Re: [Wien] [SPAM?] Supercell/surface construction

[Peter Blaha]

Please, read the usersguide.

It says, that R (rhombohedral) cells will be first converted into H 
(hexagonal cells, which is 3x bigger and corresponds to the conventional 
(not the primitive) cell.


When you run supercell again with the new struct file, you can form a 
cell with more layers and add some vacuum.


PS: A vacuum of 60 Ang is nonsense. Use 30 bohr for the vacuum.

Am 25.05.2023 um 09:22 schrieb Burhan Ahmed:


Dear Sir,

I am running wien2k_23.2 on a i7 machine having 8 cores with ubuntu as 
OS along with intel oneapi compiler.


I am trying to construct a surface structure of 6 quintuple layers of 
Bi2Te3 Topological insulator having space group 166-R3m with vacuum of 
60 ang. Whenever I execute the x supercell/supercell command and 
completes the mentioned steps, I got the super_structure, but the when 
I visualizes it , it shows the same structure and also number of atoms 
increases but the atoms in the unit cell remains the same.


The case.struct is

Bi2Te3

R    3 166_R-3m

 RELA

  8.208428  8.208428 56.784881 90.00 90.00120.00

ATOM  -1: X=0.39917337 Y=0.39917337 Z=0.39917337

  MULT= 2  ISPLIT= 4

  -1: X=0.60082663 Y=0.60082663 Z=0.60082663

Bi1    NPT=  781  R0=0.0500 RMT= 2.5000   Z:  83.0

 1.000 0.000 0.000

 0.000 1.000 0.000

 0.000 0.000 1.000

ATOM  -2: X=0. Y=0. Z=0.

  MULT= 1  ISPLIT= 4

Se1    NPT=  781  R0=0.5000 RMT= 2.5000   Z:  34.0

 1.000 0.000 0.000

 0.000 1.000 0.000

 0.000 0.000 1.000

ATOM  -3: X=0.21434733 Y=0.21434733 Z=0.21434733

  MULT= 2  ISPLIT= 4

  -3: X=0.78565267 Y=0.78565267 Z=0.78565267

Se2    NPT=  781  R0=0.5000 RMT= 2.5000   Z:  34.0

 1.000 0.000 0.000

 0.000 1.000 0.000

 0.000 0.000 1.000

  12  NUMBER OF SYMMETRY OPERATIONS

-1 0 0 0.

 0-1 0 0.

 0 0-1 0.

   1

-1 0 0 0.

 0 0-1 0.

 0-1 0 0.

   2

 0-1 0 0.

-1 0 0 0.

 0 0-1 0.

   3

 0 0-1 0.

-1 0 0 0.

 0-1 0 0.

   4

 0-1 0 0.

 0 0-1 0.

-1 0 0 0.

   5

 0 0-1 0.

 0-1 0 0.

-1 0 0 0.

   6

 0 0 1 0.

 0 1 0 0.

 1 0 0 0.

   7

 0 1 0 0.

 0 0 1 0.

 1 0 0 0.

   8

 0 0 1 0.

 1 0 0 0.

 0 1 0 0.

   9

 0 1 0 0.

 1 0 0 0.

 0 0 1 0.

  10

 1 0 0 0.

 0 0 1 0.

 0 1 0 0.

  11

 1 0 0 0.

 0 1 0 0.

 0 0 1 0.

  12

And the case_super.struct is

Bi2Te3

H   LATTICE,NONEQUIV. ATOMS  9

MODE OF CALC=RELA unit=

  8.208428  8.208428 56.784881 90.00 90.00120.00

ATOM   1: X=0. Y=0. Z=0.39917337

  MULT= 2  ISPLIT= 4

ATOM   1: X=0. Y=0. Z=0.60082663

Bi NPT=  781  R0=0.0500 RMT= 2.5000   Z: 83.0

LOCAL ROT MATRIX:    1.000 0.000 0.000

 0.000 1.000 0.000

 0.000 0.000 1.000

ATOM   2: X=0. Y=0.6667 Z=0.06584004

  MULT= 2  ISPLIT= 4

ATOM   2: X=0. Y=0.6667 Z=0.26749330

Bi NPT=  781  R0=0.0500 RMT= 2.5000   Z: 83.0

LOCAL ROT MATRIX:    1.000 0.000 0.000

 0.000 1.000 0.000

 0.000 0.000 1.000

ATOM   3: X=0.6667 Y=0. Z=0.73250670

  MULT= 2  ISPLIT= 4

ATOM   3: X=0.6667 Y=0. Z=0.93415996

Bi NPT=  781  R0=0.0500 RMT= 2.5000   Z: 83.0

LOCAL ROT MATRIX:    1.000 0.000 0.000

 0.000 1.000 0.000

 0.000 0.000 1.000

ATOM   4: X=0. Y=0. Z=0.

  MULT= 1      ISPLIT= 4

Se NPT=  781  R0=0.5000 RMT= 2.5000   Z: 34.0

LOCAL ROT MATRIX:    1.000 0.000 0.000

 0.000 1.000 0.000

 0.000 0.000 1.000

ATOM   5: X=0. Y=0.6667 Z=0.6667

  MULT= 1  ISPLIT= 4

Se NPT=  781  R0=0.5000 RMT= 2.5000   Z: 34.0

LOCAL ROT MATRIX:    1.000 0.000 0.000

 0.000 1.000 0.000

 0.000 0.000 1.000

ATOM   6: X=0.6667 Y=0. Z=0.

  MULT= 1  ISPLIT= 4

Se NPT=  781  R0=0.5000 RMT= 2.5000   Z: 34.0

LOCAL ROT MATRIX:    1.000 0.000 

[Wien] [SPAM?] Supercell/surface construction

[Burhan Ahmed]

Dear Sir, I am running wien2k_23.2 on a i7 machine having 8 cores with ubuntu as OS along with intel oneapi compiler.I am trying to construct a surface structure of 6 quintuple layers of Bi2Te3 Topological insulator having space group 166-R3m with vacuum of 60 ang. Whenever I execute the x supercell/supercell command and completes the mentioned steps, I got the super_structure, but the when I visualizes it , it shows the same structure and also number of atoms increases but the atoms in the unit cell remains the same.   The case.struct is Bi2Te3 R    3 166_R-3m     RELA    8.208428  8.208428 56.784881 90.00 90.00120.00ATOM  -1: X=0.39917337 Y=0.39917337 Z=0.39917337     MULT= 2  ISPLIT= 4     -1: X=0.60082663 Y=0.60082663 Z=0.60082663   Bi1    NPT=  781  R0=0.0500 RMT=    2.5000   Z:  83.0   1.000 0.000 0.000  0.000 1.000 0.000  0.000 0.000 1.000 ATOM  -2: X=0. Y=0. Z=0.     MULT= 1  ISPLIT= 4   Se1    NPT=  781  R0=0.5000 RMT=    2.5000   Z:  34.0   1.000 0.000 0.000  0.000 1.000 0.000  0.000 0.000 1.000 ATOM  -3: X=0.21434733 Y=0.21434733 Z=0.21434733     MULT= 2  ISPLIT= 4     -3: X=0.78565267 Y=0.78565267 Z=0.78565267   Se2    NPT=  781  R0=0.5000 RMT=    2.5000   Z:  34.0   1.000 0.000 0.000  0.000 1.000 0.000  0.000 0.000 1.000   12  NUMBER OF SYMMETRY OPERATIONS    -1 0 0 0.   0-1 0 0.   0 0-1 0.     1   -1 0 0 0.   0 0-1 0.   0-1 0 0.     2    0-1 0 0.  -1 0 0 0.   0 0-1 0.     3    0 0-1 0.  -1 0 0 0.   0-1 0 0.     4    0-1 0 0.   0 0-1 0.      -1 0 0 0.     5    0 0-1 0.   0-1 0 0.  -1 0 0 0.     6    0 0 1 0.   0 1 0 0.   1 0 0 0.     7    0 1 0 0.   0 0 1 0.   1 0 0 0.     8 

[Wien] [SPAM?] Re: same k vector, different eigenvectors

[曹迎迎]

Dear Prof. Marks,

  Thank you for your advise. 

  I am using WIEN2k(21.1) + ifort(composer_se_2013.0.079) + mkl (11.0.0.079), 
which is compiled by using the options: 

"-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume 
buffered_io -I$(MKLROOT)/include -qopenmp -L$(MKLROOT)/lib/intel64 -lpthread 
-lm -ldl -liomp5 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core". ELPA is not 
being used. And I am running the 'runsp' coommand in the single mode, not the 
mpi parallel mode, with k-point parallel only.

  I have checked the case.output1up/dn and the case.outputso files, all the 
parameters about the basis are same. 

  Best regards,

  Yingying Cao


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Re: [Wien] [SPAM?] Re: same k vector, different eigenvectors

[Peter Blaha]

Hi,

In essence, it seems unproblematic.

I don't think that the usage of the momentum matrix elements is 
invalidated by these observations. These phases must cancel out somewhere.


I know from the mstar code, which uses them, that it is fine.

I don't know about transverse conductivity.

For Berry phases we use the Berrypi module, which uses matrix elements 
from w2wannier.


Regards
Peter Blaha

Am 26.04.2023 um 11:11 schrieb 曹迎迎:

Dear Prof. Blaha,

   Thank you for your prompt reply.

   I currently use ifort + mkl (composer_se_2013.0.079).

The difference between the two momentum matrices is in the same order of 
magnitude as the momentum matrix itself, so it does not seem like noise. 
The momentum matrix for 2-kpt case is as follows:


...

    KP:     1 NEMIN NEMAX :     1   28 dE: -10.0   3.0 K:       101

  1  1  2.250347E-16  5.044130E-19  1.784245E-16 -5.197770E-19  
1.112087E-15 -3.976961E-18    0.
  1  2 -7.138923E-17 -1.592665E-17 -2.366714E-17  3.086282E-17 
-2.926389E-17  4.154997E-17    0.19969467
  1  3  3.840733E-01  1.521339E-01  1.521339E-01 -3.840733E-01  
6.435560E-13 -6.350574E-13    2.43558099
  1  4 -3.607201E-13 -3.502108E-13 -8.289942E-13 -8.124813E-13  
4.113744E-01  3.991154E-01    2.46843878
  1  5  2.049534E-01 -3.719653E-01  3.719653E-01  2.049534E-01  
9.441647E-13  1.008950E-13    2.52112809
  1  6 -1.015254E-13 -9.906789E-14 -2.730212E-13 -2.625597E-13  
1.258610E-01  1.221065E-01    2.65672779

...,

while the one for 101-kpt case is

...

