Re: [Wien] (no subject)

[Gavin Abo]

There is "x qtl".  You can read about it in section 8.19 of the WIEN2k 
14.2 usersguide starting on page 167 [ 
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ].


For 4f orbitals, there is a general set or a cubic set [ 
http://winter.group.shef.ac.uk/orbitron/AOs/4f/index.html ].


In case.inq, you can select the one you want by setting:

l = 3 and QSPLIT = 2 for the general set

or

l = 3 and QSPLIT = 5 for the cubic set

On 5/6/2015 10:08 AM, sandeep wrote:

Dear all!

   I wanted to plot the density of states for 4f degenerate states 
similar to the eg and t2g states of d states. In wien2k the next 
successive state generally corresponds to the degenerate states of d, 
but could not make the same for f states. how to do that?


thanks in advance...

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Re: [Wien] trouble with generating rxesw file

[Tolhurst, Thomas]

That has fixed the problem. Thanks!

All the best,

Thomas

From: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] on behalf of Gavin Abo 
[gs...@crimson.ua.edu]
Sent: Tuesday, May 05, 2015 12:57 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] trouble with generating rxesw file

First, I suggest that you upgrade to WIEN2k 14.2, because some updates have 
been made to SRC_tetra [ http://www.wien2k.at/reg_user/updates/ , 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11178.html 
(patch to only WIEN2k 14.1?)].

Second, this might be due to a bug in SRC_tetra/ados.f.  I think the problem 
might be because dosold1(i,l) is used the first time without being initialized 
(line 85 of ados.f in WIEN2k 14.2).  However, dosold1(i,l) is not a problem 
after that (as it is set in line 86).

There seems to be a history behind the problem as described in the old post at:

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03526.html

It seems that "dosold1=0.0" was used outside the "if(rxes )" and "if(rxesw )" 
statements in the past.  This, however, caused a problem for the non-rxesw and 
non-rxes paths, such that "dosold1=0.0" was moved inside the "if(rxes )" 
statement.

However, it seems that the following line should have also been put after the 
allocate statement (on line 37 of ados.f in WIEN2k 14.2) in the "if(rxesw )" 
statement:

dosold1=0.0

On 5/4/2015 6:04 AM, Tolhurst, Thomas wrote:


Hello,


This is an elaboration on an unresolved problem with I am having with rxes 
calculations. I have asked about this a little bit in a previous post, but the 
problem has persisted. Any help that can be provided will be greatly 
appreciated.

I am running wien2k version 13.1. I am trying to obtain k-selective rxes 
spectra through the
series of commands:

x txspec (this is being done in place of x initxspec)
x tetra -rxesw 0.76 0.83
x tetra -rxes
x txspec
x lorentz

My case.inxs looks like this:

Title: Atom 1 L3 absorption spectrum
6   (atom)
1   (n core)
0   (l core)
0,0.5,0.5   (split, Int1, Int2)
-40,0.02,20  (EMIN,DE,EMAX)
EMIS (type of spectrum)
1.00(S)
0.001(gamma0)
1.50(W only for EMIS)
AUTO   (AUTO or MANually select Energy ranges for broadening)
  -16.71939
  -34.05984
  -34.11985

My case.int looks like this:

Autocreate Title: Atom 1 L3 absorption spectrum
 -2.4910127  0.0014700  1.9188713  0.000
2
63  l+1
01  tot

I am using the mBJ potential and after the scf calculation, I end up with Ef = 
0.4489051779 and Eg = 4.127 eV. I am using an un-shifted k-mesh. Following that 
I run lapw2 -qtl -p. I am trying to get rxes spectra by considering k-points 
only around the edge of the conduction band. For example using E1 = 0.76 and E2 
= 0.83.

I run into problems with the execution of tetra -rxesw E1 E2. Since this step 
fails, the rest
of the attempt to calculate the spectra fails. After running tetra -rxesw E1 E2 
the first entry
in the weighting file case.rxes will read NAN or be on the order of magnitude 
of 10^20, whereas all other entries seem to be on the order of 10^1 or less. 
For example, I tend to find something like this:

$ cat case.rxes
Energy 0.763 0.829 atom,column   6  3   0  0
 1 1 NaN NaN
 1 2  0.994939263910E-02  0.844427585602E+01
 1 3  0.835545267910E-02  0.724503898621E+01
 1 4  0.870894733816E-02  0.771706342697E+01
 1 5  0.780950719491E-02  0.698161888123E+01
 1 6  0.949013140053E-02  0.821397781372E+01
...

