Re: [Wien] Fermi surface with orbital characters

[Peter Blaha]

Not that I know.

As you may know, WIEN2k can do bandstructures with "character-plotting", 
so that it is fairly easy to identify manually which band (Fermi surface 
sheet) has which orbital character.


However, there is no graphical solution, because unfortunately Xcrysden 
cannot colour an isosurface based on some other property.


As far as I know, VESTA can visualize isosurfaces and colour it 
according to some property. One would need to write a corresponding 
interface and put the data from a case.qtl file into the corresponding 
VESTA format.


Regards

Peter Blaha


Am 27.08.2021 um 10:34 schrieb Anatoly Slobodchikov:

Dear Wien2k Users,

is there a way to obtain a Fermi surface with orbital characters?

So far I have only found a solution for Quantum-ESPRESSO 
https://fermisurfer.osdn.jp/en/_build/html/qe.html#compute-and-display-projection-onto-the-atomic-orbital


I'm wondering if there is one for Wien2k.

Many thanks,

Anatoly Slobodchikov,
junior researcher,
Laboratory of Theoretical Physics,
Institute of Electrophysics, UD RAS, Russia
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[Wien] Fermi surface with orbital characters

[Anatoly Slobodchikov]

Dear Wien2k Users,

is there a way to obtain a Fermi surface with orbital characters?

So far I have only found a solution for Quantum-ESPRESSO 
https://fermisurfer.osdn.jp/en/_build/html/qe.html#compute-and-display-projection-onto-the-atomic-orbital


I'm wondering if there is one for Wien2k.

Many thanks,

Anatoly Slobodchikov,
junior researcher,
Laboratory of Theoretical Physics,
Institute of Electrophysics, UD RAS, Russia
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Re: [Wien] Fermi surface not 4 fold symmetric for a cubic material with space group Pm3m

[Gavin Abo]

A couple comments:

1) To remove the "emacs: Command not found", you could install emacs.  
For example, something like "sudo apt-get install emacs25" on Ubuntu [ 
https://askubuntu.com/questions/851633/emacs-25-on-ubuntu-16-10 ].  Or 
in .bashrc, you could change


export EDITOR="emacs"

to another text editor like vi (or gedit, nano, etc.)[ 
https://en.wikipedia.org/wiki/Category:Linux_text_editors ]


export EDITOR="vi"

2) WIEN2k 18.2 should have:

username@computername:~$ cat $WIENROOT/WIEN2k_VERSION
WIEN2k_18.2 (Release 17/7/2018)
username@computername:~$ grep "The program symmetso" $WIENROOT/initso_lapw
The program symmetso detects the proper symmetry and creates new struct and

The misspelled "dedects" indicates that you are likely using an older 
WIEN2k version.  Older versions had some issues with or improvements 
made for spin orbit (SO) calculations. Full details can be found on the 
WIEN2k updates page [ 
http://susi.theochem.tuwien.ac.at/reg_user/updates/ ].  For example:


VERSION_18.1: 1.6.2018

...

SRC_symmetso: extensive fixes for writing correct files with modified 
symmetry. Corrects also r2v, vresp files (if present); tol=1.e-4


On 11/8/2018 2:45 AM, Anup Shakya wrote:

Dear Prof. Blaha,

I have used the following structure file for non-magnetic calculations 
with U and J. The U and J was used for the Sm atom and the 
calculations were fine. I performed the calculations using 
runsp_c_lapw -orb -p.


Title
P   LATTICE,NONEQUIV.ATOMS:  2 221 Pm-3m
MODE OF CALC=RELA unit=ang
  7.812131  7.812131  7.812131 90.00 90.00 90.00
ATOM   1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 2
Sm1    NPT=  781  R0=0.1000 RMT= 2.5   Z: 62.0
LOCAL ROT MATRIX:    1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -2: X=0.2070 Y=0.5000 Z=0.5000
  MULT= 6  ISPLIT=-2
  -2: X=0.7930 Y=0.5000 Z=0.5000
  -2: X=0.5000 Y=0.2070 Z=0.5000
  -2: X=0.5000 Y=0.7930 Z=0.5000
  -2: X=0.5000 Y=0.5000 Z=0.2070
  -2: X=0.5000 Y=0.5000 Z=0.7930
B 1    NPT=  781  R0=0.0001 RMT= 1.61  Z:  5.0
LOCAL ROT MATRIX:    0.000 0.000 1.000
 0.000 1.000 0.000
    -1.000 0.000 0.000
  48  NUMBER OF SYMMETRY OPERATIONS

After this I performed GGA+SOC+U calculations. The direction of 
magnetization is chosen along 001. (Even if I change the direction of 
magnetization to 010 or 100 the structure files looks the same as below).


Title    s-o calc. M||  0.00  0.00  1.00
P    3 221
 RELA
  7.812131  7.812131  7.812131 90.00 90.00 90.00
ATOM  -1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT=-2
Sm1    NPT=  781  R0=.1 RMT= 2.5   Z:  62.0
LOCAL ROT MATRIX:    1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -2: X=0.2070 Y=0.5000 Z=0.5000
  MULT= 4  ISPLIT= 8
  -2: X=0.7930 Y=0.5000 Z=0.5000
  -2: X=0.5000 Y=0.2070 Z=0.5000
  -2: X=0.5000 Y=0.7930 Z=0.5000
B 1    NPT=  781  R0=.00010 RMT= 1.61000   Z:   5.0
LOCAL ROT MATRIX:    0.000 0.000 1.000
 0.000 1.000 0.000
    -1.000 0.000 0.000
ATOM  -3: X=0.5000 Y=0.5000 Z=0.2070
  MULT= 2  ISPLIT=-2
  -3: X=0.5000 Y=0.5000 Z=0.7930
B 1    NPT=  781  R0=.00010 RMT= 1.61000   Z:   5.0
LOCAL ROT MATRIX:    1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  16  NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.000
 0 1 0 0.000
 0 0 1 0.000
The command that I used is
initso_lapw
Magnetization direction  0 0 1, Emax default 5 Ryd
-->Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : c
p-Energy parameters for Sm1 atom is :
 1   -1.58  0.002 CONT 1
 1    0.30  0.000 CONT 1
No RLO chosen for B atom
In spinpolarized case SO may reduce symmetry.
The program symmetso dedects the proper symmetry and creates new 
struct and input files. (Note, equivalent atoms could become 
inequivalent in some cases).