    KP:     4 NEMIN NEMAX :     1   28 dE: -10.0   3.0 K:       101
  1  1  3.804507E-16  1.545496E-19  3.073192E-16 -1.485961E-19 
-1.441558E-15 -8.622593E-20    0.
  1  2 -9.188564E-17  1.787862E-17 -1.536060E-16 -2.111259E-17  
7.786885E-18  3.037665E-17    0.19969467
  1  3  6.091761E-04  4.131061E-01  4.131061E-01 -6.091761E-04  
1.374420E-12  1.209410E-12    2.43558099
  1  4 -1.420821E-12  8.882743E-13 -1.590622E-12  9.956160E-13  
4.859826E-01 -3.038798E-01    2.46843878
  1  5 -3.935275E-01  1.596876E-01 -1.596876E-01 -3.935275E-01 
-1.655225E-12 -7.933061E-13    2.52112809
  1  6 -4.270845E-13  2.667982E-13 -4.438459E-13  2.776656E-13  
1.486812E-01 -9.297802E-02    2.65672779



  However, it appears that the symmetrized squared momentum matrix 
elements do have only numerical noise. They are:


...

    KP:     1 NEMIN NEMAX :     1   28 dE: -10.0   3.0 K:       101

       1   1 0.412382E-31 0.412382E-31 0.123675E-29 0.00E+00 
0.00E+00 0.00E+00
       1   2 0.343136E-32 0.343136E-32 0.258278E-32 
0.00E+00-0.106911E-49 0.00E+00
       1   3 0.170657E+00 0.170657E+00 0.817462E-24 0.00E+00 
0.00E+00 0.00E+00
       1   4 0.800062E-24 0.800062E-24 0.328522E+00 
0.00E+00-0.315544E-29 0.00E+00
       1   5 0.180364E+00 0.180364E+00 0.901627E-24 0.00E+00 
0.157772E-29 0.00E+00
       1   6 0.818000E-25 0.818000E-25 0.307510E-01 0.00E+00 
0.00E+00 0.00E+00

...

and

...

    KP:     4 NEMIN NEMAX :     1   28 dE: -10.0   3.0 K:       101

       1   1 0.119594E-30 0.119594E-30 0.207809E-29 0.00E+00 
0.547382E-47 0.00E+00
       1   2 0.164016E-31 0.164016E-31 0.983377E-33 0.00E+00 
0.00E+00 0.00E+00
       1   3 0.170657E+00 0.170657E+00 0.335170E-23 0.00E+00 
0.00E+00 0.00E+00
       1   4 0.316455E-23 0.316455E-23 0.328522E+00 0.00E+00 
0.00E+00 0.00E+00
       1   5 0.180364E+00 0.180364E+00 0.336911E-23 0.00E+00 
0.00E+00 0.00E+00
       1   6 0.263840E-24 0.263840E-24 0.307510E-01 0.00E+00 
0.00E+00 0.00E+00



I am wondering if this means that i can't calculate the transverse 
conductivity and Berry curvature from the momentum matrix output by OPTIC?


   Thank you for your response and support. I look forward to hearing 
back from you soon.



Best regards,

Yingying Cao




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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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Re: [Wien] [SPAM?] Re: same k vector, different eigenvectors

[Laurence Marks]

The version of fort that you are using is an antique! I certainly suggest
updating to (free) OneAPI. I use 2021.1.1 since the later versions seem
slightly slower. Also, what Wien2k?

In terms of compiler options, I suggest using/adding
-O2 -m64 -msse4.2 -ip -prec-div -r8 -pc80 -fpconstant -prec-sqrt
-fimf-precision=high -no-complex-limited-range -no-fast-transcendentals
-no-ftz -sox -fma

You will have to check if your antique accepts all of these.

Also, how was your Wien2k compiled (details), and are you using elpa? If
you are, how was elpa compiled. What mkl?

N.B., you should check case.output1?? for the relevant vectors to ensure
that there is not something subtly different in the linearization energy.
Then the same for lapwso.

N.N.B., I have not checked what your numbers mean, so I cannot comment on
the accuracy. At best it is 1 part in 10**15, sometimes only 1 part in
10**13.

--
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Wed, Apr 26, 2023, 04:11 曹迎迎  wrote:

> Dear Prof. Blaha,
>
>   Thank you for your prompt reply.
>
>   I currently use ifort + mkl (composer_se_2013.0.079).
>
>   The difference between the two momentum matrices is in the same order
> of magnitude as the momentum matrix itself, so it does not seem like
> noise. The momentum matrix for 2-kpt case is as follows:
>
> ...
>
>KP: 1 NEMIN NEMAX : 1   28 dE: -10.0   3.0 K:   101
>
>  1  1  2.250347E-16  5.044130E-19  1.784245E-16 -5.197770E-19
> 1.112087E-15 -3.976961E-180.
>  1  2 -7.138923E-17 -1.592665E-17 -2.366714E-17  3.086282E-17
> -2.926389E-17  4.154997E-170.19969467
>  1  3  3.840733E-01  1.521339E-01  1.521339E-01 -3.840733E-01
> 6.435560E-13 -6.350574E-132.43558099
>  1  4 -3.607201E-13 -3.502108E-13 -8.289942E-13 -8.124813E-13
> 4.113744E-01  3.991154E-012.46843878
>  1  5  2.049534E-01 -3.719653E-01  3.719653E-01  2.049534E-01
> 9.441647E-13  1.008950E-132.52112809
>  1  6 -1.015254E-13 -9.906789E-14 -2.730212E-13 -2.625597E-13
> 1.258610E-01  1.221065E-012.65672779
> ...,
>
> while the one for 101-kpt case is
>
> ...
>
>KP: 4 NEMIN NEMAX : 1   28 dE: -10.0   3.0 K:   101
>  1  1  3.804507E-16  1.545496E-19  3.073192E-16 -1.485961E-19
> -1.441558E-15 -8.622593E-200.
>  1  2 -9.188564E-17  1.787862E-17 -1.536060E-16 -2.111259E-17
> 7.786885E-18  3.037665E-170.19969467
>  1  3  6.091761E-04  4.131061E-01  4.131061E-01 -6.091761E-04
> 1.374420E-12  1.209410E-122.43558099
>  1  4 -1.420821E-12  8.882743E-13 -1.590622E-12  9.956160E-13
> 4.859826E-01 -3.038798E-012.46843878
>  1  5 -3.935275E-01  1.596876E-01 -1.596876E-01 -3.935275E-01
> -1.655225E-12 -7.933061E-132.52112809
>  1  6 -4.270845E-13  2.667982E-13 -4.438459E-13  2.776656E-13
> 1.486812E-01 -9.297802E-022.65672779
> 
>
>  However, it appears that the symmetrized squared momentum matrix
> elements do have only numerical noise. They are:
>
> ...
>
>KP: 1 NEMIN NEMAX : 1   28 dE: -10.0   3.0 K:   101
>
>   1   1 0.412382E-31 0.412382E-31 0.123675E-29 0.00E+00
> 0.00E+00 0.00E+00
>   1   2 0.343136E-32 0.343136E-32 0.258278E-32
> 0.00E+00-0.106911E-49 0.00E+00
>   1   3 0.170657E+00 0.170657E+00 0.817462E-24 0.00E+00
> 0.00E+00 0.00E+00
>   1   4 0.800062E-24 0.800062E-24 0.328522E+00
> 0.00E+00-0.315544E-29 0.00E+00
>   1   5 0.180364E+00 0.180364E+00 0.901627E-24 0.00E+00
> 0.157772E-29 0.00E+00
>   1   6 0.818000E-25 0.818000E-25 0.307510E-01 0.00E+00
> 0.00E+00 0.00E+00
> ...
>
> and
>
> ...
>
>KP: 4 NEMIN NEMAX : 1   28 dE: -10.0   3.0 K:   101
>
>   1   1 0.119594E-30 0.119594E-30 0.207809E-29 0.00E+00
> 0.547382E-47 0.00E+00
>   1   2 0.164016E-31 0.164016E-31 0.983377E-33 0.00E+00
> 0.00E+00 0.00E+00
>   1   3 0.170657E+00 0.170657E+00 0.335170E-23 0.00E+00
> 0.00E+00 0.00E+00
>   1   4 0.316455E-23 0.316455E-23 0.328522E+00 0.00E+00
> 0.00E+00 0.00E+00
>   1   5 0.180364E+00 0.180364E+00 0.336911E-23 0.00E+00
> 0.00E+00 0.00E+00
>   1   6 0.263840E-24 0.263840E-24 0.307510E-01 0.00E+00
> 0.00E+00 0.00E+00
> 
>
> I am wondering if this means that i can't calculate the transverse
> conductivity and Berry curvature from the momentum matrix output by OPTIC?
>
>   Thank you for your response and support. I look forward to hearing back
> from you soon.
>
>
> Best regards,
>
> Yingying Cao
>
>
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>

[Wien] [SPAM?] Re: same k vector, different eigenvectors

[曹迎迎]

Dear Prof. Blaha,

  Thank you for your prompt reply. 

  I currently use ifort + mkl (composer_se_2013.0.079). 

  The difference between the two momentum matrices is in the same order of 
magnitude as the momentum matrix itself, so it does not seem like noise. The 
momentum matrix for 2-kpt case is as follows:

...

   KP: 1 NEMIN NEMAX : 1   28 dE: -10.0   3.0 K:   101

 1  1  2.250347E-16  5.044130E-19  1.784245E-16 -5.197770E-19  1.112087E-15 
-3.976961E-180.
 1  2 -7.138923E-17 -1.592665E-17 -2.366714E-17  3.086282E-17 -2.926389E-17  
4.154997E-170.19969467
 1  3  3.840733E-01  1.521339E-01  1.521339E-01 -3.840733E-01  6.435560E-13 
-6.350574E-132.43558099
 1  4 -3.607201E-13 -3.502108E-13 -8.289942E-13 -8.124813E-13  4.113744E-01  
3.991154E-012.46843878
 1  5  2.049534E-01 -3.719653E-01  3.719653E-01  2.049534E-01  9.441647E-13  
1.008950E-132.52112809
 1  6 -1.015254E-13 -9.906789E-14 -2.730212E-13 -2.625597E-13  1.258610E-01  
1.221065E-012.65672779
...,

while the one for 101-kpt case is 


...