If I then run tetra -rxes my case.dos1eV file tends to have several (or even 
all) entries reading NAN in the second and third columns, or "  
-2.71202**   NaN" in  several rows. I have tried varying 
the parameters in case.int and there seems to be no effect. I have also tried 
varying E1 and E2 quite widely. It seem that for very large separations of E1 
and E2, for example when running:

x tetra -rxesw 0.5 1.5

I get a sensible case.rxes file, the beginning of which is:

Energy 0.500 1.500 atom,column   6  3   0  0
 1 1  0.100038540363E+01  0.302590393066E+03
 1 2  0.964178562164E+00  0.299021881104E+03
 1 3  0.941299080849E+00  0.295303039551E+03
 1 4  0.928038597107E+00  0.286147766113E+03
 1 5  0.940963864326E+00  0.297471984863E+03
 1 6  0.950316071510E+00  0.298051269531E+03
 1 7  0.450937390327E+00  0.141126739502E+03
 1 8  0.470923691988E+00  0.147648559570E+03
 1 9  0.474452346563E+00  0.148927307129E+03


and the rest of the calculation for the DOS and spectra proceeds without 
trouble. Having an energy window this large is not practical for me however. In 
order to compare with my experimental results I need to bring the upper energy 
li

Re: [Wien] Checking the effect of pressure on the bandstructure

[Fecher, Gerhard]

Hi Amit
You may calculate the single crystal elastic constants (sub-programs and 
scripts are available in Wien2k) to find out how the lattice parameters change 
under pressure.
If you apply pressure along some axis c, the remaining two axes a and b will 
also change, usually become larger, only in few cases they may shrink also with 
the pressure.
(Indeed, you can also check for changes in the lattice under shear or 
combinations of different mechanical stress)
Might be good to have some exprimental data of the material to check if the 
changes of the lattice under uniaxial pressure is correctly described.

If you have the new lattice parameters you can calculate the spaghetties as 
usual.

Temperature is bad, it will force occupation of phonons that cause an energy 
dissipation of the electrons.
This is , as far as I know, not implemented in Wien2k (maybe it is in some 
Greens function codes that allow for complex potentials with an imaginary part 
to simmulate the energy dissipation).
It will smear out the spaghettis.

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 amit ribak 
[amit.ri...@gmail.com]
Gesendet: Donnerstag, 7. Mai 2015 09:01
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Checking the effect of pressure on the bandstructure

​Hello,

I'm interested in checking the effect of pressure (uni-axial) on the band 
structure. I first calculated the band structure with and without spin-orbit 
interaction and was able to restore previous results.
Now, I want to see how the pressure affects the band structure. How can I 
incorporate this into Wien2k?

The c over a optimization is the way to do it or I simply need to change the 
lattice parameters of the initial structure?

Best regards,
Amit


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Re: [Wien] initial projections with spin-orbit coupling for wien2wannier?

[Xu Wenhu]

Dear Elias,

Thank you very much!
I have one more question about the projection part in 'case.win'.
There is the following block in 'case.win':
---
!!! Dummy `projections' block for guiding centers !!!
! guiding_centres = .true.
begin projections
  1:s
  1:s
...
end projections
---

Does it do any good or harm if I change the orbital labels 's' to,
say, 'dxy', 'dxz', 'dyz', to be consistent
with those in 'case.inwf'? I notice the comment line so I guess
perhaps this part is only for the 'guiding' purpose and
the orbital information is not used anyway?