Do you have a spinpolarized case (and want to run symmetso) ? (y/N)y
   90.0    90.0 1.57079632679490  T
   1.00   0.000E+000 0.000E+000
  6.123233995736766E-017   1.00 0.000E+000
  6.123233995736766E-017  6.123233995736766E-017 1.00
0.1u 0.0s 0:00.27 74.0% 0+0k 2232+4776io 6pf+0w
emacs: Command not found.
 A new structure for SO calculations has been created

[Wien] Fermi surface not 4 fold symmetric for a cubic material with space group Pm3m

[Anup Shakya]

Dear Prof. Blaha,

I have used the following structure file for non-magnetic calculations with
U and J. The U and J was used for the Sm atom and the calculations were
fine. I performed the calculations using runsp_c_lapw -orb -p.

Title
P   LATTICE,NONEQUIV.ATOMS:  2 221 Pm-3m
MODE OF CALC=RELA unit=ang
  7.812131  7.812131  7.812131 90.00 90.00 90.00
ATOM   1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 2
Sm1NPT=  781  R0=0.1000 RMT=   2.5   Z: 62.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -2: X=0.2070 Y=0.5000 Z=0.5000
  MULT= 6  ISPLIT=-2
  -2: X=0.7930 Y=0.5000 Z=0.5000
  -2: X=0.5000 Y=0.2070 Z=0.5000
  -2: X=0.5000 Y=0.7930 Z=0.5000
  -2: X=0.5000 Y=0.5000 Z=0.2070
  -2: X=0.5000 Y=0.5000 Z=0.7930
B 1NPT=  781  R0=0.0001 RMT=   1.61  Z:  5.0
LOCAL ROT MATRIX:0.000 0.000 1.000
 0.000 1.000 0.000
-1.000 0.000 0.000
  48  NUMBER OF SYMMETRY OPERATIONS

After this I performed GGA+SOC+U calculations. The direction of
magnetization is chosen along 001. (Even if I change the direction of
magnetization to 010 or 100 the structure files looks the same as below).

Titles-o calc. M||  0.00  0.00  1.00
P3 221
 RELA
  7.812131  7.812131  7.812131 90.00 90.00 90.00
ATOM  -1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT=-2
Sm1NPT=  781  R0=.1 RMT=   2.5   Z:  62.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -2: X=0.2070 Y=0.5000 Z=0.5000
  MULT= 4  ISPLIT= 8
  -2: X=0.7930 Y=0.5000 Z=0.5000
  -2: X=0.5000 Y=0.2070 Z=0.5000
  -2: X=0.5000 Y=0.7930 Z=0.5000
B 1NPT=  781  R0=.00010 RMT=   1.61000   Z:   5.0
LOCAL ROT MATRIX:0.000 0.000 1.000
 0.000 1.000 0.000
-1.000 0.000 0.000
ATOM  -3: X=0.5000 Y=0.5000 Z=0.2070
  MULT= 2  ISPLIT=-2
  -3: X=0.5000 Y=0.5000 Z=0.7930
B 1NPT=  781  R0=.00010 RMT=   1.61000   Z:   5.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  16  NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.000
 0 1 0 0.000
 0 0 1 0.000
The command that I used is
initso_lapw
Magnetization direction  0 0 1, Emax default 5 Ryd
-->Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : c
p-Energy parameters for Sm1 atom is :
 1   -1.58  0.002 CONT 1
 10.30  0.000 CONT 1
No RLO chosen for B atom
In spinpolarized case SO may reduce symmetry.
The program symmetso dedects the proper symmetry and creates new struct and
input files. (Note, equivalent atoms could become inequivalent in some
cases).
Do you have a spinpolarized case (and want to run symmetso) ? (y/N)y
   90.090.01.57079632679490  T
   1.00   0.000E+000  0.000E+000
  6.123233995736766E-017   1.00   0.000E+000
  6.123233995736766E-017  6.123233995736766E-017   1.00
0.1u 0.0s 0:00.27 74.0% 0+0k 2232+4776io 6pf+0w
emacs: Command not found.
 A new structure for SO calculations has been created (_so).
 If you commit it will create new  smb6UJ7eV.struct, in1(c), in2c, inc,
 clmsum/up/dn, vspup/dn and vnsup/dn files. (Please SAVE any previous
 calculations)
NOTE: Files for -orb (smb6UJ7eV.indm(c),inorb,dmatup/dn) must be adapted
manually
Do you want to use the new structure for SO calculations ? (y/N)y
 We run KGEN to generate a new kmesh for the SO calculation:
Number of Kpoint in smb6UJ7eV.klist is : 1000
Spinorbit is now ready to run.
Then I used the following command:
runsp_c_lapw -so -orb -p.

If you need any more information, then please let me know. Looking forward
to hearing from you.

Sincerely,
Anup Pradhan Sakhya (Ph.D.)
Visiting Post-Doctoral Fellow
DCMP&MS, TIFR, Mumbai
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Re: [Wien] Fermi surface not 4 fold symmetric for a cubic material with space group Pm3m

[Peter Blaha]

Something must be wrong, but there is not enough information. Post your 
struct file together with an exact description of what you are doing.


What was the direction of magnetization ?

On 11/8/18 7:47 AM, Anup Shakya wrote:

Dear All,

I have not got any suggestion for the question. If anyone can give me 
some suggestions that would be great. If you need more information about 
the structure or the problem then please let me know.