   KP: 4 NEMIN NEMAX : 1   28 dE: -10.0   3.0 K:   101
 1  1  3.804507E-16  1.545496E-19  3.073192E-16 -1.485961E-19 -1.441558E-15 
-8.622593E-200.
 1  2 -9.188564E-17  1.787862E-17 -1.536060E-16 -2.111259E-17  7.786885E-18  
3.037665E-170.19969467
 1  3  6.091761E-04  4.131061E-01  4.131061E-01 -6.091761E-04  1.374420E-12  
1.209410E-122.43558099
 1  4 -1.420821E-12  8.882743E-13 -1.590622E-12  9.956160E-13  4.859826E-01 
-3.038798E-012.46843878
 1  5 -3.935275E-01  1.596876E-01 -1.596876E-01 -3.935275E-01 -1.655225E-12 
-7.933061E-132.52112809
 1  6 -4.270845E-13  2.667982E-13 -4.438459E-13  2.776656E-13  1.486812E-01 
-9.297802E-022.65672779


 However, it appears that the symmetrized squared momentum matrix elements do 
have only numerical noise. They are:

...

   KP: 1 NEMIN NEMAX : 1   28 dE: -10.0   3.0 K:   101

  1   1 0.412382E-31 0.412382E-31 0.123675E-29 0.00E+00 0.00E+00 
0.00E+00
  1   2 0.343136E-32 0.343136E-32 0.258278E-32 0.00E+00-0.106911E-49 
0.00E+00
  1   3 0.170657E+00 0.170657E+00 0.817462E-24 0.00E+00 0.00E+00 
0.00E+00
  1   4 0.800062E-24 0.800062E-24 0.328522E+00 0.00E+00-0.315544E-29 
0.00E+00
  1   5 0.180364E+00 0.180364E+00 0.901627E-24 0.00E+00 0.157772E-29 
0.00E+00
  1   6 0.818000E-25 0.818000E-25 0.307510E-01 0.00E+00 0.00E+00 
0.00E+00
...

and 

...

   KP: 4 NEMIN NEMAX : 1   28 dE: -10.0   3.0 K:   101

  1   1 0.119594E-30 0.119594E-30 0.207809E-29 0.00E+00 0.547382E-47 
0.00E+00
  1   2 0.164016E-31 0.164016E-31 0.983377E-33 0.00E+00 0.00E+00 
0.00E+00
  1   3 0.170657E+00 0.170657E+00 0.335170E-23 0.00E+00 0.00E+00 
0.00E+00
  1   4 0.316455E-23 0.316455E-23 0.328522E+00 0.00E+00 0.00E+00 
0.00E+00
  1   5 0.180364E+00 0.180364E+00 0.336911E-23 0.00E+00 0.00E+00 
0.00E+00
  1   6 0.263840E-24 0.263840E-24 0.307510E-01 0.00E+00 0.00E+00 
0.00E+00


I am wondering if this means that i can't calculate the transverse conductivity 
and Berry curvature from the momentum matrix output by OPTIC?

  Thank you for your response and support. I look forward to hearing back from 
you soon.




Best regards,

Yingying Cao





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Re: [Wien] [SPAM?] Re: [SPAM?] same k vector, different eigenvectors

[Peter Blaha]

Hi,

I think this difference is numerics, probably from the mkl.

Do you use ifort + mkl (which version) ??

It would be interesting to

i) use gfortran + openblas
ii)   gfortran + self-compiled blas/lapack (from fortran sources) - will 
be very slow
iii) use compiler options with increased precision or no optimization 
(-O0). I think our default ifort options do not fully explore machine 
precision but speed. Laurence Marks may know better than me how to set 
compilation parameters with increased precision.


Are the momentum matrix elements very different or also only with 
numerical noise ?


Actually I think that they can be different, only the squared mommat 
elements should be fine (not sure about this statement).


Best regards
Peter


Am 26.04.2023 um 05:25 schrieb 曹迎迎:

Dear Prof. Blaha,

   Thank you for your reply.

   I have checked the eigenvalue and made sure that it is not 
degenerate. Actually, the second eigenvalue is -5.633 and differs from 
the first value -5.833 by about 0.2 Ry.


   I undersatand the phase freedom of eigenvactor, but it seems like 
that the difference not only came from diagonalization. After trace back 
the output of the program, i find that the Hamiltonian matrix elements 
are not the same. In the 2-kpt case, the Hamiltonian(HS) given by hamilt 
in lapw1 is


...

  -0.296635514229139      -0.296635514229139      -7.955504967907867E-003
...,

while in the 101-kpt case, it is

...

  -0.296635514229139      -0.296635514229139      -7.955504967907853E-003


Is this a numerical error? Or did i do something wrong?

   In fact , I want to get finally the momment matrix case.mommat by the 
OPTIC module. And i find that the two mommat files are different to each 
other at the same k vector from two klists. That is why i check the 
eigenvectors. If there is only the phase freedom in the eigenvector, 
does it affect the momment matrix?


   Once again, thank you for your response and support. I look forward 
to hearing back from you soon.


   Best regards, Yingying Cao


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[Wien] [SPAM?] Re: [SPAM?] same k vector, different eigenvectors

[曹迎迎]

Dear Prof. Blaha,

  Thank you for your reply. 

  I have checked the eigenvalue and made sure that it is not degenerate. 
Actually, the second eigenvalue is -5.633 and differs from the first value 
-5.833 by about 0.2 Ry.

  I undersatand the phase freedom of eigenvactor, but it seems like that the 
difference not only came from diagonalization. After trace back the output of 
the program, i find that the Hamiltonian matrix elements are not the same. In 
the 2-kpt case, the Hamiltonian(HS) given by hamilt in lapw1 is

 ...

 -0.296635514229139  -0.296635514229139  -7.955504967907867E-003
...,

while in the 101-kpt case, it is

...

 -0.296635514229139  -0.296635514229139  -7.955504967907853E-003


Is this a numerical error? Or did i do something wrong?

  In fact , I want to get finally the momment matrix case.mommat by the OPTIC 
module. And i find that the two mommat files are different to each other at the 
same k vector from two klists. That is why i check the eigenvectors. If there 
is only the phase freedom in the eigenvector, does it affect the momment matrix?

  Once again, thank you for your response and support. I look forward to 
hearing back from you soon.

  Best regards, Yingying Cao___
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Re: [Wien] [SPAM?] same k vector, different eigenvectors

[Peter Blaha]

Two possible explanations, which depends on the diagonalization:

a) You have degenerate eigenvalues. In that case any linear combination 
of the 2 (or 3) vectors are again a proper solution.


b) The eigenvectors are determined only up to a phase exp^(i phi), which 
depends on the diagonalization. It will very often change.


Conclusion: The complex eigenvector is not a quantity which you can 
easily compare.
Any property you calculate from that vectors (density, partial charges, 
...), however, should be the same.



Am 20.04.2023 um 11:07 schrieb 曹迎迎 via Wien:

Dear all,

I am runing a one-step calculation to get the eigenvector of 
ferromagnetic BCC-Fe at k=(1,1,1) from a self-consistent charge density. 
The command used is ' runsp_lapw -so -p -s lapw1 -e lapwso'.



First i get the self-consistent charge density by using 'runsp_lapw -ec 
0.0001 -cc 0.0001 -p -i 100 -so'. Then i copy the scf results to two 
directories and change the klist respectively. In one directory, i use 
only two k-points (0,0,0) and (1,1,1) in klist as:



          1         0         0         0         1  1.0 -7.0  1.5  
    1 k, div: (  1  1  1)

          2        10        10        10        10  1.0
END,


and in another directory i use101 k-points including (1,1,1) as:


...

         99        10         9         9        10  8.0
        100        10         8        10        10  4.0
        101        10        10        10        10  1.0
END.


As a consequence, I get two results about eigenvectors at k=(1,1,1) in 
these two directory. I find that the two results are not identical. In 
the 2-kpts case, the lowest eigenvalue and eigenvector in vectorsoup 
file is:



            1  -5.83325860040616
  -0.149115553408975       5.906541789778055E-002 -0.149115710346805
   5.906548006164127E-002 -0.149115710346904       5.906548006168073E-002
  -0.149115710346889       5.906548006167468E-002 -0.149115710346984
   5.906548006171229E-002 -0.149115553409014       5.906541789779599E-002
...,


while in the 101-kpts case, it is:


            1  -5.83325860040616
  -2.301711645066824E-004  0.160387402501481      -2.301714067522111E-004
   0.160387571302459      -2.301714067523196E-004  0.160387571302571
  -2.301714067523697E-004  0.160387571302556      -2.301714067524974E-004
   0.160387571302664      -2.301711645069168E-004  0.160387402501536



In my understanding, the hamiltonian is only k-dependent but not k-mesh 
denpendent. So i should get the same hamiltonian in the two directories 
at same k-point, so as the eigenvector. Did i do something wrong? Orwhat 
misunderstanding do i have? If not, why are not the eigenvectors exactly 
the same?



I am wondering if anyone has encountered a similar issue or has any 
insights on why this may be happening. Any suggestions or advise would 
be greatly appreciated.


Thank you in advance.

Best regards, Yingying Cao


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--
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Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
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[Wien] [SPAM?] same k vector, different eigenvectors

[曹迎迎 via Wien]

Dear all,

I am runing a one-step calculation to get the eigenvector of ferromagnetic 
BCC-Fe at k=(1,1,1) from a self-consistent charge density. The command used is 
' runsp_lapw -so -p -s lapw1 -e lapwso'.




First i get the self-consistent charge density by using 'runsp_lapw -ec 0.0001 
-cc 0.0001 -p -i 100 -so'. Then i copy the scf results to two directories and 
change the klist respectively. In one directory, i use only two k-points 
(0,0,0) and (1,1,1) in klist as:




 1 0 0 0 1  1.0 -7.0  1.5 1 k, 
div: (  1  1  1)
 210101010  1.0
END,




and in another directory i use101 k-points including (1,1,1) as:




...

9910 9 910  8.0
   10010 81010  4.0
   10110101010  1.0
END.