Regards,
Wenhu

On Thu, May 7, 2015 at 8:52 AM, Elias Assmann  wrote:
> Dear Wenhu Xu,
>
> SOC is one of those areas that are less well explored with wien2wannier,
> so please take everything I say with a grain of salt.
>
> On 05/06/2015 07:34 PM, Xu Wenhu wrote:
>>
>> 1. Is it possible to mix spin-up and -dn components in the
>> 'case.inwf' file to have the Jeff=1/2 orbitals as the trial function?
>> I notice there are only LM components in 'case.inwf' and no options
>> for the spin sector.
>
>
> The A_mn and M_mn matrix elements are summed over spins before they are
> passed to Wannier90.  In this sense, yes, spin-up and -dn are mixed, though
> you cannot give a specific linear combination for your initial projections.
>
>> Should I also execute BOTH 'init_w2w -up'  and  'init_w2w -dn' for a
>> non-spin polarized calculation?
>
>
> No.  init_w2w should only be called once for a given directory, and the
> only thing that the -up/-dn options are used for in that script is
> findbands (i.e., figuring out which band numbers lie within a given
> energy interval).
>
> With SO, in any case, init_w2w should be run in “-so mode” (although the
> explicit -so switch should not be necessary, i.e. just run ‘init_w2w’);
> it will then look at case.outputso for the states (and normally find
> twice as many states as you would have for one spin).
>
>> 2. If not possible to mix spin-sectors in 'case.inwf', do I need to
>> repeat each LM projector  when using 'init_w2w' so there will be two
>> for each of them in 'case.inwf' and 'case.win'?
>
>
> Yes.  Since you have “twice as many states” you should also give twice as
> many initial projections.  Normally, they will just be repeated.
>
>
> --
> Elias Assmann
>
> Wien2Wannier: maximally localized Wannier functions
>   from linearized augmented plane waves
>
> 
>
> ___
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[Wien] Open position for a Professor in Theoretical Chemistry at TU Wien

[Peter Blaha]

Dear WIEN users, in particular senior scientists,

Since this position requires more or less knowledge of the German 
language, I switch to German:


An der Fakultät für Technische Chemie der Technischen Universität Wien 
ist am Institut für Materialchemie eine Professur für Theoretische 
Chemie, Schwerpunkt Theoretische Materialchemie, in einem unbefristeten 
vertraglichen Dienstverhältnis voraussichtlich ab 01.01.2016 zu 
besetzen. Mehr Information unter:


https://tiss.tuwien.ac.at/mbl/blatt_struktur/anzeigen/10202#p94

Please circulate this to anybody who might be interested.

Thanks
--

  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
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--
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Re: [Wien] irrep and sg 204

[Peter Blaha]

Hi,

I can confirm the problem.

I could also trace it down in the code of Clas Persson. However, when I 
fix it, it fails another internal test and stops.


However, if I then remove the stop, it runs through and even prints 
proper ?? irreps for each eigenvalue, so I tend to believe it is ok.


While I understand the first bug in the code (which I could fix) and I'm 
pretty sure that my fix is correct, so far I've not been able to fix the 
second problem (internal checking), since I do not understand how he 
calculates these JIJ arrays.


By neglecting this check, it looks ok though.

Please replace the 2 attached subroutines in SRC_irrep.

Regards

On 05/07/2015 11:51 AM, torsten weissbach wrote:

Dear Colleagues,

my question regards the Irrep program. I am interested in a
representation analysis at Gamma point for a symmorphic space group (no.
204). The point group is identified as Th, but then the program crashes
saying "trsym:cannot find class". The calculation is just PBE.

I use Wien2k 14.2 for this.

The crystal structure of CoSb3 (for cif2struct)

---cosb3.txt---

a
0 0 0
9.0385 9.0385 9.0385 90 90 90
'Im-3'
'Co'
0.2500 0.2500 0.2500
'Sb'
0. 0.1579 0.3354

---

Can you help me with that?

