only have parallel files with numbers from 1-2 (i.e., mbj3.energy_1  
and mbj3.energy_2).  So you can just ignore the error.


If mbj3.energy is empty before that is fine.  However, it is not fine if 
mbj3.energy is empty after running gather_energy.pl.  It should combine 
a non-empty mbj3.energy_1 and mbj3.energy_2 into a non-empty mbj3.energy.


On 5/20/2016 10:31 PM, Dr. K. C. Bhamu wrote:

Dear Users/Gavin

I copied gather_energy.pl  into PWD and did 
chmod +x gather_energy.pl.Then I followed


[bhamu@physics mbj3]$ gather_energy.pl  mbj3
cat: mbj3.energy_??: No such file or directory
[bhamu@physics mbj3]$

I have the following energy files:
mbj3.energy  mbj3.energy_1mbj3.energy_2 mbj3.energydn
mbj3.energydn_1  mbj3.energydn_2. Where mbj3.energy and mbj3.energydn 
are empty files.

I am running for non spin polarise and non magnetic case.

Its two CPU based cluster and job was ran on head node.
What may be source of error?


Kind regards

Bhamu
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Re: [Wien] DOS plots for fixed spin moment LDA+U calculations

[Laurence Marks]

I believe the problem here is that you have misunderstood the role of fixed
spin moment calculations.

In some cases there may be more than one fixed-point for a spin polarized
calculator, i.e. two or more local minima with different spins. It can be
useful to try and force a particular spin state, for instance to see if it
is stable. The FSM code does this by controlling the relative number of
up/dn electrons. For instance, with -m 8 there are always 8 more electrons
in the up levels than the down, the Fermi level is not the same for the
up/dn states.

The FSM code only gets you close to a possible spin state, it does not
yield a true fixed point. After doing the FSM calculation in all cases I
can think of you need to remove the case.broyd* files and use runsp again.
It may stabilize to a moment of 8, or it may not. You can't tell the
electrons what to do!

If you want to look at what the FSM calculation did, ignoring that it is
not representative of anything, you have to do some tricks. Depending upon
the current state of your directory you may have files case.in2up,
case.in2dn and case.in2_fsm. The last one has the right number of valence
electrons, similar to when you had when you did a straight runsp (and saved
the results I hope). The in2up file will have 8 more, and in2dn 8 less. You
will need to look at the csh script runfsm and see what it actually does
for a normal lapw2, and then adapt this by hand adding -qtl. (I don't have
the script handy.) I do not think there is a simple script in Wien2k to do
this.

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
Co-Editor, Acta Cryst A

On May 20, 2016 22:46, "saurabh singh"  wrote:

> Dear All users,
>
> Hope many people have faced similar problem in fixed spin moment DOS
> calculations
> I found problem in calculating DOS in fixed spin moment calculation. The
> similar question asked long before
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00449.html
>  but there is no answer given for that.
> In our case I do the LDA+U calculation I do follow the following step
> before calculating DOS
> 1. init_lapw
> 2.runsp_lapw  -cc 0.0001
> 3. runsp_lapw -orb -cc 0.0001
> 4. runfsm_lapw -orb -m 8 -cc 0.0001
>
> I get total spin magnetic moment in unit cell 8.0001 μB.  I do follow the
> instruction of user manual where it is recommended that one should run x
> lapw1 -orb -up before calculating the DOS. So i did it then i executed
> following command
> x lapw2 -qtl -up
> configure_init_lapw
> x tetra -up
>
> the above three command with dn. I calculated total DOS in present case.
> The problem I faced that
>
> 1. As per the manual "only case.vectordn is ok, but case.vectorup is NOT
> the proper up-spin vector and MUST NOT be used for the calculations of QTLs
> (and DOS). It must be regenerated by x lapw1 -up ". Its ok then why if I
> calculate first the dos for dn spin and then follow the required correction
> of case.vectorup by running the x lapw1 -up command it gives two different
> fermi level in qtlup and qtldn file. This is done by the following steps :
> After SCF convergence
> x lapw2 -qtl -dn
> configure_init_lapw
> x tetra -dn
> x lapw1 -orb -up
> x lapw2 -qtl -up
> x tetra -up
>
> I also integrated DOS (case.dosevup/dn) for up and dn spin and found the
> difference in the integrated value at Fermi level (0 eV) is  nearly 3.07.
> If the above steps is right it should be nearly 8
> 2. If I follow the following steps
> x lapw1 -orb -up
> x lapw2 -qtl -up
> configure_init_lapw
> x tetra -up
> x lapw2 -qtl -dn
> x tetra -dn
>
> Then I got same Fermi level in both the qtlup and qtldn file. But again
> the difference at  Fermi level (i.e. 0 eV) in integrated value of up and
> down spin DOS is nearly 6.13, where as it should be nearly 8.
>
> I do not understand why this is happening. Can any one give the proper
> steps of finding the DOS for the fixed spin moment calculation. Where I am
> doing the mistakes or which procedure followed by me is wrong. I will be
> very grateful to you.
>
>
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[Wien] gather_energy.pl related issue