As a consequence, I get two results about eigenvectors at k=(1,1,1) in these 
two directory. I find that the two results are not identical. In the 2-kpts 
case, the lowest eigenvalue and eigenvector in vectorsoup file is:




   1  -5.83325860040616
 -0.149115553408975   5.906541789778055E-002 -0.149115710346805
  5.906548006164127E-002 -0.149115710346904   5.906548006168073E-002
 -0.149115710346889   5.906548006167468E-002 -0.149115710346984
  5.906548006171229E-002 -0.149115553409014   5.906541789779599E-002
...,





while in the 101-kpts case, it is:




   1  -5.83325860040616
 -2.301711645066824E-004  0.160387402501481  -2.301714067522111E-004
  0.160387571302459  -2.301714067523196E-004  0.160387571302571
 -2.301714067523697E-004  0.160387571302556  -2.301714067524974E-004
  0.160387571302664  -2.301711645069168E-004  0.160387402501536





In my understanding, the hamiltonian is only k-dependent but not k-mesh 
denpendent. So i should get the same hamiltonian in the two directories at same 
k-point, so as the eigenvector. Did i do something wrong? Or what 
misunderstanding do i have? If not, why are not the eigenvectors exactly the 
same?




I am wondering if anyone has encountered a similar issue or has any insights on 
why this may be happening. Any suggestions or advise would be greatly 
appreciated.

Thank you in advance. 

Best regards, Yingying Cao___
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[Wien] [SPAM?] Re: Getting "Segmentation fault / execvp" error when running WIEN2k_23.2 in parallel

[Laurence Marks]

I am 99% certain it is not a problem with how Wien2k launches mpi.

For certain your .machines file is dubious, the lines should be:
lapw0:c305-005:1
1:c305-005:1

Or

lapw0:c305-005:1 c305-005:1
1:c305-005:1 c305-005:1

Not entries twice, and one without the ":". (N.B. for Peter, there is a bug
if one has nodeX:4 nodeY without the ":" in the second case, I found this a
couple of days ago. The reverse may also fail.)

If this is not it, then I suspect it is something in how you are launching
mpi, whether you have different compilations (e.g. mpif90 or gcc/gfortran
mixed with ifort/mkl) or similar. Unfortunately there are a LOT of entries
in a google search:

https://www.google.com/search?q=Segmentation+fault%3A+invalid+permissions+for+mapped+object=1C1RXQR_enUS997US997=chrome=UTF-8

What compilers/options were used for fftw3, Wien2k & what mkl/scalapack
libraries & bindings?

N.B., I have not used tacc for some years, but someone else on the list
might have.

On Thu, Mar 23, 2023 at 1:14 PM Brian Lee  wrote:

> Hello WIEN2k users/developers,
>
> I am a graduate student at UT Austin in the MS program and would like to
> test
>
> WIEN2k_23.2 using various parallelization schemes. When I try to run
> “run_lapw -p” with the default MPI run command suggested during siteconfig
> along with a .machines file/job script that requests 2 processors per lapw0
> and/or 2 processors per kpt, I receive the following error:
>
> [c302-005:191113:0:191113] Caught signal 11 (Segmentation fault: invalid
> permissions for mapped object at address 0x14a9ed892798)
>
> [c302-005:191112:0:191112] Caught signal 11 (Segmentation fault: invalid
> permissions for mapped object at address 0x145a05e75798)
>
>  backtrace (tid: 191113) 
>
>  0 0x00012ce0 __funlockfile()  :0
>
>  1 0x0033c798 ???()
> /scratch/tacc/apps/intel19/impi19_0/fftw3/3.3.10/lib/libfftw3.so.3:0
>
> =
>
-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
https://scholar.google.com/citations?user=zmHhI9gJ=en

"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
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[Wien] [SPAM?] Re: illegal character: N in optimize job

[Laurence Marks]

Also, the output of Check-mixing is often useful.

On Wed, Mar 15, 2023 at 4:04 PM Peter Blaha 
wrote:

>  > :CHARGE convergence:  0 0.01 94.5554737
>
> Such a large :DIS means that something is wrong.
>
> It could be the starting density for this structure (volume) is very bad
> or some other mistake.
> Did you make a complete scf for some other volume without problems ?
>
> I also do not understand your dayfile.
> In lapw1 there is only one line:
> irene4046 k=68user=0.139  wallclock=446.43
> in lapw2 there are 2 lines ???
>
> What is your .machines file ?
>
> Check:NEC01  and :ENE, :WAR
>
> --
> A first guess to try:
>
> x dstart
> optimize.job
>
>
> Am 15.03.2023 um 20:52 schrieb pboulet:
> > Hello,
> >
> > I am trying to optimize a cubic structure with the version 23.2. At the
> > end of the first step of the SCF (1st structure), I get the following
> error:
> > (standard_in) 1: illegal character: N
> >
> >
> > I wonder if I make a mistake or not. There are old emails (2010-2011) in
> > the mailing-list with similar messages, but they seem to relate to MacOS
> > while I am running the job on a linux supercomputer.
> >
> >
> > The *.error files are all empty.
> >
> > The case.dayfile contains:
> >  start   (Wed Mar 15 18:48:44 CET 2023) with lapw0 (40/99 to go)
> >
> >  cycle 1 (Wed Mar 15 18:48:44 CET 2023)  (40/99 to go)
> >
> >  >   lapw0   -p  (18:48:44) starting parallel lapw0 at Wed Mar
> > 15 18:48:44 CET 2023
> >  .machine0 : 6 processors
> > 0.134u 0.152s 0:12.26 2.2%  0+0k 32+120io 0pf+0w
> >  >   lapw1  -p   -c  (18:48:56) starting parallel lapw1 at Wed Mar
> > 15 18:48:57 CET 2023
> > ->  starting parallel LAPW1 jobs at Wed Mar 15 18:48:57 CET 2023
> > running LAPW1 in parallel mode (using .machines)
> > Summary of lapw1para:
> > irene4046 k=68user=0.139  wallclock=446.43
> > 1.426u 2.104s 4:59.35 1.1%  0+0k 136+496io 1pf+0w
> >  >   lapw2 -p -c (18:53:56) running LAPW2 in parallel mode
> >irene4046 0.082u 0.042s 0:38.98 0.3% 0+0k 0+32io 0pf+0w
> >irene4046 0.064u 0.062s 1:11.18 0.1% 0+0k 8+32io 0pf+0w
> > Summary of lapw2para:
> > irene4046 user=0.146  wallclock=110.16
> > 0.981u 0.592s 1:15.49 2.0%  0+0k 10088+10672io 0pf+0w
> >  >   lcore   (18:55:12) 0.112u 0.032s 0:00.76 18.4%  0+0k 2856+856io
> > 0pf+0w
> >  >   mixer   (18:55:13) 0.099u 0.057s 0:00.78 17.9%  0+0k
> > 4520+8064io 0pf+0w
> > :ENERGY convergence:  0 0.0001 2.02451855
> > :CHARGE convergence:  0 0.01 94.5554737
> >
> >  >   stop error
> >
> > I can see this error in a log file:
> > ERROR status in Cu12Sb4S13_vol0.50
> >
> >
> > There is a ‘tmp1247146’ file present in the directory that contains:
> > 0.0
> >  NaN
> >  NaN
> >  NaN
> > 246361.85088
> >
> >
> > Any hints would be welcome.
> >
> > Thank you
> > Pascal
> >
> >
> >
> > Pascal Boulet
> > —
> > /Professor in computational materials chemistry - DEPARTMENT OF
> CHEMISTRY/
> > University of Aix-Marseille - Avenue Escadrille Normandie Niemen -
> > F-13013 Marseille - FRANCE
> > Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
> > Email : pascal.bou...@univ-amu.fr 
> >
> >
> >
> >
> >
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
> --
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300
> Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -
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>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
https://scholar.google.com/citations?user=zmHhI9gJ=en

"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
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[Wien] [SPAM?] Re: compiling the WIEN2k 23.1 version

[Laurence Marks]

Did you update your mkl? Did you compile lapack yourself?

As I said before, this is normally a user error. Send one of them to my
private email and I will look, beyond that I have no clue.

On Tue, Mar 14, 2023 at 12:07 PM delamora  wrote:

> Thanks Prof. Marks,
>
> I ran the simple Na BCC and I got
>  Cholesky INFO =   87
>
> Then Lu Hex
>  Cholesky INFO =  136
>
> also Cu FCC
> Cholesky INFO =   28
>
> So there is something wrong. Before I could run Na and Cu without problem.
> I am not mixing 17.1 with 23.1, I just want to fix this problem before I
> go forward.
>
> Pablo
>
> --
> *De:* Wien  en nombre de
> Laurence Marks 
> *Enviado:* lunes, 13 de marzo de 2023 10:46 p. m.
> *Para:* A Mailing list for WIEN2k users 
> *Asunto:* Re: [Wien] compiling the WIEN2k 23.1 version
>
> This is 95% not an indication of something wrong with your computer. The
> error is indicating that the 87th row/column of your Hamiltonian is too
> similar to another, so the Cholesky decomposition is failing. This most
> often occurs if you have a mistake in your case.in1 file, where some of the
> linearization energies are too close. If you have a bad potential (density)
> I think it can also occur.
>
> However, without more information it is hard to guess more. Perhaps save
> the version that went wrong and recreate it. It may not be safe to mix an
> old 17.1 version and 23.1, as some formats have changed.
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering, Northwestern University
> www.numis.northwestern.edu
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Mon, Mar 13, 2023, 23:33 delamora  wrote:
>
> Prof Blaha,
> Thank for your reply
> When I ran the "siteconfig" it would run without stoping not allowing me
> to compile the program, but now it does stop and it allows me to compile
>
> But there is something wrong in my computer in the earlier 17.1 version
> I try to run a system and it stops just after LAPW0;
> --
> [pablo@delamora Na-prueb]$ run
>  LAPW0 END
> SECLR4 - Error
> grep: lapw2*.error: No such file or directory
>
> >   stop error
> [pablo@delamora Na-prueb]$ more lapw1.error
>  Cholesky INFO =   87
>  'SECLR4' - POTRF (Scalapack/LAPACK) failed.
> [pablo@delamora Na-prueb]$
> --
> So what are these errors? It seems that
> Scalapack/LAPACK
> has been corrupted
>
> Pablo
>
> --
> *De:* Wien  en nombre de Peter
> Blaha 
> *Enviado:* martes, 7 de marzo de 2023 06:13 a. m.
> *Para:* wien@zeus.theochem.tuwien.ac.at 
> *Asunto:* Re: [Wien] compiling the WIEN2k 23.1 version
>
> > I downloaded the WIEN2k 23.1 version
> > I followed the instructions
> >
> > ..
> >
> > ./expand_lapw
> >
> > .siteconfig_lapw -update ../WIEN2k-21.1/
> >
> > but I did not compile it
> > so I restarted the procedure from the begining and when I came to this
> > last command
> >
> > .siteconfig_lapw -update ../WIEN2k-21.1/
> >
> > it was executed in one step, but I could not compile the program
> > So my question is how I compile it
>
> ?
> You should come into the main menue of siteconfig. Then just press
> R  (compile/recompile).
>
> Make sure that   ../WIEN2k-21.1   still contains proper WIEN2k_*
> configuration files.
>
> >
> > Pablo
> >
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
> --
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300
> Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> ___
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
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>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University

[Wien] [SPAM?] Re: mixer error

[Laurence Marks]

The message describes the mistake you made. You are optimizing positions
with MSR1a, and your RMTs are too large. When they touch, if the distances
are too large then MSR1a will crash. You need to reduce the RMTs, for
instance use 1.9 for Mo and 1.6 for O.