Best Regards,
Torsten

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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
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--
  SUBROUTINE CLASSE(FL,IZ,LKG,IKG,ILC,NROT,JIJ,RAN,RNAM,CNAM,GRPNAM,IAXC2)
  IMPLICIT DOUBLE PRECISION (A-H,O-Z)
  INCLUDE 'param.inc'
!
  LOGICAL  FL(FLMAX),FG1,FG2,FG3,FG4
  CHARACTER*6  RNAM(NSYM),CNAM(NSYM)
  CHARACTER*3  GRPNAM, PDX
  DIMENSIONAXXD(3)
  DIMENSIONLKG(NSYM),IAXC2(3)
  DIMENSIONJIJ(NSYM,NSYM),RAN(4,NSYM),ILC(NSYM)
  DIMENSIONIZ(3,3,NSYM),LINC(NSYM),NROT(10)
  DIMENSIONLCL(NSYM),LFST(NSYM)
!
  CHARACTER*80 CTIR(MAXIR),TTIR
  DIMENSIONNTAB(4)
  COMPLEX*16   ZTIR(MAXIR,MAXIR)
  COMMON /CTAB/NTAB,CTIR,TTIR,ZTIR
!***
!
  PDX = ' `"'
  DO 2 I=1,3
 2   IAXC2(I) = 0
  DO 4 I=1,IKG
 4   CNAM(LKG(I))(1:6)=RNAM(LKG(I))(1:6)
  DO 6 I=1,NSYM
 6   LFST(I)=0
!
!.the number of elements in the classes
  ILF=0
  FG3=.FALSE.
  DO 12 I=1,IKG
IF(ILC(LKG(I)).EQ.-1) FG3=.TRUE.
INC=0
FG2=.TRUE.
DO 11 J1=1,NSYM
 11LINC(J1)=-1
DO 13 J1=1,IKG  
  ITT=JIJ(LKG(I),LKG(J1))
!
  FG1=.TRUE.
  K=0
  DO WHILE(K.LT.IKG.AND.FG1)
K=K+1
IF(ITT.EQ.LKG(K)) FG1=.FALSE.
  END DO
  IF(ITT.EQ.0) STOP 'classes: incorrect (1)'
  IF(FG1)  STOP 'classes: incorrect (2)'
  IF(LKG(K).LT.LKG(I)) FG2=.FALSE.
!
  FG1=.TRUE. 
  J2=0   
  DO WHILE(J2.LT.INC+1.AND.FG1)
J2=J2+1
IF(LKG(K).EQ.LINC(J2)) FG1=.FALSE.
  END DO
  IF(FG1) THEN
INC=INC+1
LINC(INC)=LKG(K)
  ENDIF
 13 CONTINUE
!
!...first element in each class
IF(FG2) THEN
   ILF=ILF+1
   LFST(ILF)=LKG(I)
ENDIF
!
!...write the number of elements in the class name
IF(INC.GE.2) THEN
  IF(ILC(LKG(I)).GT.0) THEN
WRITE(CNAM(LKG(I))(2:2),'(I1)') INC
  ELSE
WRITE(CNAM(LKG(I))(1:1),'(I1)') INC
  ENDIF
ENDIF
LCL(I)=INC
 12   CONTINUE
!
!.main C2-axis (closest to z-axis)
  DFFZ  = 909.0
  DO I=1,IKG
 IF( CNAM(LKG(I))(2:4).EQ.' C2'.OR.  &
   ( CNAM(LKG(I))(1:4).EQ.' IC2'.AND.GRPNAM.EQ.'C3h').OR. &
   ( CNAM(LKG(I))(1:4).EQ.' IC2'.AND.GRPNAM.EQ.'D3h').OR. &
   ( CNAM(LKG(I))(1:4).EQ.' IC2'.AND.GRPNAM.EQ.'Cs ') ) THEN
   DLENA = SQRT(RAN(1,LKG(I))**2 + RAN(2,LKG(I))**2 + RAN(3,LKG(I))**2)
   TFFZ = ACOS( RAN(3,LKG(I))/DLENA )
   IF( TFFZ.LE.DFFZ ) THEN
 IAXC2(1) = LKG(I)
 DFFZ = TFFZ
   ENDIF
 ENDIF
  ENDDO
!
!.axes in D2d,D3h
  IF(GRPNAM.EQ.'D2d'.OR.GRPNAM.EQ.'D3h' ) THEN
  DO I=1,IKG 
IF(CNAM(LKG(I))(1:4).EQ.' 2C2'.OR.CNAM(LKG(I))(1:4).EQ.' 3C2') IAXC2(2)= LKG(I)
IF(CNAM(LKG(I))(1:4).EQ.'2IC2'.OR.CNAM(LKG(I))(1:4).EQ.'3IC2') IAXC2(3)= LKG(

Re: [Wien] initial projections with spin-orbit coupling for wien2wannier?

[Elias Assmann]

Dear Wenhu Xu,

SOC is one of those areas that are less well explored with wien2wannier,
so please take everything I say with a grain of salt.

On 05/06/2015 07:34 PM, Xu Wenhu wrote:

1. Is it possible to mix spin-up and -dn components in the
'case.inwf' file to have the Jeff=1/2 orbitals as the trial function?
I notice there are only LM components in 'case.inwf' and no options
for the spin sector.