[Dr. K. C. Bhamu]

Dear Users/Gavin

I copied gather_energy.pl into PWD and did chmod +x gather_energy.pl.Then I
followed

[bhamu@physics mbj3]$ gather_energy.pl mbj3
cat: mbj3.energy_??: No such file or directory
[bhamu@physics mbj3]$

I have the following energy files:
mbj3.energy  mbj3.energy_1mbj3.energy_2mbj3.energydn
mbj3.energydn_1  mbj3.energydn_2. Where mbj3.energy and mbj3.energydn are
empty files.
I am running for non spin polarise and non magnetic case.

Its two CPU based cluster and job was ran on head node.
What may be source of error?


Kind regards

Bhamu
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[Wien] DOS plots for fixed spin moment LDA+U calculations

[saurabh singh]

Dear All users,

Hope many people have faced similar problem in fixed spin moment DOS
calculations
I found problem in calculating DOS in fixed spin moment calculation. The
similar question asked long before
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00449.html
 but there is no answer given for that.
In our case I do the LDA+U calculation I do follow the following step
before calculating DOS
1. init_lapw
2.runsp_lapw  -cc 0.0001
3. runsp_lapw -orb -cc 0.0001
4. runfsm_lapw -orb -m 8 -cc 0.0001

I get total spin magnetic moment in unit cell 8.0001 μB.  I do follow the
instruction of user manual where it is recommended that one should run x
lapw1 -orb -up before calculating the DOS. So i did it then i executed
following command
x lapw2 -qtl -up
configure_init_lapw
x tetra -up

the above three command with dn. I calculated total DOS in present case.
The problem I faced that

1. As per the manual "only case.vectordn is ok, but case.vectorup is NOT
the proper up-spin vector and MUST NOT be used for the calculations of QTLs
(and DOS). It must be regenerated by x lapw1 -up ". Its ok then why if I
calculate first the dos for dn spin and then follow the required correction
of case.vectorup by running the x lapw1 -up command it gives two different
fermi level in qtlup and qtldn file. This is done by the following steps :
After SCF convergence
x lapw2 -qtl -dn
configure_init_lapw
x tetra -dn
x lapw1 -orb -up
x lapw2 -qtl -up
x tetra -up

I also integrated DOS (case.dosevup/dn) for up and dn spin and found the
difference in the integrated value at Fermi level (0 eV) is  nearly 3.07.
If the above steps is right it should be nearly 8
2. If I follow the following steps
x lapw1 -orb -up
x lapw2 -qtl -up
configure_init_lapw
x tetra -up
x lapw2 -qtl -dn
x tetra -dn

Then I got same Fermi level in both the qtlup and qtldn file. But again the
difference at  Fermi level (i.e. 0 eV) in integrated value of up and down
spin DOS is nearly 6.13, where as it should be nearly 8.

I do not understand why this is happening. Can any one give the proper
steps of finding the DOS for the fixed spin moment calculation. Where I am
doing the mistakes or which procedure followed by me is wrong. I will be
very grateful to you.
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Re: [Wien] fold2Bloch installation problem.