Note: there may be other contributing factors, e.g. functional, lattice
parameter wrong

On Thu, Mar 2, 2023 at 3:59 PM Tim Williams via Wien <
wien@zeus.theochem.tuwien.ac.at> wrote:

> Greetings,
>
> I am trying to calculate ELNES from the published Mn3O4 structure. I
> removed the symmetry as I want to add core hole later. The SCF terminates
> with an error (in this case at cycle 70, although the number of cycles
> seems to be variable). Despite setting Energy 0.1 Ry as the convergence
> criterion (or 0.001 or whatever) the SCF doesn’t converge and generates the
> MIXER error every time. At cycle 70--
>
> :ENERGY convergence:  1 *0.1 .25395000*
> :CHARGE convergence:  0 0. .0962041
>
> *'MIXER' - No feasible step small enough, check RMT and model*
>
> Is this a) structure problem (it’s a reputable published structure: 28
> atoms, RMT’s 1.93 and 1.66 bohr), b) Wien2K parameter (input) problem c) my
> PC & installation problem… ?
>
> Ideas greatly welcomed!
>
> Cheers,
>
> Tim.
>
>
> Calculating mn3o4nosym in /home/mcem-admin/wien2k/Data/mn3o4nosym
> on MU0019202 with PID 469477
> using WIEN2k_23.1 (Release 1/2/2022) in /home/mcem-admin/wien2k
> mn3o4nosym.inM and .minrestart have been created by pairhess
>
>
> start (Thu 02 Mar 2023 14:37:55 AEDT) with lapw0 (999/999 to go)
>
> cycle 1 (Thu 02 Mar 2023 14:37:55 AEDT) (999/999 to go)
>
> >   lapw0   (14:37:55) 35.350u 4.070s 0:09.86 399.7% 0+0k 0+58128io
> 0pf+0w
> >   lapw1 -c   (14:38:05) 552.273u 147.319s 3:03.42 381.4% 0+0k
> 0+810808io 3pf+0w
> >   lapw2  -c   (14:41:09) 313.842u 110.237s 1:31.76 462.1% 0+0k
> 0+73448io 0pf+0w
> >   lcore (14:42:41) 0.805u 0.044s 0:00.84 100.0% 0+0k 0+4792io 0pf+0w
> >   dstart -lcore   (14:42:41) 18.098u 0.201s 0:05.19 352.4% 0+0k
> 0+56736io 0pf+0w
> >   mixer (14:42:47) 5.440u 0.572s 0:02.91 206.5% 0+0k 0+126416io 0pf+0w
> :ENERGY convergence:  0 0.1 .420459155000
> :CHARGE convergence:  0 0. 1.0197329
> :STRESS convergence:  0 0.0 0 YY
> ec cc fc and str_conv 0 1 0 1
>
> cycle 2 (Thu 02 Mar 2023 14:42:50 AEDT) (998/998 to go)
>
> >   lapw0   (14:42:50) 36.133u 3.971s 0:10.10 397.0% 0+0k 0+58128io
> 0pf+0w
> >   lapw1 -c   (14:43:00) 558.003u 146.507s 3:04.74 381.3% 0+0k
> 0+816056io 3pf+0w
> >   lapw2  -c   (14:46:05) 326.710u 111.178s 1:33.39 468.8% 0+0k
> 0+73464io 0pf+0w
> >   lcore (14:47:38) 0.816u 0.044s 0:00.86 98.8% 0+0k 0+4848io 0pf+0w
> >   dstart -lcore   (14:47:39) 107.998u 0.181s 0:29.56 365.9% 0+0k
> 0+56744io 0pf+0w
> >   mixer (14:48:09) 2.817u 0.473s 0:02.13 153.9% 0+0k 0+126416io 0pf+0w
> :ENERGY convergence:  1 0.1 .07550141
> :CHARGE convergence:  0 0. .4091445
> :STRESS convergence:  0 0.0 0 YY
> ec cc fc and str_conv 1 1 0 1
>
> *
>
> cycle 69 (Thu 02 Mar 2023 20:40:36 AEDT) (931/931 to go)
>
> >   lapw0   (20:40:36) 34.937u 4.024s 0:09.63 404.4% 0+0k 0+58128io
> 0pf+0w
> :FORCE convergence: 0 1.0 34.0 YCO 5.66 YCO 26.2 YCO 13.7 YCO 57.3 YCO
> 32.3 YCO 27.0 YCO 27.5 YCO 12.4 YCO 21.5 YCO 31.2 YCO 29.7 YCO 9.43 YCO
> 8.70 YCO 17.4 YCO 20.7 YCO 18.6 YCO 6.37 YCO 12.1 YCO 20.9 YCO 32.7 YCO
> 8.52 YCO 26.3 YCO 22.9 YCO 131. ZCO 13.6 YCO 8.96 YCO 3.80 YCO
> >   lapw1 -c   (20:40:48) 561.139u 146.074s 3:05.31 381.6% 0+0k
> 0+815128io 5pf+0w
> >   lapw2  -c   (20:43:53) 331.826u 114.785s 1:34.94 470.4% 0+0k
> 0+73448io 0pf+0w
> >   lcore (20:45:28) 0.803u 0.063s 0:00.86 100.0% 0+0k 0+4792io 0pf+0w
> >   dstart -lcore   (20:45:29) 109.021u 0.173s 0:29.58 369.1% 0+0k
> 0+56736io 0pf+0w
> >   mixer (20:45:59) 5.809u 1.179s 0:03.03 230.0% 0+0k 0+126432io 0pf+0w
> :ENERGY convergence:  1 0.1 .25395000
> :CHARGE convergence:  0 0. .0962041
> :STRESS convergence:  0 0.0 0 YY
> ec cc fc and str_conv 1 1 0 1
>
> cycle 70 (Thu 02 Mar 2023 20:46:02 AEDT) (930/930 to go)
>
> >   lapw0   (20:46:02) 35.996u 3.924s 0:10.06 396.7% 0+0k 0+58128io
> 0pf+0w
> :FORCE convergence: 0 1.0 34.0 YCO 5.66 YCO 26.2 YCO 13.7 YCO 57.3 YCO
> 32.3 YCO 27.0 YCO 27.5 YCO 12.4 YCO 21.5 YCO 31.2 YCO 29.7 YCO 9.43 YCO
> 8.70 YCO 17.4 YCO 20.7 YCO 18.6 YCO 6.37 YCO 12.1 YCO 20.9 YCO 32.7 YCO
> 8.52 YCO 26.3 YCO 22.9 YCO 131. ZCO 13.6 YCO 8.96 YCO 3.80 YCO
> >   lapw1 -c   (20:46:15) 561.699u 147.458s 3:05.77 381.7% 0+0k
> 0+815144io 4pf+0w
> >   lapw2  -c   (20:49:20) 332.815u 113.504s 1:34.93 470.1% 0+0k
> 0+73472io 1pf+0w
> >   lcore (20:50:55) 0.804u 0.056s 0:00.86 98.8% 0+0k 0+4792io 0pf+0w
> >   dstart -lcore   (20:50:56) 17.565u 0.205s 0:05.03 353.0% 0+0k
> 0+56728io 0pf+0w
> >   mixer (20:51:01) 6.852u 1.035s 0:02.72 289.7% 0+0k 0+34360io 0pf+0w
>
> >   stop error
>
>
>
>
>
> ---
> Dr. Tim Williams
> Transmission Electron Microscope Manager

[Wien] [SPAM?] Re: Parallel execution on new Intel CPUs

[Laurence Marks]

Two things:

1) The CPU you have looks interesting. Can you please run and post the
benchmark from the Wien2k page for different omp (and mpi would be good).
It would be good to know what the "Hybrid Core" architecture does with
Wien2k. For mpi elpa is much better -- it can also be better for non-mpi.

2) It is established lore in the DFT community that increasing the
"smearing" assists convergence. However, not all lore is true. I am aware
of zero evidence for this with the current Wien2k mixer, so I suggest
sticking with room temperature rather than 1500K. More important is a
well-posed problem. For more see
http://www.numis.northwestern.edu/Presentations/DFT_Mixing_For_Dummies.pdf

On Tue, Feb 14, 2023 at 5:18 PM pluto via Wien <
wien@zeus.theochem.tuwien.ac.at> wrote:

> Dear Prof. Blaha,
>
> Thank you for comments.
>
> At the moment I have 56 k-points in a big slab of one of the ternary
> magnetic 2D materials. Perhaps I can reduce k-points, something to test.
> Also now I see that my 56 k-points are compatible with 1:localhost lines
> :-)
>
> Also, for now it does not want to converge after 40 iterations with TEMP
> 0.002, for a while I was trying TEMP 0.004, and now I am trying TEMP
> 0.01. Maybe I should start with a smaller slab...
>
> Some info you asked for:
>
> The i7-13700K CPU has 8 P-cores (fast) and 8 E-cores (slow), so 16 total
> physical cores. Each P-core has 2 threads, so there are total of 24
> threads. Many other new Intel CPUs are the same. I don't think there is
> an easy way to enforce certain task on a certain core, and probably it
> makes no sense, because the CPU for sure has thermal control over
> different cores etc.
>

-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
https://scholar.google.com/citations?user=zmHhI9gJ=en

"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
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[Wien] [SPAM?] Re: Missing write_inwplot executable

[Laurence Marks]

You can edit the Makefile in SRC_trig and at line 47 make it "...vec2ascii
convham write_inwplot"

However, I have no idea if that will work beyond compiling the program that
is missing.