The A_mn and M_mn matrix elements are summed over spins before they are 
passed to Wannier90.  In this sense, yes, spin-up and -dn are mixed, 
though you cannot give a specific linear combination for your initial 
projections.



Should I also execute BOTH 'init_w2w -up'  and  'init_w2w -dn' for a
non-spin polarized calculation?


No.  init_w2w should only be called once for a given directory, and the
only thing that the -up/-dn options are used for in that script is
findbands (i.e., figuring out which band numbers lie within a given
energy interval).

With SO, in any case, init_w2w should be run in “-so mode” (although the
explicit -so switch should not be necessary, i.e. just run ‘init_w2w’);
it will then look at case.outputso for the states (and normally find
twice as many states as you would have for one spin).


2. If not possible to mix spin-sectors in 'case.inwf', do I need to
repeat each LM projector  when using 'init_w2w' so there will be two
for each of them in 'case.inwf' and 'case.win'?


Yes.  Since you have “twice as many states” you should also give twice 
as many initial projections.  Normally, they will just be repeated.



--
Elias Assmann

Wien2Wannier: maximally localized Wannier functions
  from linearized augmented plane waves



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Re: [Wien] irrep and sg 204

[Víctor Luaña Cabal]

On Thu, May 07, 2015 at 11:51:37AM +0200, torsten weissbach wrote:
> my question regards the Irrep program. I am interested in a  
> representation analysis at Gamma point for a symmorphic space group (no. 
> 204). The point group is identified as Th, but then the program crashes 
> saying "trsym:cannot find class". The calculation is just PBE.

Torsten,

The gamma point (\vec{k} = [0,0,0]) is always the maximal symmetry
point. In space group 204 (Pa-3), the symmetry is m-3:



Examine the first Brillouin zone at



In molecular symmetry parlance m-3 is the C_{3v}, but if we want
to obtain the character table for this group look at the answer
of the Bilbao cryst server:

#
Space Groups and Representations.
-

This program calculates irreducible representations of space
groups. Space group irreps are labeled by k-vector star and a symbol
for the little group representation. In this new version, thanks to
the collaboration of H. Stokes, the assigned irrep labels coincide
with the notation used in Cracknell-Davies-Miller-Love tables [1] and
ISOTROPY. The program is also linked to KVEC for an automatic choice
of the k-vector. The program is still under construction.

You have to introduce the space group number, you can give this number,
if you know it, or you can choose it from the table with the space
group numbers and symbols if you click on the button choose it. When
you click on the botton next you will find a form where you have to
introduce the k vector.

[1] Cracknell, A. P., Davies, B.L., Miller, S. C., and Love,
W. F. (1979). Kronecker Product Tables. Vol. 1. General Introduction
and Tables of Irreducible Representations of Space Groups. New York:
IFI/Plenum.


If you are using this program in the preparation of a paper, please
cite it in the following form:

M. I. Aroyo, A. Kirov, C. Capillas, J. M. Perez-Mato &
H. Wondratschek."Bilbao Crystallographic Server II: Representations
of crystallographic point groups and space groups". Acta Cryst. A62,
115-128 (2006).


So: be careful to determine if you are using a 

200 Pm-3
201 Pn-3
202 Fm-3
203 Fd-3
204 Im-3
205 Pa-3
206 Ia-3

space group in your calculations.

Regards,
   Dr. Víctor Luaña
--
 .  ."Research is to see what everybody else has seen, and to
/ `' \   think what nobody else has thought"-- Albert Szent-Gyorgi
   /(o)(o)\  
  /`. \/ .'\  "Lo mediocre es peor que lo bueno, pero también es peor
 /   '`'`   \ que lo malo, porque la mediocridad no es un grado, es una
 |  \'`'`/  | actitud" -- Jorge Wasenberg, 2015
 |  |'`'`|  | (Mediocre is worse than good, but it is also worse than
  \/`'`'`'\/  bad, because mediocrity is not a grade, it is an attitude)
===(((==)))==+=
! Dr.Víctor Luaña, in silico chemist & prof. ! 
! Departamento de Química Física y Analítica ! 
! Universidad de Oviedo, 33006-Oviedo, Spain ! 
! e-mail:   vic...@fluor.quimica.uniovi.es   ! 
! phone: +34-985-103491  fax: +34-985-103125 ! 
++
 GroupPage : http://azufre.quimica.uniovi.es/
 (being reworked)
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[Wien] irrep and sg 204

[torsten weissbach]

Dear Colleagues,

my question regards the Irrep program. I am interested in a  
representation analysis at Gamma point for a symmorphic space group  
(no. 204). The point group is identified as Th, but then the program  
crashes saying "trsym:cannot find class". The calculation is just PBE.