[Oleg Rubel]

I was able to reproduce the error, which apparently comes from the fact that 
the energy range (ERANGE variable) does not capture the data. The Fermi energy 
should also be adjusted to the actual value in the calculation. Couple of other 
things should be taken care of in the ubs_dots.m, such as ‘G’ variable. There 
is no way to get it universal for all calculations, so it is the responsibility 
of the user to set up %% Init. parameters section. The tutorial is now modified 
to strengthen those points.

Thank you for bringing this up
Oleg

> On May 20, 2016, at 08:23, Gavin Abo  wrote:
> 
> No, as shown in Tutorial 1 [1,2], case.vector, case.struct, and case.klist 
> are provided from the SCF calculation, where case.klist was created when it 
> was renamed from case.klist_band.  That is what the following commands in the 
> tutorial do (starting in the case directory):
> 
> mkdir f2b
> cp case.vector case.struct case.klist_band f2b
> cd f2b
> mv case.klist_band case.klist
> 
> Then, when you run fold2Bloch in the f2b directory (containing case.vector, 
> case.struct, and case.klist) using the command:
> 
> ~/fold2Bloch/fold2Bloch -c case.vector 1:2:3
> 
> you should see that it creates case.f2b for the final plotting with the .m 
> files.
> 
> Since ubs_dots.m looks like it will generate a different looking plot than 
> that of ubs.m, the older ubs.m file is needed from the github repository [ 
> https://github.com/rubel75/fold2Bloch/blob/821df9b0e0d76fa7b7e4f0e5846001f7fb3df57f/Utils/ubs.m
>  ] in order to reproduce the plot shown in Tutorial 1.
> 
> Notice that .unfolded in the tutorial [1] should be changed to .f2b.
> 
> [1] 
> https://github.com/rubel75/fold2Bloch/wiki/Tutorial-1:-Lattice-of-Hydrogen-atoms
> [2] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14284.html
> 
> On 5/20/2016 12:56 AM, Dr. Sanjeev Kumar Srivastava wrote:
>> Dear Gavin/Maciej/All
>> 
>> Thank you very much for the help and the suggestion.
>> 
>> I have now installed the 2014a version of MatLab (earlier I had a lower 
>> version), but still have the same problem with ubs_dots.m. However, the 
>> ubs.m file provided by Gavin worked absolutely well. I really don't 
>> understand why I am having the problem with the former!
>> 
>> Certainly, I shall be waiting for Maciej's code.
>> 
>> However, at this stage, I would like to know which file (apart from the 
>> .struct and .klist_band) from a previous SCF calculation I should import to 
>> the directory where I want to do the fold2Bloch? If I understand right, I 
>> need to provide a .unfolded file, and then fold2Bloch creates a .f2b file 
>> for the final plotting. But I don't find any .unfolded file in a Wien2K 
>> calculation!
>> 
>> Best regards
>> 
>> Sanjeev
>> 
>> 
>> Dr. Sanjeev Kumar Srivastava
>> Associate Professor
>> Department of Physics
>> Indian Institute of Technology Kharagpur
>> Kharagpur 721302
>> India
>> 
>> Ph.: 0091-3222-283854 (Office)
>>  0091-3222-283855 (Residence)
>> Mobile:  0091-9735444091
>> --
>> 
>> - Original Message -
>> From: "Maciej Polak" 
>> To: "A Mailing list for WIEN2k users" 
>> Sent: Thursday, May 19, 2016 6:12:26 PM
>> Subject: Re: [Wien] fold2Bloch installation problem.
>> 
>> Dear Sanjeev,
>> 
>> I looked through your ubs_dots.m file, and it looks fine. I never had
>> any problems with it, and I run it on two different versions of matlab
>> (2014a, 2012a (windows)). I copied your script and it works fine on both
>> versions as well. I tried making some common mistakes that you could
>> have made, but none gave me the errors you got. What version of matlab
>> are you running? Try one of those I mentioned, since they definitely
>> work. I'm sure one of your coworkers will have those versions, and for
>> this stage of unfolding you only need your unfolded file and the
>> ubs_dots.m, WIEN2k is no longer needed.
>> 
>> As for the klist_band file generator. I'm working on that intensively
>> and I believe it should be ready in a week or two. The stage it is at
>> now is definitely not user friendly but i'm working on that too. I will
>> let you know when its finished.
>> 
>> Best regards
>> 
>> Maciej Polak
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Re: [Wien] fold2Bloch installation problem.