Sincerely,
Anup Pradhan Sakhya (Ph.D.)
Visiting Post-Doctoral Fellow
DCMP&MS, TIFR, Mumbai


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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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[Wien] Fermi surface not 4 fold symmetric for a cubic material with space group Pm3m

[Anup Shakya]

Dear All,

I have not got any suggestion for the question. If anyone can give me some
suggestions that would be great. If you need more information about the
structure or the problem then please let me know.

Sincerely,
Anup Pradhan Sakhya (Ph.D.)
Visiting Post-Doctoral Fellow
DCMP&MS, TIFR, Mumbai
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Re: [Wien] Fermi surface not 4 fold symmetric for a cubic material with space group Pm3m

[Anup Shakya]

Dear Prof Blaha,

I have performed non magnetic spin polarized calculations using
runsp_c_lapw -orb. I have not shifted the k-mesh for FS calculations. I
couldn't use the command x kgen -so for FS calculations as I got the
following error.
forrtl: severe (24): end of file during read, unit 20, file/case.ksym
error command: /home/kbmaiti/wien2k/kgen kgen.def failed.
So I used x kgen 3 kpoints no shift
x lapw1 - up
x lapwso
cp case.outputso case.output1
x lapw2 - so - fermi
I don't think there is any problem with the FS calculations as it is
matching with the bandstructure calculations. The only problem is the
lowering of the symmetry with SOC from 48 to 16 number of symmetry
operations though the structure is still cubic for magnetization direction
along 0 0 1 axis. Due to this lowering of symmetry the band structure plot
along G-X and X-G is different. But experimentally if one measures the
bandstructure or the FS of this material it should be the same because
experimentally the structure is cubic. So my question is whether non
magnetic spin polarized calculations with U and SOC is at all reliable to
match or analyze the experimental results. The only reason for doing non
magnetic spin polarized calculations was to take into account the strong
correlation of R 4f states. I am confused. Please clarify.

Sincerely,
Anup Pradhan Sakhya





On Mon, Nov 5, 2018, 1:23 PM Anup Shakya  Dear All,
> I have done non-magnetic GGA+SOC+U calculations with U and J for a
> material containing rare earth element. Without SOC and U the Fermi surface
> is 4 fold symmetric but when I performed GGA+SOC+U calculations the Fermi
> surface is not 4 fold symmetric. Before applying SOC the position of the
> atoms were as follows:
> Atom X Mult =1  0.0  0.0   0.0
> Atom Y Mult 6  0.207   0.5  0.5
> After SOC the a,b,c values and the symmetry i.e, Pm3m is the same as
> before but now the Y positions has split into two non-equivalent atoms as
> shown below.
> Atom Y 2 Mult 4 0.207   0.5  0.5
> Atom Y 3 Mult 2 0.5  0.5   0.207.
> The position and the multiplicity of X atom is unchanged. I think probably
> because of SOC the equivalent atoms have changed into non-equivalent atoms
> and led to the anisotropy in the band structure along the G-X and X-G
> direction and also 4 fold symmetry is not there in the Fermi surface
> calculations. But if I want to compare the obtained band structure or the
> Fermi surface with the ARPES results then it doesn't make sense because the
> Fermi surface should be 4 fold symmetric. I do not know what to do. If you
> need any more information then please let me know. Please provide some
> suggestions as to preserve the 4 fold symmetry along with GGA+SOC+U
> calculations. Any suggestion would be very much valuable for me.
>
> Sincerely,
> Anup Pradhan Sakhya,
> TIFR, India
>
>
>
>
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Re: [Wien] Fermi surface not 4 fold symmetric for a cubic material with space group Pm3m

[Peter Blaha]

One needs more information.

Just a few possibilities:

I do NOT understand how you did a "nonmagnetic" GGA+U calculation. It 
works ONLY in spinpolarized mode (but of course you can restrict the 
spin to zero)


Make sure that you do NOT use a   shifted k-mesh   for FS calculation.

And make sure you create the k-mesh ALWAYS with the   -so  switch

Of course, after initso, the symmetry MUST BE REDUCED (no longer Pm3m 
and 48 symmetry operations). The exact symmetry depends on the direction 
of magnetization.


Regards

On 11/5/18 8:53 AM, Anup Shakya wrote:

Dear All,
I have done non-magnetic GGA+SOC+U calculations with U and J for a 
material containing rare earth element. Without SOC and U the Fermi 
surface is 4 fold symmetric but when I performed GGA+SOC+U calculations 
the Fermi surface is not 4 fold symmetric. Before applying SOC the 
position of the atoms were as follows:

Atom X Mult =1  0.0      0.0       0.0
Atom Y Mult 6  0.207   0.5      0.5
After SOC the a,b,c values and the symmetry i.e, Pm3m is the same as 
before but now the Y positions has split into two non-equivalent atoms 
as shown below.

Atom Y 2 Mult 4 0.207   0.5  0.5
Atom Y 3 Mult 2 0.5      0.5   0.207.
The position and the multiplicity of X atom is unchanged. I think 
probably because of SOC the equivalent atoms have changed into 
non-equivalent atoms and led to the anisotropy in the band structure 
along the G-X and X-G direction and also 4 fold symmetry is not there in 
the Fermi surface calculations. But if I want to compare the obtained 
band structure or the Fermi surface with the ARPES results then it 
doesn't make sense because the Fermi surface should be 4 fold symmetric. 
I do not know what to do. If you need any more information then please 
let me know. Please provide some suggestions as to preserve the 4 fold 
symmetry along with GGA+SOC+U calculations. Any suggestion would be very 
much valuable for me.