On Mon, Feb 6, 2023 at 3:10 PM Brandon Gunn via Wien <
wien@zeus.theochem.tuwien.ac.at> wrote:

> Hello,
>
> I am running Wien2k v21 on an Ubuntu system. I am trying to work through a
> tutorial to obtain the Wannier functions for GaAs. I receive an error
> stating that the 'write_inwplot' command is not found. While investigating,
> I see in the SRC_trig folder that I have a 'write_inwplot.f' file but there
> is no corresponding 'write_inwplot.o' file or 'write_inwplot' executable.
>
> It looks like maybe this file was missed during the initial Wien2k
> compilation or something? How can I obtain the missing executable?
>
> Thank you,
> Brandon
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
https://scholar.google.com/citations?user=zmHhI9gJ=en

"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
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[Wien] [SPAM?] Bandstructure calc. with polarization and SO

[pboulet]

Hello,

I am trying to calculate the BS of a structure with spin polarization and SOC 
included, but the job always ends up with a failure during the lapwso step.

I am not particularly comfortable with spin-polarized SOC…

The sequence I am running is the following (is it wrong?):
x lapw1 -p -up -band
x lapw1 -p -dn -band
x lapwso -p -up
x lapw2 -p -up -c -so -band -qtl
x lapw2 -p -dn -c -so -band -qtl
x irrep -p -up -so
x irrep -p -dn -so
x spaghetti -p -up -so
x spaghetti -p -dn -so

Some of the SO vectors seem to be created as the lsv command shows:
-rw-r- 1 bouletpa  29G Nov 12 11:23 Pb31TlTe32.vectorup_1
-rw-r- 1 bouletpa  29G Nov 12 11:24 Pb31TlTe32.vectorup_2
-rw-r- 1 bouletpa  29G Nov 12 11:41 Pb31TlTe32.vectorup_3
-rw-r- 1 bouletpa  28G Nov 12 11:42 Pb31TlTe32.vectorup_4
-rw-r- 1 bouletpa  29G Nov 12 12:00 Pb31TlTe32.vectordn_1
-rw-r- 1 bouletpa  29G Nov 12 12:00 Pb31TlTe32.vectordn_2
-rw-r- 1 bouletpa  29G Nov 12 12:18 Pb31TlTe32.vectordn_3
-rw-r- 1 bouletpa  28G Nov 12 12:18 Pb31TlTe32.vectordn_4

-rw-r- 1 bouletpa 7.0G Nov 12 13:25 Pb31TlTe32.vectorsodn_2
-rw-r- 1 bouletpa 7.0G Nov 12 13:26 Pb31TlTe32.vectorsoup_2
-rw-r- 1 bouletpa 1.7G Nov 12 13:44 Pb31TlTe32.vectorsodn_4
-rw-r- 1 bouletpa 1.7G Nov 12 13:44 Pb31TlTe32.vectorsoup_4
-rw-r- 1 bouletpa 478M Nov 12 13:51 Pb31TlTe32.vectorsodn_3
-rw-r- 1 bouletpa 478M Nov 12 13:51 Pb31TlTe32.vectorsoup_3
-rw-r- 1 bouletpa  30G Nov 12 17:02 Pb31TlTe32.vectorsodn_1
-rw-r- 1 bouletpa  30G Nov 12 17:02 Pb31TlTe32.vectorsoup_1

After the lapw1 jobs are finished, the lapwso one is launched:
+ x lapwso -p -up

which ends up with a segmentation fault:
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PCRoutineLineSource
lapwso_mpi 0047365A  Unknown   Unknown  Unknown
libpthread-2.17.s  2AB523B96630  Unknown   Unknown  Unknown
libmkl_avx2.so 2AB54A280AE7  mkl_blas_avx2_xdc Unknown  Unknown
libmkl_avx2.so 2AB54A2D7584  mkl_blas_avx2_xzc Unknown  Unknown
libmkl_core.so 2AB528505509  mkl_blas_xzcopy   Unknown  Unknown
libmkl_intel_thre  2AB525FA5ECC  mkl_blas_zcopyUnknown  Unknown
libmkl_intel_lp64  2AB52539BBCA  zcopy Unknown  Unknown
libmkl_scalapack_  2AB524ADE494  pzhbrdb_  Unknown  Unknown
libmkl_scalapack_  2AB5249EE37C  pzherdb_  Unknown  Unknown
libmkl_scalapack_  2AB524AB5E46  pzheevr_  Unknown  Unknown
lapwso_mpi 00424E30  hmsec_783  hmsec.F
lapwso_mpi 00432B87  MAIN__606  lapwso.F
lapwso_mpi 004079E2  Unknown   Unknown  Unknown
libc-2.17.so   2AB52D853555  __libc_start_main Unknown  Unknown
lapwso_mpi 004078E9  Unknown   Unknown  Unknown

As I can see, 165 k-points and eigenvalues are reported in Pb31TlTe32.outputso 
out of 502 (in Pb31TlTe32.klist_band).

Does anyone know what is going wrong?

Thank you for your help and time,
Pascal


Pascal Boulet
—
Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 
Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.bou...@univ-amu.fr 






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Re: [Wien] [SPAM?] How to select the appropriate nband in hybrid functionals calculations

[Peter Blaha]

First of all:  Setting   nband to n_occupied + 1   works tecnically, but 
the results will NOT be converged.
This was discussed numerous times. In principle nband should be tested, 
until eg. the gap is converged. Typically you need 10-50% more bands 
than n_occupied.


Second: You get the DOS only for the bands you calculate. with a certain 
nband you get the DOS up to the minimum of the last calculated band 
range of the nband' band.If youdon't calculate high energy states, you 
cant get a DOS. The emin/emax in case.in1 are for lapw1, but not for hf.


You noticed correctly, that the cpu time scales crucially with nband.

You did not mention anything about the k-mesh.
a) The 3x3 supercell should be done by a 3x3 smaller k-mesh !
b) We have the option of a reduced k-mesh for the hf-potential. This 
saves a lot of time and can still be reasonably accurate. Test on the 
small system what reduction still gives you converged results.



Am 08.05.2021 um 22:01 schrieb Yifan Ding:

Dear Wien2k developers??

When YS-PBE0 is used to calculate the DOS of pristine h-BN, the problem 
I encounter is that I don't know how to select the appropriate nband to 
obtain the DOS of energy window -20 eV ~ 20 eV.


At first, I calculated the DOS of pristine h-BN using PBE96. The emin 
and emax in case.in1 file are -9.0 and 2.5, respectively. I can easily 
get the DOS of -20 eV ~ 20 eV that I need. Then I executed init_hf_lapw, 
and I set nband in case.inhf file to 14 ( the number of occupied bands 
plus one) according to the following contents in case.scf


/:BAN1:?0?2 ?0?21?0?2 ?0?2-1.024214?0?2 ?0?2-0.744172?0?2 2./
/:BAN2:?0?2 ?0?22?0?2 ?0?2-1.013037?0?2 ?0?2-0.743874?0?2 2./
/:BAN3:?0?2 ?0?23?0?2 ?0?2-0.370466?0?2 ?0?2-0.032709?0?2 2./
/:BAN4:?0?2 ?0?24?0?2 ?0?2-0.368369?0?2 ?0?2 0.033611?0?2 2./
/:BAN5:?0?2 ?0?25?0?2 ?0?2-0.240838?0?2 ?0?2 0.187128?0?2 2./
/:BAN6:?0?2 ?0?26?0?2 ?0?2-0.240784?0?2 ?0?2 0.187128?0?2 2./
/:BAN7:?0?2 ?0?27?0?2 ?0?2-0.006555?0?2 ?0?2 0.283584?0?2 2./
/:BAN8:?0?2 ?0?28?0?2 ?0?2 0.032524?0?2 ?0?2 0.287635?0?2 2./
/:BAN9:?0?2 ?0?29?0?2 ?0?2 0.598642?0?2 ?0?2 0.890756?0?2 0./
/:BAN00010:?0?2 10?0?2 ?0?2 0.625260?0?2 ?0?2 1.041091?0?2 0./
/:BAN00011:?0?2 11?0?2 ?0?2 0.874243?0?2 ?0?2 1.203608?0?2 0./
/:BAN00012:?0?2 12?0?2 ?0?2 1.014159?0?2 ?0?2 1.265192?0?2 0./
/:BAN00013:?0?2 13?0?2 ?0?2 1.122810?0?2 ?0?2 1.303539?0?2 0./
/?0?2 ?0?2 ?0?2 ?0?2 Energy to separate low and high energystates:?0?2 
?0?2-0.42047/
/
/
/:NOE?0?2 : NUMBER OF ELECTRONS?0?2 ?0?2 ?0?2 ?0?2 ?0?2 =?0?2 16.000/
/
/
/:FER?0?2 : F E R M I - ENERGY(TETRAH.M.)=?0?2 ?0?20.2876346466/
/:GMA?0?2 : POTENTIAL AND CHARGE CUT-OFF?0?2 12.00 Ry**.5/

Meanwhile, other contents of the case.inhf file are set to YS-PBE0 for 
calculation. When I executed run_lapw -hf and finished the DOS 
calculation, I found that the energy window maximum?0?2of DOS can only 
reach 13.42366 eV, but emin and emax in the case.in1 file are still -9.0 
and 2.5. I noticed that first three lines of case.dos1ev in PBE96 
calculations show:


/#?0?2 BAND?0?2 ?0?228 /
/#EF=?0?2 ?0?20.0?0?2 ?0?2 ?0?2NDOS= 3?0?2 ?0?2 ?0?2NENRG= 1750?0?2 ?0?2 
Gaussian bradening: 0.01600/
/# ENERGY?0?2 total-DOS?0?2 ?0?2 ?0?2 ?0?2 1:total?0?2 ?0?2 ?0?2 ?0?2 2:total /

Therefore, I changed the nband of case.inhf file in YS-PBE0 calculation 
to 28, and finally successfully calculated the density of States of -20 
eV ~ 20 eV that I needed. Because the structure of h-BN is very simple, 
when I increase nband from 14 to 28, the increase of calculation time is 
not particularly obvious.