[Gavin Abo]

No, as shown in Tutorial 1 [1,2], case.vector, case.struct, and 
case.klist are provided from the SCF calculation, where case.klist was 
created when it was renamed from case.klist_band.  That is what the 
following commands in the tutorial do (starting in the case directory):


mkdir f2b
cp case.vector case.struct case.klist_band f2b
cd f2b
mv case.klist_band case.klist

Then, when you run fold2Bloch in the f2b directory (containing 
case.vector, case.struct, and case.klist) using the command:


~/fold2Bloch/fold2Bloch -c case.vector 1:2:3

you should see that it creates case.f2b for the final plotting with the 
.m files.


Since ubs_dots.m looks like it will generate a different looking plot 
than that of ubs.m, the older ubs.m file is needed from the github 
repository [ 
https://github.com/rubel75/fold2Bloch/blob/821df9b0e0d76fa7b7e4f0e5846001f7fb3df57f/Utils/ubs.m 
] in order to reproduce the plot shown in Tutorial 1.


Notice that .unfolded in the tutorial [1] should be changed to .f2b.

[1] 
https://github.com/rubel75/fold2Bloch/wiki/Tutorial-1:-Lattice-of-Hydrogen-atoms
[2] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14284.html


On 5/20/2016 12:56 AM, Dr. Sanjeev Kumar Srivastava wrote:

Dear Gavin/Maciej/All

Thank you very much for the help and the suggestion.

I have now installed the 2014a version of MatLab (earlier I had a lower 
version), but still have the same problem with ubs_dots.m. However, the ubs.m 
file provided by Gavin worked absolutely well. I really don't understand why I 
am having the problem with the former!

Certainly, I shall be waiting for Maciej's code.

However, at this stage, I would like to know which file (apart from the .struct 
and .klist_band) from a previous SCF calculation I should import to the 
directory where I want to do the fold2Bloch? If I understand right, I need to 
provide a .unfolded file, and then fold2Bloch creates a .f2b file for the final 
plotting. But I don't find any .unfolded file in a Wien2K calculation!

Best regards

Sanjeev


Dr. Sanjeev Kumar Srivastava
Associate Professor
Department of Physics
Indian Institute of Technology Kharagpur
Kharagpur 721302
India

Ph.: 0091-3222-283854 (Office)
  0091-3222-283855 (Residence)
Mobile:  0091-9735444091
--

- Original Message -
From: "Maciej Polak" 
To: "A Mailing list for WIEN2k users" 
Sent: Thursday, May 19, 2016 6:12:26 PM
Subject: Re: [Wien] fold2Bloch installation problem.

Dear Sanjeev,

I looked through your ubs_dots.m file, and it looks fine. I never had
any problems with it, and I run it on two different versions of matlab
(2014a, 2012a (windows)). I copied your script and it works fine on both
versions as well. I tried making some common mistakes that you could
have made, but none gave me the errors you got. What version of matlab
are you running? Try one of those I mentioned, since they definitely
work. I'm sure one of your coworkers will have those versions, and for
this stage of unfolding you only need your unfolded file and the
ubs_dots.m, WIEN2k is no longer needed.

As for the klist_band file generator. I'm working on that intensively
and I believe it should be ready in a week or two. The stage it is at
now is definitely not user friendly but i'm working on that too. I will
let you know when its finished.