Sincerely,
Anup Pradhan Sakhya,
TIFR, India




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--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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[Wien] Fermi surface not 4 fold symmetric for a cubic material with space group Pm3m

[Anup Shakya]

Dear All,
I have done non-magnetic GGA+SOC+U calculations with U and J for a material
containing rare earth element. Without SOC and U the Fermi surface is 4
fold symmetric but when I performed GGA+SOC+U calculations the Fermi
surface is not 4 fold symmetric. Before applying SOC the position of the
atoms were as follows:
Atom X Mult =1  0.0  0.0   0.0
Atom Y Mult 6  0.207   0.5  0.5
After SOC the a,b,c values and the symmetry i.e, Pm3m is the same as before
but now the Y positions has split into two non-equivalent atoms as shown
below.
Atom Y 2 Mult 4 0.207   0.5  0.5
Atom Y 3 Mult 2 0.5  0.5   0.207.
The position and the multiplicity of X atom is unchanged. I think probably
because of SOC the equivalent atoms have changed into non-equivalent atoms
and led to the anisotropy in the band structure along the G-X and X-G
direction and also 4 fold symmetry is not there in the Fermi surface
calculations. But if I want to compare the obtained band structure or the
Fermi surface with the ARPES results then it doesn't make sense because the
Fermi surface should be 4 fold symmetric. I do not know what to do. If you
need any more information then please let me know. Please provide some
suggestions as to preserve the 4 fold symmetry along with GGA+SOC+U
calculations. Any suggestion would be very much valuable for me.

Sincerely,
Anup Pradhan Sakhya,
TIFR, India
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Re: [Wien] Fermi surface for a GGA+U+SO calculation using Xcrysden

[Peter Blaha]

No, if you concatenate the outputso files (and not the output1up or dn 
files), you should have all bands and be able to plot all fermi surfaces.


Am 23.10.2018 um 10:18 schrieb Wing Chi YU:

Dear all,

I have some doubts about plotting the Fermi surface of a GGA+U+SO 
calculation in Xcrysden. After a self-consistence run with runsp_lapw -p 
-orb -so, I followed the steps in [1] to calculate the inputs for 
rendering the Fermi surface,

x lapw1 -up -p
x lapw1 -dn -p
x lapwso -orb -up -p
x lapw2 -so -fermi -up -p
x lapw2 -so -fermi -dn -p

Then I concatenated the case.outputso_* files to a single case.output1up 
file.  In Xcrysden by clicking render the Fermi surface for the spin-up 
sector, it generates the Fermi surface for half of the number of the 
bands that cross the Fermi energy. If I want to get the Fermi surface 
for another half of the bands, is it correct to just simply concatenate 
the case.outputso* files to case.output1dn and render the Fermi surface 
for the spin-dn sector in Xcrysden? or some special cares have to be taken?


Regards,
Wing Chi

[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17837.html




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--
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/tc_blaha- 


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[Wien] Fermi surface for a GGA+U+SO calculation using Xcrysden

[Wing Chi YU]

Dear all,

I have some doubts about plotting the Fermi surface of a GGA+U+SO
calculation in Xcrysden. After a self-consistence run with runsp_lapw -p
-orb -so, I followed the steps in [1] to calculate the inputs for rendering
the Fermi surface,
x lapw1 -up -p
x lapw1 -dn -p
x lapwso -orb -up -p
x lapw2 -so -fermi -up -p
x lapw2 -so -fermi -dn -p

Then I concatenated the case.outputso_* files to a single case.output1up
file.  In Xcrysden by clicking render the Fermi surface for the spin-up
sector, it generates the Fermi surface for half of the number of the bands
that cross the Fermi energy. If I want to get the Fermi surface for another
half of the bands, is it correct to just simply concatenate the
case.outputso* files to case.output1dn and render the Fermi surface for the
spin-dn sector in Xcrysden? or some special cares have to be taken?

Regards,
Wing Chi

[1]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17837.html
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Re: [Wien] Fermi Surface Calculation with SO

[Gavin Abo]

Search the WIEN2k and XCrySDen mailing list archives at

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html
http://www.democritos.it/pipermail/xcrysden/

as the topic came up in the past; just last month in the WIEN2k list it 
was reposted that XCrySDen's fermi surface does not yet work with SO 
unless you trick it by changing the SO files to be non-SO files (e.g., 
cp case.outputso case.output1):


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17847.html 
(and click on links found therein)


On 9/6/2018 12:33 AM, Walayat Khan wrote:

Dear All

I am a regular user of WIEN2k from the last five years. I did 
calculation for the Fermi surface without spin orbit coupling. Now I 
want to calculate the Fermi surface with Spin Orbit coupling. But I 
get empty unit cell.


Please kindly guide how I can calculate the FS with SO.

with best regard
Wilayat Khan
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[Wien] Fermi Surface Calculation with SO

[Walayat Khan]

Dear All

I am a regular user of WIEN2k from the last five years. I did calculation
for the Fermi surface without spin orbit coupling. Now I want to calculate
the Fermi surface with Spin Orbit coupling. But I get empty unit cell.

Please kindly guide how I can calculate the FS with SO.

with best regard
Wilayat Khan
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[Wien] Fermi surface by using, XCrySDen

[علاء عبد الحميد]

Dear Wien2k Users
I'm working in the electronic structure and Fermi surface of CoSi2. I have
finished the SCF of CoSi2.
If any one of you have  some experimence on working on the xcrysden. please
let me know How can I visualize the Fermi surface of CoSi2.
sincerely

A S Hamid
Qassim University
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[Wien] Fermi surface by XCrySDen

[علاء عبد الحميد]

Dear Wien2k Users
I'm working in the electronic structure and Fermi surface of CoSi2. I have
finished the SCF of CoSi2.
If any one of you have some experimence on working on the xcrysden. please
let me know How can I visualize the Fermi surface of CoSi2.
sincerely
A S Hamid
Qassim University
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[Wien] Fermi surface by using, XCrySDen

[Gavin Abo]

The limited advice I can give is:

a) See the xcrysden documentation on Visualization of Fermi surface:

http://www.xcrysden.org/doc/fermi.html

b) Try searching the past posts on the wien2k mailing list 
(http://www.wien2k.at/reg_user/mailing_list/).  For example, the 
following links may be useful.