When I need to calculate the DOS of h-BN with defects, I set 3*3*1 
supercell.?0?2At this time, nband obtained from case.scf and nband obtained 
from case.dos1ev are 79 and 910, respectively. I guess that when 79 is 
used, the complete density of States of -20 eV ~ 20 eV cannot be 
obtained, and when 910 is used, the calculation time cannot be 
tolerated. Is there a better solution to this situation?


Any comments would be highly appreciated. Thanks in advance!

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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
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[Wien] [SPAM?] How to select the appropriate nband in hybrid functionals calculations

[Yifan Ding]

Dear Wien2k developers??


When YS-PBE0 is used to calculate the DOS of pristine h-BN, the problem I 
encounter is that I don't know how to select the appropriate nband to obtain 
the DOS of energy window -20 eV ~ 20 eV.


At first, I calculated the DOS of pristine h-BN using PBE96. The emin and emax 
in case.in1 file are -9.0 and 2.5, respectively. I can easily get the DOS of 
-20 eV ~ 20 eV that I need. Then I executed init_hf_lapw, and I set nband in 
case.inhf file to 14 ( the number of occupied bands plus one) according to the 
following contents in case.scf


:BAN1: 1 -1.024214 -0.744172 
2.
:BAN2: 2 -1.013037 -0.743874 
2.
:BAN3: 3 -0.370466 -0.032709 
2.
:BAN4: 4 -0.368369  0.033611 
2.
:BAN5: 5 -0.240838  0.187128 
2.
:BAN6: 6 -0.240784  0.187128 
2.
:BAN7: 7 -0.006555  0.283584 
2.
:BAN8: 8  0.032524  0.287635 
2.
:BAN9: 9  0.598642  0.890756 
0.
:BAN00010: 10  0.625260  1.041091 0.
:BAN00011: 11  0.874243  1.203608 0.
:BAN00012: 12  1.014159  1.265192 0.
:BAN00013: 13  1.122810  1.303539 0.
Energy to separate low and high energystates: 
-0.42047


:NOE : NUMBER OF ELECTRONS = 
16.000


:FER : F E R M I - ENERGY(TETRAH.M.)= 0.2876346466
:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5



Meanwhile, other contents of the case.inhf file are set to YS-PBE0 for 
calculation. When I executed run_lapw -hf and finished the DOS calculation, I 
found that the energy window maximumof DOS can only reach 13.42366 eV, 
but emin and emax in the case.in1 file are still -9.0 and 2.5. I noticed that 
first three lines of case.dos1ev in PBE96 calculations show:


# BAND 28
#EF= 0.0  NDOS= 3  NENRG= 
1750  Gaussian bradening: 0.01600
# ENERGY total-DOS1:total   
 2:total 



Therefore, I changed the nband of case.inhf file in YS-PBE0 calculation to 28, 
and finally successfully calculated the density of States of -20 eV ~ 20 eV 
that I needed. Because the structure of h-BN is very simple, when I increase 
nband from 14 to 28, the increase of calculation time is not particularly 
obvious.


When I need to calculate the DOS of h-BN with defects, I set 3*3*1 
supercell.At this time, nband obtained from case.scf and nband obtained 
from case.dos1ev are 79 and 910, respectively. I guess that when 79 is used, 
the complete density of States of -20 eV ~ 20 eV cannot be obtained, and when 
910 is used, the calculation time cannot be tolerated. Is there a better 
solution to this situation?



Any comments would be highly appreciated. Thanks in advance!___
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Re: [Wien] [SPAM maybe] Re: WIEN2WANNIER

[Jindrich Kolorenc]

> These files should be fine for the new wannier90 version.

I can confirm that wien2wannier bundled with Wien2k 19.1/19.2 works fine with 
Wannier90 versions 3.0.0 and 3.1.0, which are the versions referred to below.

Jindrich Kolorenc


> On 16 Apr 2021, at 22:09, Rubel, Oleg  wrote:
> 
> I would not expect any major problems. From the past experience: 
> Compatibility issues (minor) usually arise when wannier90 developers change 
> options in the input file case.win for wannier90.x This file is prepared by 
> "write_win" and can be modified for compatibility. If you see any issues, 
> please send it to this mailing list.
> 
> "x w2w" computes the overlaps Mmn and initial projections Amn, and writes 
> them, together with
> the eigenvalues En, to case.mmn, case.amn, and case.eig. These files should 
> be fine for the new wannier90 version.
> 
> I hope it will help
> Oleg
> 
> 
> From: Wien  on behalf of shahrbano 
> rahimi 
> Sent: Friday, April 16, 2021 13:18
> To: wien@zeus.theochem.tuwien.ac.at
> Subject: [Wien] WIEN2WANNIER
> 
> Dear all,
> Is the following version of the Wannier90 interfaced to the Wien2k by the 
> WIEN2WANNIER?
> https://iopscience.iop.org/article/10.1088/1361-648X/ab51ff/meta
> Thank you for your kind attention to this matter.
> Best Regards,
> Shahrbano Rahimi
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Re: [Wien] [SPAM?] Re: about effective mass

[Ramazan KATIRCI]

Thank you for your comments. This is exactly what I want. 
I examined the mstar code you suggest. But I noticed that this code is not 
compatible with gfortran. Actually, I installed wien2k code with gfortran. I am 
not using ifort. Do you know any method to solve this problem.



- Original Message -
From: "Karel Vyborny" 
To: "wien" 
Sent: Tuesday, March 16, 2021 5:59:01 PM
Subject: Re: [Wien] [SPAM?] Re: about effective mass

Let me share a few comments. I attach a quick calculation of GaAs band 
structure as an example to work with. The conduction band of that material 
is #15 so one possibility to get the effective mass (which is known to be 
approximatelly 0.07 times vacuum mass) is to cut that data from the 
attached file in the vicinity of k=(0,0,0) and do the fit "manually".
  There are two caveats. (1) The conduction band is only close-to-parabolic 
in the very immediate vicinity of the Gamma point. It is therefore better 
to repeat the "x lapw1 -up -band" part of the calculation with a hand-made 
case.klist_band file which zooms in on that part of the Brillouin zone. 
(Rather than just taking the whole X-Gamma-X line as in the attached 
file.) And (2) the effective mass extracted from this particular set of 
data (GGA used) will be too small. A more advanced method which does not 
underestimate the band gap is needed to fix this.
  The mstar program is of course another (completely different) option.

Best regards,

Karel



--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459


On Mon, 15 Mar 2021, Ramazan KATIRCI wrote:

> sorry, I can not reach the older e-mails. I have a link of 
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/ to reach the older e-mails. 
> But there is not a tool to search the topic
>
> - Original Message -
> From: "delamora" 
> To: "wien" 
> Sent: Monday, March 15, 2021 9:38:09 PM
> Subject: [Wien] [SPAM?] Re: about effective mass
>
> You could search in the mailing list... 
>
>
> Hello, 
>
> I want to find the effective mass for densitiy of state using wien2k code. I 
> searched some information on the internet and found some knowledge. it says 
> the spaghetti file should be used for the plot of E-k diagram. I examined the 
> ".spaghetti_ene" file. I tried to plot E-k diagram, but I couldn't make sure 
> which data should be used. 
> Could you please let me know which file and which data in the file should be 
> used to calculate effective mass for density of state. 
>
> Best regards 
> Ramazan Katırcı 
> ___ 
> Wien mailing list 
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> [ http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien | 
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ] 
> SEARCH the MAILING-LIST at: [ 
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html | 
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ] 
>
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Re: [Wien] [SPAM?] Re: about effective mass

[Karel Vyborny]

Let me share a few comments. I attach a quick calculation of GaAs band 
structure as an example to work with. The conduction band of that material 
is #15 so one possibility to get the effective mass (which is known to be 
approximatelly 0.07 times vacuum mass) is to cut that data from the 
attached file in the vicinity of k=(0,0,0) and do the fit "manually".
 There are two caveats. (1) The conduction band is only close-to-parabolic 
in the very immediate vicinity of the Gamma point. It is therefore better 
to repeat the "x lapw1 -up -band" part of the calculation with a hand-made 
case.klist_band file which zooms in on that part of the Brillouin zone. 
(Rather than just taking the whole X-Gamma-X line as in the attached 
file.) And (2) the effective mass extracted from this particular set of 
data (GGA used) will be too small. A more advanced method which does not 
underestimate the band gap is needed to fix this.

 The mstar program is of course another (completely different) option.

Best regards,

Karel



--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459


On Mon, 15 Mar 2021, Ramazan KATIRCI wrote:


sorry, I can not reach the older e-mails. I have a link of 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/ to reach the older e-mails. 
But there is not a tool to search the topic

- Original Message -
From: "delamora" 
To: "wien" 
Sent: Monday, March 15, 2021 9:38:09 PM
Subject: [Wien] [SPAM?] Re: about effective mass

You could search in the mailing list... 



Hello, 

I want to find the effective mass for densitiy of state using wien2k code. I searched some information on the internet and found some knowledge. it says the spaghetti file should be used for the plot of E-k diagram. I examined the ".spaghetti_ene" file. I tried to plot E-k diagram, but I couldn't make sure which data should be used. 
Could you please let me know which file and which data in the file should be used to calculate effective mass for density of state. 

Best regards 
Ramazan Katırcı 
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GaAs.spaghettiup_ene.gz
Description: application/gzip
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[Wien] [SPAM?] Re: about effective mass

[Rubel, Oleg]

There is an alternative -- mstar code (https://github.com/rubel75/mstar) that 
work with WIEN2k. It outputs minv_d.dat - density of states inverse effective 
mass m0/m*_d = m0/(m_1 *m_2 *m_3)**(1/3)
Is this what you are looking for?

It will work if you want to get the DOS effective mass at the very top of a 
band parabola. However, if a material is heavily doped and the Fermi energy is 
far from band edges, it will not help.