I use Wien2k 14.2 for this.

The crystal structure of CoSb3 (for cif2struct)

---cosb3.txt---

a
0 0 0
9.0385 9.0385 9.0385 90 90 90
'Im-3'
'Co'
0.2500 0.2500 0.2500
'Sb'
0. 0.1579 0.3354

---

Can you help me with that?

Best Regards,
Torsten

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Re: [Wien] Checking the effect of pressure on the bandstructure

[Víctor Luaña Cabal]

On Thu, May 07, 2015 at 10:01:15AM +0300, amit ribak wrote:
> ​Hello,
> 
> I'm interested in checking the effect of pressure (uni-axial) on the band
> structure. I first calculated the band structure with and without
> spin-orbit interaction and was able to restore previous results.
> Now, I want to see how the pressure affects the band structure. How can I
> incorporate this into Wien2k?
> 
> The c over a optimization is the way to do it or I simply need to change
> the lattice parameters of the initial structure?

Amit,

1) Use thermodynamics

2) Your wien2k calculation is giving you the internal energy:
   E = U(S,V), nominally at 0K, no zero temperature effect, and 0Pa.

3) To analyze pressure effects you can analyze the enthalpy or the
   Gibbs funcion:

   H(S,V) = U + pV
   G(T,p) = U + pV -TS

   If you have enough information on the vibrations of your system try
   to study G, clearly. The zero temperature effect (ZPE, zero point
   energy) has not been deeply studied in this field of solid state.
   It is an interesting subject to explore better.

4) Look for papers in Phys Rev B on this subject. I have mine
   available, so forgive me for citing mainly my publications on this
   subject. The most recent are articles by Alberto Otero-de-la-Roza
   and myself. For example:
   Phys. Rev. B 84 (2011) 184103

5) On Computer Phys Commun you have freeware codes to do this task.
   Look for the gibbs, asturfit and gibbs2 programs.

6) Notice that the codes in (5) are truly devoted to hydrostatic
   conditions, no uni-axial situations. For that I would recommend
   analyzing the grand potential

   \Omegai(T,p,\vec{\mu}) = U +pV -TS - \vec{n} \vec{\mu}

   (Sorry for the tex jargon)
   If you want to analyze a pure substance, remember that
   $\mu = g = G/n$, and \vec{n} = n.

Best regards,
 Dr. Víctor Luaña
--
 .  ."Research is to see what everybody else has seen, and to
/ `' \   think what nobody else has thought"-- Albert Szent-Gyorgi
   /(o)(o)\  
  /`. \/ .'\  "Lo mediocre es peor que lo bueno, pero también es peor
 /   '`'`   \ que lo malo, porque la mediocridad no es un grado, es una
 |  \'`'`/  | actitud" -- Jorge Wasenberg, 2015
 |  |'`'`|  | (Mediocre is worse than good, but it is also worse than
  \/`'`'`'\/  bad, because mediocrity is not a grade, it is an attitude)
===(((==)))==+=
! Dr.Víctor Luaña, in silico chemist & prof. ! 
! Departamento de Química Física y Analítica ! 
! Universidad de Oviedo, 33006-Oviedo, Spain ! 
! e-mail:   vic...@fluor.quimica.uniovi.es   ! 
! phone: +34-985-103491  fax: +34-985-103125 ! 
++
 GroupPage : http://azufre.quimica.uniovi.es/
 (being reworked)
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[Wien] Checking the effect of pressure on the bandstructure

[amit ribak]

​Hello,

I'm interested in checking the effect of pressure (uni-axial) on the band
structure. I first calculated the band structure with and without
spin-orbit interaction and was able to restore previous results.
Now, I want to see how the pressure affects the band structure. How can I
incorporate this into Wien2k?

The c over a optimization is the way to do it or I simply need to change
the lattice parameters of the initial structure?

Best regards,
Amit
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