On xcrysden workaround for when -p option was used:

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-January/012420.html

On xcrysden workaround for when -so option was used:

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-January/014239.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-November/014020.html

On 3/18/2012 7:11 AM,  ??? ?? wrote:
> Dear Wien2k Users
> I'm working in the electronic structure and Fermi surface of CoSi2. I 
> have finished the SCF of CoSi2.
> If any one of you have  some experimence on working on the xcrysden. 
> please let me know How can I visualize the Fermi surface of CoSi2.
> sincerely
> A S Hamid
> Qassim University
>
>
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[Wien] fermi surface including spin-orbital interaction

[liujuan...@sina.com]

Dear Prof. Balaha and all wien2k users:
  I have done a calculation with -orb and -SO(spin-orbital coupling). When 
I plot the Fermi Surface 
throughout the XCrySDen, the acquiescent command in xcrysden is "x lapw1 -c up" 
and "x lapw2 -c -up -fermi".
My question is the fermi surface in xcrysden will include the -orb and -SO 
interaction? If I want to get the
orb and SO effects on fermi surface, should I change the command to "x lapw1 
-orb -c up" and "x lapw2 -so -c -up  -fermi"? If so, how can I realize it 
in xcrysden ?

With kind regards and Thanks,
yours sincerely
K. L. Yao
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[Wien] fermi surface including spin-orbital interaction

[Jian-Xin Zhu]

Hi,

The commands in xcrysden are basic.
For cases with spin-orbit coupling, one simplest way to get around is  
to fool the xcrysden
by copying case,outputso to case.output1 and proceeding to
plot the Fermi surface (that is, forgetting the steps like x lapw1 -c - 
up etc.).

An alternative is to modify the xcrysden source file to have correct  
options for running
the cases with spin-orbit coupling. However, I am afraid it is too much.

Peter, please correct me if necessary.

Sincerely,

Jian-Xin Zhu



On Jan 23, 2011, at 5:09 AM, liujuan804 at sina.com wrote:

> Dear Prof. Balaha and all wien2k users:
>   I have done a calculation with -orb and -SO(spin-orbital  
> coupling). When I plot the Fermi Surface
> throughout the XCrySDen, the acquiescent command in xcrysden is "x  
> lapw1 -c up" and "x lapw2 -c -up -fermi".
> My question is the fermi surface in xcrysden will include the -orb  
> and -SO interaction? If I want to get the
> orb and SO effects on fermi surface, should I change the command to  
> "x lapw1 -orb -c up" and "x lapw2 -so -c -up  -fermi"? If so, how  
> can I realize it in xcrysden ?
>
> With kind regards and Thanks,
> yours sincerely
> K. L. Yao
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

--
###
Jian-Xin Zhu, Ph.D
Theorertical Division, MS B262
Los Alamos National Laboratory
Los Alamos, NM 87545
Phone: (505) 667 2363
Fax: (505) 665 4063
Emai: jxzhu at lanl.gov
Email (backup): physjxzhu at gmail.com
URL: http://theory.lanl.gov
###

[Wien] Fermi surface in XCrySDen with data from wien2k parallel calculations

[Jian-Xin Zhu]

Dear Prof. Blaha,

It works!

Do you have a comment on my following observation?

>> Also I noticed in the case folder, the case.in1c is empty but the  
>> case.in2c is not empty.
>> It was just because of the file case.in1c being empty that I failed  
>> to run x kgen -so.
>> Of course, I also failed to run x lapw1 -c  and x lapwso -c.



Thanks for the help.

Jianxin


On Jan 15, 2010, at 1:52 AM, Peter Blaha wrote:

> As far as I remember, xcrysden does not support   -so
>
> It wants to read the eigenvalues from a filecase.output1
>
> However, with spin-orbit the program lapwso creates  case.outputso.
>
> Thus, try to fool xcrysden by  cp case.outputso case.output1
> (and use a similar trick for parallel calc.)
>
> Jian-Xin Zhu schrieb:
>> Dear Prof. Blaha and Wien2k users,
>> I searched through the archive again and found Prof. Blaha has  
>> suggested using cat case.output1_1 case.output1_2 ... > case.output1
>> after the procedure
>>> x lapw1 -p
>>> x lapwso -p
>>> x lapw2 -so -fermi -p
>> and render the Fermi surface in xcrysden.
>> I will give it a try.
>> An issue not related to "-p" option ---
>> Even if  I can display the Fermi surface in the Xcrysden for my PM  
>> case with spin-orbit coupling,
>> the displayed Fermi surface does not make any sense, when I check  
>> it with the band spaghetti plot.
>> Is this the issue of XCrySDen?
>> Also I noticed in the case folder, the case.in1c is empty but the  
>> case.in2c is not empty.
>> It was just because of the file case.in1c being empty that I failed  
>> to run x kgen -so.
>> Of course, I also failed to run x lapw1 -c  and x lapwso -c.
>> Thanks,
>> Jianxin
>> On Jan 14, 2010, at 4:10 PM, Jian-Xin Zhu wrote:
>>> Dear Prof. Blaha and Wien2k users,
>>>
>>> I am trying to plot the Fermi surface in XCrySDen for a system  
>>> with spin-orbit coupling.
>>> After I finish the self-consistency calculations by
>>> run_lapw -so -cc 0.0001 -i 40 -p
>>>
>>> I save the data and start the following to prepare the data for  
>>> Fermi surface plotting with XCrySDen (k points have been prepared  
>>> without shift as
>>> required by XCrySDen) ---
>>>
>>> x lapw1 -p
>>> x lapwso -p
>>> x lapw2 -so -fermi -p
>>>
>>> I then start the XCrySDEN and select
>>> File ---> Open WIEN2k ---> Fermi Surface  (hit OK) ---> Render  
>>> Fermi Surface
>>> I then got error in reading the  data.
>>> Note the panel of XCrySDen: Fermi Surface Preparation does not  
>>> provide the case to run the calculations with spin-orbit coupling,  
>>> that is,
>>> "x lapw2 -so -fermi"
>>>
>>> If I take off the -p option above, and I can plot the Fermi  
>>> surface successfully.
>>> It makes me wonder whether I have missed some steps when -p option  
>>> is used.
>>> I do notice that the file case.energy is empty when x lapw1 -p is  
>>> executed.
>>> So I try running "x  sumpara -d" after finishing "x lapw2 -so - 
>>> fermi -p", to no avail.
>>>
>>> I searched through the Wien2k archive and could not  find a  
>>> discussion on this issue.
>>>
>>> Your help/advice is appreciated.
>>>
>>> Jianxin
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>> ___
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> -- 
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] Fermi surface in XCrySDen with data from wien2k parallel calculations