Best regards

Maciej Polak

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Re: [Wien] DFTD3 stop error

[tran]

Hi,

Thanks for the report.
Yes indeed the new version of DFTD3 (V3.1 Rev 1) does not create .EDISP
anymore. So, as suggested by Gavin, either uncomment these three lines
in dftd3.f (and recompile):

!  open(unit=1,file='.EDISP')
!  write(1,*) disp
!  close(1)

or, what will be done for the next WIEN2k release, add this line

grep "Edisp /kcal,au,eV:" $file.scfdftd3 | cut -c -43 | cut -c 31- > .EDISP

in x_lapw just before this part:

if (!(-e .EDISP)) then
   echo "Error in DFTD3: file .EDISP is not present" > dftd3.error
   exit(9)
else
   touch dftd3.error
endif

F. Tran


On Friday 2016-05-20 05:55, Gavin Abo wrote:


Date: Fri, 20 May 2016 05:55:14
From: Gavin Abo 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] DFTD3 stop error

Does your file dftd3.error contain:

Error in DFTD3: file .EDISP is not present

I'm not familiar with the versions of dftd3.  My guess is that the WIEN2k 14.2 
x_lapw script was coded to work with an older version of dftd3, where .EDISP 
was outputted by dftd3.


In the current one (V3.1 Rev 1) at

http://www.thch.uni-bonn.de/tc/index.php?section=downloads=getd3=english

it looks like .EDISP is no longer outputted, because code is commented out so 
that it does not write the .EDISP file as you can see in dftd3.f:


!  open(unit=1,file='.EDISP')
!  write(1,*) disp
!  close(1)

So a solution might be to remove the .EDISP code in x_lapw or uncomment the 
above three lines in dftd3.f.  However, it is best to confirm that with the 
developers of the dftd3 code.


On 5/19/2016 5:29 PM, Tristan de Boer wrote:

Hi,
I'm attempting to calculate the interlayer spacing of h-BN with and without 
DFT-D3 corrections as a proof of concept (to reproduce the example on page 
20 of F. Tran's presentation at the 22nd WIEN2k workshop). I'm using WIEN2k 
14.2, and the most recent version of DFTD3, both complied with ifort. If I 
run:

run_lapw -dftd3 -i 400 -ec 0.0001 -cc 0.001 -NI
I get in my dayfile:
start (Thu May 19 18:06:55 CDT 2016) with lapw0 (400/99 to go)

cycle 1 (Thu May 19 18:06:55 CDT 2016) (400/99 to go)

>   lapw0 (18:06:55) 1.605u 0.036s 0:01.65 98.7%0+0k 0+584io 0pf+0w
>   struct2poscar(18:06:57) 0.000u 0.002s 0:00.00 0.0% 0+0k 0+16io 
0pf+0w

>   dftd3(18:06:57) 0.000u 0.002s 0:00.00 0.0%0+0k 0+8io 0pf+0w

>   stop error
No .error files are generated. STDOUT also says
LAPW0 END
>  stop error
Running without the -dftd3 option gives no problems, as does x lapw0, x 
lapw1, x dftd3. I'm at a bit of a loss as to why this might be the case. 
Does anyone have any suggestions or things I could test to get to the bottom 
of this?

Regards,
Tristan

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Re: [Wien] Reg: Difference in the total energy with and without including spin-orbit coupling

[Peter Blaha]

Nobody can answer this. For cubic Li this is probably too much, for very 
heavy elements, this is too little.


In any case, it is well possible to have such an effect (but this is 
nothing "special", but well known and related to heavy elements).


Am 20.05.2016 um 09:24 schrieb Peram sreenivasa reddy:

Dear WIEN2k,

I am working on six cubic metallic systems. I did total energy
calculations with including spin-orbit coupling and without
including spin-orbit coupling. The energy difference between these
two type of calculations is 0.70188367 Ry, 0.83293372 Ry, 0.96565226
Ry, 0.8189581 Ry, 0.94934189 Ry and 1.07940931 Ry.