[Jian-Xin Zhu]

Dear David and Prof. Blaha,

I used cat command to glue all files case.output1_* into a single file  
case.output1 and it worked fine.

I didn't use the awk program yet. If David have such a program, I  
would like to have it.
You may send it directly to jxzhu at lanl.gov.

Thanks a lot for the help.

Jianxin



On Jan 15, 2010, at 5:05 AM, David Tompsett wrote:

> Dear Jian-Xin,
>
> The Fermi surface can not be plotted from a parallel calculation  
> because XCrysden needs the eigenvalues from a single case.output1*  
> file. From a parallel calculation a separate case.output1* file is  
> produced for each cpu.
>
> So to solve the problem you need to write a small script (eg. using  
> awk) that combines the separate case.output1* files into one file.  
> Let me know if you have problems with it.
>
> Best,
> David.
>
> Jian-Xin Zhu wrote:
>> Dear Prof. Blaha and Wien2k users,
>>
>> I am trying to plot the Fermi surface in XCrySDen for a system with  
>> spin-orbit coupling.
>> After I finish the self-consistency calculations by
>> run_lapw -so -cc 0.0001 -i 40 -p
>>
>> I save the data and start the following to prepare the data for  
>> Fermi surface plotting with XCrySDen (k points have been prepared  
>> without shift as
>> required by XCrySDen) ---
>>
>> x lapw1 -p
>> x lapwso -p
>> x lapw2 -so -fermi -p
>>
>> I then start the XCrySDEN and select
>> File ---> Open WIEN2k ---> Fermi Surface  (hit OK) ---> Render  
>> Fermi Surface
>> I then got error in reading the  data.
>> Note the panel of XCrySDen: Fermi Surface Preparation does not  
>> provide the case to run the calculations with spin-orbit coupling,  
>> that is,
>> "x lapw2 -so -fermi"
>>
>> If I take off the -p option above, and I can plot the Fermi surface  
>> successfully.
>> It makes me wonder whether I have missed some steps when -p option  
>> is used.
>> I do notice that the file case.energy is empty when x lapw1 -p is  
>> executed.
>> So I try running "x  sumpara -d" after finishing "x lapw2 -so - 
>> fermi -p", to no avail.
>>
>> I searched through the Wien2k archive and could not  find a  
>> discussion on this issue.
>>
>> Your help/advice is appreciated.
>>
>> Jianxin
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> -- 
> David A. Tompsett
> Quantum Matter Group
> Cavendish Laboratory
> J. J. Thomson Avenue
> Cambridge CB3 0HE
> U.K.
> Tel: +44 7907 566351 (mobile)
> Fax: +44 1223 768140
> http://www-qm.phy.cam.ac.uk/
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

--

Jian-Xin Zhu, Ph.D
Theorertical Division, MS B262
Los Alamos National Laboratory
Los Alamos, NM 87545
Phone: (505) 667 2363
Fax: (505) 665 4063
Emai: jxzhu at lanl.gov
Email (backup): physjxzhu at gmail.com
URL: http://theory.lanl.gov

[Wien] Fermi surface in XCrySDen with data from wien2k parallel calculations

[David Tompsett]

Dear Jian-Xin,

The Fermi surface can not be plotted from a parallel calculation because 
XCrysden needs the eigenvalues from a single case.output1* file. From a 
parallel calculation a separate case.output1* file is produced for each cpu.

So to solve the problem you need to write a small script (eg. using awk) 
that combines the separate case.output1* files into one file. Let me 
know if you have problems with it.

Best,
David.

Jian-Xin Zhu wrote:
> Dear Prof. Blaha and Wien2k users,
>
> I am trying to plot the Fermi surface in XCrySDen for a system with 
> spin-orbit coupling.
> After I finish the self-consistency calculations by
> run_lapw -so -cc 0.0001 -i 40 -p
>
> I save the data and start the following to prepare the data for Fermi 
> surface plotting with XCrySDen (k points have been prepared without 
> shift as
> required by XCrySDen) ---
>
> x lapw1 -p
> x lapwso -p
> x lapw2 -so -fermi -p
>
> I then start the XCrySDEN and select
> File ---> Open WIEN2k ---> Fermi Surface  (hit OK) ---> Render Fermi 
> Surface
> I then got error in reading the  data.
> Note the panel of XCrySDen: Fermi Surface Preparation does not provide 
> the case to run the calculations with spin-orbit coupling, that is,
> "x lapw2 -so -fermi"
>
> If I take off the -p option above, and I can plot the Fermi surface 
> successfully.
> It makes me wonder whether I have missed some steps when -p option is 
> used.
> I do notice that the file case.energy is empty when x lapw1 -p is 
> executed.
> So I try running "x  sumpara -d" after finishing "x lapw2 -so -fermi 
> -p", to no avail.
>
> I searched through the Wien2k archive and could not  find a discussion 
> on this issue.
>
> Your help/advice is appreciated.
>
> Jianxin
>
>
>
>
>
>
>
>
>
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
David A. Tompsett
Quantum Matter Group
Cavendish Laboratory
J. J. Thomson Avenue
Cambridge CB3 0HE
U.K.
Tel: +44 7907 566351 (mobile)
Fax: +44 1223 768140
http://www-qm.phy.cam.ac.uk/

[Wien] Fermi surface in XCrySDen with data from wien2k parallel calculations

[Peter Blaha]

As far as I remember, xcrysden does not support   -so

It wants to read the eigenvalues from a filecase.output1

However, with spin-orbit the program lapwso creates  case.outputso.

Thus, try to fool xcrysden by  cp case.outputso case.output1
(and use a similar trick for parallel calc.)

Jian-Xin Zhu schrieb:
> Dear Prof. Blaha and Wien2k users,
> 
> I searched through the archive again and found Prof. Blaha has suggested 
> using cat case.output1_1 case.output1_2 ... > case.output1
> after the procedure
>> x lapw1 -p
>> x lapwso -p
>> x lapw2 -so -fermi -p
> 
> and render the Fermi surface in xcrysden.
> I will give it a try.
> 
> An issue not related to "-p" option ---
> Even if  I can display the Fermi surface in the Xcrysden for my PM case 
> with spin-orbit coupling,
> the displayed Fermi surface does not make any sense, when I check it 
> with the band spaghetti plot.
> Is this the issue of XCrySDen?
> 
> Also I noticed in the case folder, the case.in1c is empty but the 
> case.in2c is not empty.
> It was just because of the file case.in1c being empty that I failed to 
> run x kgen -so.
> Of course, I also failed to run x lapw1 -c  and x lapwso -c.
> 
> Thanks,
> 
> Jianxin
> 
> 
> 
> 
> 
> 
> On Jan 14, 2010, at 4:10 PM, Jian-Xin Zhu wrote:
> 
>> Dear Prof. Blaha and Wien2k users,
>>
>> I am trying to plot the Fermi surface in XCrySDen for a system with 
>> spin-orbit coupling.
>> After I finish the self-consistency calculations by
>> run_lapw -so -cc 0.0001 -i 40 -p
>>
>> I save the data and start the following to prepare the data for Fermi 
>> surface plotting with XCrySDen (k points have been prepared without 
>> shift as
>> required by XCrySDen) ---
>>
>> x lapw1 -p
>> x lapwso -p
>> x lapw2 -so -fermi -p
>>
>> I then start the XCrySDEN and select
>> File ---> Open WIEN2k ---> Fermi Surface  (hit OK) ---> Render Fermi 
>> Surface
>> I then got error in reading the  data.
>> Note the panel of XCrySDen: Fermi Surface Preparation does not provide 
>> the case to run the calculations with spin-orbit coupling, that is,
>> "x lapw2 -so -fermi"
>>
>> If I take off the -p option above, and I can plot the Fermi surface 
>> successfully.
>> It makes me wonder whether I have missed some steps when -p option is 
>> used.
>> I do notice that the file case.energy is empty when x lapw1 -p is 
>> executed.
>> So I try running "x  sumpara -d" after finishing "x lapw2 -so -fermi 
>> -p", to no avail.
>>
>> I searched through the Wien2k archive and could not  find a discussion 
>> on this issue.
>>
>> Your help/advice is appreciated.
>>
>> Jianxin
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> -- 
> 
> Jian-Xin Zhu, Ph.D
> Theorertical Division, MS B262
> Los Alamos National Laboratory
> Los Alamos, NM 87545
> Phone: (505) 667 2363
> Fax: (505) 665 4063
> Emai: jxzhu at lanl.gov
> Email (backup): physjxzhu at gmail.com
> URL: http://theory.lanl.gov
> 
> 
> 
> 
> 
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] Fermi surface in XCrySDen with data from wien2k parallel calculations

[Jian-Xin Zhu]

Dear Prof. Blaha and Wien2k users,

I searched through the archive again and found Prof. Blaha has  
suggested using cat case.output1_1 case.output1_2 ... > case.output1
after the procedure
> x lapw1 -p
> x lapwso -p
> x lapw2 -so -fermi -p

and render the Fermi surface in xcrysden.
I will give it a try.

An issue not related to "-p" option ---
Even if  I can display the Fermi surface in the Xcrysden for my PM  
case with spin-orbit coupling,
the displayed Fermi surface does not make any sense, when I check it  
with the band spaghetti plot.
Is this the issue of XCrySDen?

Also I noticed in the case folder, the case.in1c is empty but the  
case.in2c is not empty.
It was just because of the file case.in1c being empty that I failed to  
run x kgen -so.
Of course, I also failed to run x lapw1 -c  and x lapwso -c.

Thanks,

Jianxin






On Jan 14, 2010, at 4:10 PM, Jian-Xin Zhu wrote:

> Dear Prof. Blaha and Wien2k users,
>
> I am trying to plot the Fermi surface in XCrySDen for a system with  
> spin-orbit coupling.
> After I finish the self-consistency calculations by
> run_lapw -so -cc 0.0001 -i 40 -p
>
> I save the data and start the following to prepare the data for  
> Fermi surface plotting with XCrySDen (k points have been prepared  
> without shift as
> required by XCrySDen) ---
>
> x lapw1 -p
> x lapwso -p
> x lapw2 -so -fermi -p
>
> I then start the XCrySDEN and select
> File ---> Open WIEN2k ---> Fermi Surface  (hit OK) ---> Render Fermi  
> Surface
> I then got error in reading the  data.
> Note the panel of XCrySDen: Fermi Surface Preparation does not  
> provide the case to run the calculations with spin-orbit coupling,  
> that is,
> "x lapw2 -so -fermi"
>
> If I take off the -p option above, and I can plot the Fermi surface  
> successfully.
> It makes me wonder whether I have missed some steps when -p option  
> is used.
> I do notice that the file case.energy is empty when x lapw1 -p is  
> executed.
> So I try running "x  sumpara -d" after finishing "x lapw2 -so -fermi  
> -p", to no avail.
>
> I searched through the Wien2k archive and could not  find a  
> discussion on this issue.
>
> Your help/advice is appreciated.
>
> Jianxin
>
>
>
>
>
>
>
>
>
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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Jian-Xin Zhu, Ph.D
Theorertical Division, MS B262
Los Alamos National Laboratory
Los Alamos, NM 87545
Phone: (505) 667 2363
Fax: (505) 665 4063
Emai: jxzhu at lanl.gov
Email (backup): physjxzhu at gmail.com
URL: http://theory.lanl.gov