1. Is it correct to get this amount of energy difference?

2. Is it possible to get the given energy difference with and
without including spin-orbit coupling effect.

3. Please suggest any references where can get energy differece
around 1 Ry unit.


Thanking you.
--
/P.V.SREENIVASA REDDY/
/Research Scholar
Department of Physics/
/Indian Institute of Technology Hyderabad/



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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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[Wien] Reg: Difference in the total energy with and without including spin-orbit coupling

[Peram sreenivasa reddy]

>
> Dear WIEN2k,
>
> I am working on six cubic metallic systems. I did total energy
> calculations with including spin-orbit coupling and without including
> spin-orbit coupling. The energy difference between these two type of
> calculations is 0.70188367 Ry, 0.83293372 Ry, 0.96565226 Ry, 0.8189581 Ry,
> 0.94934189 Ry and 1.07940931 Ry.
>
> 1. Is it correct to get this amount of energy difference?
>
> 2. Is it possible to get the given energy difference with and without
> including spin-orbit coupling effect.
>
> 3. Please suggest any references where can get energy differece around 1
> Ry unit.
>
>
> Thanking you.
> --
> *P.V.SREENIVASA REDDY*
>
> *Research ScholarDepartment of Physics*
> *Indian Institute of Technology Hyderabad*
>
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Re: [Wien] fold2Bloch installation problem.

[Dr. Sanjeev Kumar Srivastava]

Dear Gavin/Maciej/All

Thank you very much for the help and the suggestion.

I have now installed the 2014a version of MatLab (earlier I had a lower 
version), but still have the same problem with ubs_dots.m. However, the ubs.m 
file provided by Gavin worked absolutely well. I really don't understand why I 
am having the problem with the former!

Certainly, I shall be waiting for Maciej's code.

However, at this stage, I would like to know which file (apart from the .struct 
and .klist_band) from a previous SCF calculation I should import to the 
directory where I want to do the fold2Bloch? If I understand right, I need to 
provide a .unfolded file, and then fold2Bloch creates a .f2b file for the final 
plotting. But I don't find any .unfolded file in a Wien2K calculation!

Best regards

Sanjeev


Dr. Sanjeev Kumar Srivastava
Associate Professor
Department of Physics
Indian Institute of Technology Kharagpur
Kharagpur 721302
India

Ph.: 0091-3222-283854 (Office)
 0091-3222-283855 (Residence)
Mobile:  0091-9735444091
--

- Original Message -
From: "Maciej Polak" 
To: "A Mailing list for WIEN2k users" 
Sent: Thursday, May 19, 2016 6:12:26 PM
Subject: Re: [Wien] fold2Bloch installation problem.

Dear Sanjeev,

I looked through your ubs_dots.m file, and it looks fine. I never had 
any problems with it, and I run it on two different versions of matlab 
(2014a, 2012a (windows)). I copied your script and it works fine on both 
versions as well. I tried making some common mistakes that you could 
have made, but none gave me the errors you got. What version of matlab 
are you running? Try one of those I mentioned, since they definitely 
work. I'm sure one of your coworkers will have those versions, and for 
this stage of unfolding you only need your unfolded file and the 
ubs_dots.m, WIEN2k is no longer needed.

As for the klist_band file generator. I'm working on that intensively 
and I believe it should be ready in a week or two. The stage it is at 
now is definitely not user friendly but i'm working on that too. I will 
let you know when its finished.

Best regards

Maciej Polak


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Re: [Wien] Question on terminology clarification in UG

[Peter Blaha]

The UG says:

A operations: does not change magnetization, kept
C operations: changes magnetization somehow, discarded
B operations: "inverts" magnetization. When originally inversion 
symmetry is present, this type is kept, otherwise also discarded.


Magnetization is defined as axial vector (see UG), so you have to check 
the behaviour of the "induced current loop" under the sym.op.


I cannot say at the moment for sure what that means for a particular 
(odd m) orbital momentum contribution, but guess what you are saying is 
correct.


On 05/19/2016 05:42 PM, Laurence Marks wrote:

When in the symmetso section of the user guide the term "reverse the
magnetisation" is used for a particular symmetry operation, does this
mean that this symmetry operation would reverse the orbital angular
moment for m odd for the user specified direction, and then the sense of
the magnetisation with spin-orbit coupling is reversed (if needed) in
order to preserve the symmetry?

--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu  ;
Corrosion in 4D: MURI4D.numis.northwestern.edu

Partner of the CFW 100% program for gender equity,
www.cfw.org/100-percent 
Co-Editor, Acta Cryst A


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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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