[Wien] Fermi surface in XCrySDen with data from wien2k parallel calculations

[Jian-Xin Zhu]

Dear Prof. Blaha and Wien2k users,

I am trying to plot the Fermi surface in XCrySDen for a system with  
spin-orbit coupling.
After I finish the self-consistency calculations by
run_lapw -so -cc 0.0001 -i 40 -p

I save the data and start the following to prepare the data for Fermi  
surface plotting with XCrySDen (k points have been prepared without  
shift as
required by XCrySDen) ---

x lapw1 -p
x lapwso -p
x lapw2 -so -fermi -p

I then start the XCrySDEN and select
File ---> Open WIEN2k ---> Fermi Surface  (hit OK) ---> Render Fermi  
Surface
I then got error in reading the  data.
Note the panel of XCrySDen: Fermi Surface Preparation does not provide  
the case to run the calculations with spin-orbit coupling, that is,
"x lapw2 -so -fermi"

If I take off the -p option above, and I can plot the Fermi surface  
successfully.
It makes me wonder whether I have missed some steps when -p option is  
used.
I do notice that the file case.energy is empty when x lapw1 -p is  
executed.
So I try running "x  sumpara -d" after finishing "x lapw2 -so -fermi - 
p", to no avail.

I searched through the Wien2k archive and could not  find a discussion  
on this issue.

Your help/advice is appreciated.

Jianxin

[Wien] Fermi surface

[Lo_wan_2005LDA+DMFT]

Dear Ricardo


Thank you very much for your answer. From the userguide I just find "FSGEN" can 
plot the 2 dimension Fermi surface!

Thanks

XW


Dear XW
   The answer is Yes! 
You can get de Fermi Surface with Wien2k.
Regards.
Ricardo
-
-   Dr. Ricardo Faccio
 
  Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
  Facultad de Qu?mica, Universidad de la Rep?blica
   Av. Gral. Flores 2124, C.C. 1157
   C.P. 11800, Montevideo, Uruguay.
  E-mail: rfaccio at fq.edu.uy
  Phone: 598 2 9249859
 598 2 9290705
  Fax:598 2 9241906
  Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
  - Original Message - 
  From: Lo_wan_2005LDA+DMFT 
  To: wien at zeus.theochem.tuwien.ac.at 
  Sent: Sunday, October 12, 2008 3:12 PM
  Subject: [Wien] Fermi surface


  Dear all

  I don't know if WIEN2k can give the Fermi surface?

  Thanks

  XW


_
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[Wien] Fermi surface

[Ricardo Faccio]

Dear XW
Remember that you can use XCrySDen for 3dimensional plot of different
branch's of
The fermi surface.
Best regards
Ricardo
-- 
  -
-   Dr. Ricardo Faccio

  Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
  Facultad de Qu?mica, Universidad de la Rep?blica
   Av. Gral. Flores 2124, C.C. 1157
   C.P. 11800, Montevideo, Uruguay.
  E-mail: rfaccio at fq.edu.uy
  Phone: 598 2 9241860 Int. 109
 598 2 9290705
  Fax:598 2 9241906
  Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm

>
> Dear Ricardo
>
>
> Thank you very much for your answer. From the userguide I just find
> "FSGEN" can plot the 2 dimension Fermi surface!
>
> Thanks
>
> XW
>
> 
> Dear XW
>The answer is Yes!
> You can get de Fermi Surface with Wien2k.
> Regards.
> Ricardo
> -
> -   Dr. Ricardo Faccio
>
>   Mail: Cryssmat-Lab., C??tedra de F??sica, DETEMA
>   Facultad de Qu??mica, Universidad de la Rep??blica
>Av. Gral. Flores 2124, C.C. 1157
>C.P. 11800, Montevideo, Uruguay.
>   E-mail: rfaccio at fq.edu.uy
>   Phone: 598 2 9249859
>  598 2 9290705
>   Fax:598 2 9241906
>   Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
>   - Original Message -
>   From: Lo_wan_2005LDA+DMFT
>   To: wien at zeus.theochem.tuwien.ac.at
>   Sent: Sunday, October 12, 2008 3:12 PM
>   Subject: [Wien] Fermi surface
>
>
>   Dear all
>
>   I don't know if WIEN2k can give the Fermi surface?
>
>   Thanks
>
>   XW
>
>
> _
> 
> http://im.live.cn/Share/18.htm___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

[Wien] Fermi surface

[Lo_wan_2005LDA+DMFT]

Dear all

I don't know if WIEN2k can give the Fermi surface?

Thanks

XW

_
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http://im.live.cn/emoticons/?ID=6
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[Wien] Fermi surface

[Ricardo Faccio]

Dear XW
   The answer is Yes! 
You can get de Fermi Surface with Wien2k.
Regards.
Ricardo
-
-   Dr. Ricardo Faccio
 
  Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
  Facultad de Qu?mica, Universidad de la Rep?blica
   Av. Gral. Flores 2124, C.C. 1157
   C.P. 11800, Montevideo, Uruguay.
  E-mail: rfaccio at fq.edu.uy
  Phone: 598 2 9249859
 598 2 9290705
  Fax:598 2 9241906
  Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
  - Original Message - 
  From: Lo_wan_2005LDA+DMFT 
  To: wien at zeus.theochem.tuwien.ac.at 
  Sent: Sunday, October 12, 2008 3:12 PM
  Subject: [Wien] Fermi surface


  Dear all

  I don't know if WIEN2k can give the Fermi surface?

  Thanks

  XW


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