Best regards
Oleg


From: Wien  on behalf of Tomas Kana  

Sent: Monday, March 15, 2021 16:51
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] about effective mass

In addition,
I suppose this link on ResearchGate:
https://www.researchgate.net/post/How-can-i-calculate-the-effective-mass-of-electron-and-hole-for-perovskite-materials-from-Wien2k-calculations-DFT
Tomas
wien2k mailing list
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/

In there you can ask for 'effective mass'
https://www.mail-archive.com/search?q=effective+mass=wien%40zeus.theochem.tuwien.ac.at
I suppose that this will give you some ideas.

De: Wien  en nombre de Ramazan KATIRCI 

Enviado: lunes, 15 de marzo de 2021 12:51 p. m.
Para: wien 
Asunto: Re: [Wien] [SPAM?] Re: about effective mass

sorry, I can not reach the older e-mails. I have a link of 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/ to reach the older e-mails. 
But there is not a tool to search the topic

- Original Message -
From: "delamora" 
To: "wien" 
Sent: Monday, March 15, 2021 9:38:09 PM
Subject: [Wien] [SPAM?] Re: about effective mass

You could search in the mailing list...


Hello,

I want to find the effective mass for densitiy of state using wien2k code. I 
searched some information on the internet and found some knowledge. it says the 
spaghetti file should be used for the plot of E-k diagram. I examined the 
".spaghetti_ene" file. I tried to plot E-k diagram, but I couldn't make sure 
which data should be used.
Could you please let me know which file and which data in the file should be 
used to calculate effective mass for density of state.

Best regards
Ramazan Katırcı
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Re: [Wien] [SPAM?] Re: about effective mass

[Ramazan KATIRCI]

sorry, I can not reach the older e-mails. I have a link of 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/ to reach the older e-mails. 
But there is not a tool to search the topic

- Original Message -
From: "delamora" 
To: "wien" 
Sent: Monday, March 15, 2021 9:38:09 PM
Subject: [Wien] [SPAM?] Re: about effective mass

You could search in the mailing list... 


Hello, 

I want to find the effective mass for densitiy of state using wien2k code. I 
searched some information on the internet and found some knowledge. it says the 
spaghetti file should be used for the plot of E-k diagram. I examined the 
".spaghetti_ene" file. I tried to plot E-k diagram, but I couldn't make sure 
which data should be used. 
Could you please let me know which file and which data in the file should be 
used to calculate effective mass for density of state. 

Best regards 
Ramazan Katırcı 
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[Wien] [SPAM?] Re: about effective mass

[delamora]

You could search in the mailing list...


Hello,

I want to find the effective mass for densitiy of state using wien2k code. I 
searched some information on the internet and found some knowledge. it says the 
spaghetti file should be used for the plot of E-k diagram. I examined the 
".spaghetti_ene" file. I tried to plot E-k diagram, but I couldn't make sure 
which data should be used.
Could you please let me know which file and which data in the file should be 
used to calculate effective mass for density of state.

Best regards
Ramazan Katırcı
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Re: [Wien] [SPAM] Re: Forward of moderated message

[Peter Blaha]

Forget kram at the moment.
Check case.joint if this file looks ok. It contains the unbroadened imag 
epsilon (eps2).

It should be zero up to the band gap, but increase afterwards.

Check the band ranges in case.scf2
You will see how far it reaches in energy above EF.

PS:   Hybrid DFT calculations:

Since hybrid DFT is expensive, it is VERY important to check convergence 
of various parameters, starting with SMALL parameters.


Eg. a scf calculation with 12x12x12 full k-mesh is almost certainly an 
overkill.  If this is a semiconductor, I'd start with 4x4x4 and later 
check it.


There is a good reason that we offer the "reduced k-mesh" It saves a lot 
of time. Maybe for beginning a 2x2x2 mesh is fine as a start.


Number of bands: As L. Marks said: maybe the technical minimum NB+1 is 
missleading in the UG. This is certainly not converged. I would add 
start with adding 2-3 bands/atom in the unit cell. If you have 9 
atoms/cell, add 20-30 bands at the beginning. ( This depends a lot on 
the type of atom. You should always add all empty orbitals of an atom 
(all d-orbitals of a TM atom, or all p for C or Si, P, S )


Once you have a result for optics, increase (double) these parameters 
and check how much the optics has changed.


Am 07.03.2021 um 21:53 schrieb pboulet:


ok, I can try with more bands. 50 bands correspond to NB+5, which is probably 
not enough (I am not sure how many is ‘many’ for optics). As I understand, 
optics with hybrids seems beyond what is feasible even with supercomputers…
But increasing the number of bands may not solve the problem I noticed about the 
"forrtl: severe (64): input conversion error, unit 10, file 
Cu3SbS4_nb50_k121212.joint" with kram.

Thank you
Best,
Pascal



Le 7 mars 2021 à 20:25, Peter Blaha  a écrit :

Are you sure you have enough bands in the HF calculation ?
For a compound   Cu3SbS4  nb=50 looks very small.

You probably need even for the scf run more than NB+1 bands (this is formally 
enough, but results are not converged), and for optics you need MANY unoccupied 
states !!!
Check case.in1 and case.inhf and case.inop.



Betreff:
Re: [Wien] Running optics with hybrid functional
Von:
pboulet 
Datum:
07.03.2021, 12:16
An:
A Mailing list for WIEN2k users 

Hello,

I am resuming the discussion on this topic as I have not solved the problem yet.
As Peter sait in his previous post, I did _not_ use x kgen but rather 
runkgenhf_lapw in all my calculations with HF.

The SCF procedure with HF looks clear to me in the manual. I am less 
comfortable with the x optic -hf procedure.

I recall that I have generated a mesh with 163 k-points in the IBZ (12x12x12). 
As it turns out, I can converge a HF SCF with this many k-point mesh, so I did 
it. This way I do not have to resort to redklist or newklist; I suppose it is 
not incorrect for further optics calculations…

Once the SCF had converged I ran the following sequence for the optical 
properties:
x lapw0 -grr -p
x lapw0 -p
x lapw1 -p -c
x lapw2 -p -c
x lcore
x hf -mode1 -p -c
x lapw2 -fermi -hf -p
x optic -hf -p
x joint -hf
x kram

Until x joint -hf -p, the calculations seem to go fine, although this may not 
be true in the sense of the resulting data (see Im(eps) and Re(eps) below).
But then there is a problem with x kram as I have an error message, which is:

opmat allocated with kkk,nemax1,ncol 163  51   2 (
   0  MB)
  SUM OF WEIGHTS:2.01
JOINT DOS END
0.047u 0.172s 0:00.80 26.2% 0+0k 2280+464io 0pf+0w
forrtl: severe (64): input conversion error, unit 10, file 
/scratch/cnt0022/pmc6881/paboulet/WIEN2k/Cu3SbS4_nb50_k121212/Cu3SbS4_nb50_k121212.joint
forrtl: severe (64): input conversion error, unit 10, file 
/scratch/cnt0022/pmc6881/paboulet/WIEN2k/Cu3SbS4_nb50_k121212/Cu3SbS4_nb50_k121212.joint
Image  PCRoutineLineSource
kram   0040AE46  Unknown   Unknown  Unknown
kram   00425BA0  Unknown   Unknown  Unknown
kram   00403020  MAIN__ 83  kram.f
kram   00402A9E  Unknown   Unknown  Unknown
libc-2.17.so   2B8821F76555  __libc_start_main Unknown  Unknown
kram   004029A9  Unknown   Unknown  Unknown
0.001u 0.017s 0:00.21 4.7%  0+0k 1496+0io 0pf+0w
error: command   /scratch/cnt0022/pmc6881/paboulet/wien2k/19.2/kram kram.def   
failed


The joint file contains:
#  Energy  [eV]   Im(eps)xx  Im(eps)zz  Re(eps)xx
Re(eps)zz
#
 0.013606  -0.134882E-39  -0.104665E-39   0.10E+01   0.10E+01
 0.027211  -0.639539E-40  -0.496264E-40   0.10E+01   0.10E+01
 0.040817  -0.392533E-40  -0.304594E-40   0.10E+01   0.10E+01
…

There is a line break in the file between Re(eps)xx and Re(eps)zz. Is it normal?

Note also that I still get Im(eps)~0 and Re(eps)=1.0 irrespective 

Re: [Wien] [SPAM] Re: Forward of moderated message

[pboulet]

ok, I can try with more bands. 50 bands correspond to NB+5, which is probably 
not enough (I am not sure how many is ‘many’ for optics). As I understand, 
optics with hybrids seems beyond what is feasible even with supercomputers… 
But increasing the number of bands may not solve the problem I noticed about 
the "forrtl: severe (64): input conversion error, unit 10, file 
Cu3SbS4_nb50_k121212.joint" with kram.

Thank you
Best,
Pascal


> Le 7 mars 2021 à 20:25, Peter Blaha  a écrit :
> 
> Are you sure you have enough bands in the HF calculation ?
> For a compound   Cu3SbS4  nb=50 looks very small.
> 
> You probably need even for the scf run more than NB+1 bands (this is formally 
> enough, but results are not converged), and for optics you need MANY 
> unoccupied states !!!
> Check case.in1 and case.inhf and case.inop.
> 
> 
> 
> Betreff:
> Re: [Wien] Running optics with hybrid functional
> Von:
> pboulet 
> Datum:
> 07.03.2021, 12:16
> An:
> A Mailing list for WIEN2k users 
> 
> Hello,
> 
> I am resuming the discussion on this topic as I have not solved the problem 
> yet.
> As Peter sait in his previous post, I did _not_ use x kgen but rather 
> runkgenhf_lapw in all my calculations with HF.
> 
> The SCF procedure with HF looks clear to me in the manual. I am less 
> comfortable with the x optic -hf procedure.
> 
> I recall that I have generated a mesh with 163 k-points in the IBZ 
> (12x12x12). As it turns out, I can converge a HF SCF with this many k-point 
> mesh, so I did it. This way I do not have to resort to redklist or newklist; 
> I suppose it is not incorrect for further optics calculations…
> 
> Once the SCF had converged I ran the following sequence for the optical 
> properties:
> x lapw0 -grr -p
> x lapw0 -p
> x lapw1 -p -c
> x lapw2 -p -c
> x lcore
> x hf -mode1 -p -c
> x lapw2 -fermi -hf -p
> x optic -hf -p
> x joint -hf
> x kram
> 
> Until x joint -hf -p, the calculations seem to go fine, although this may not 
> be true in the sense of the resulting data (see Im(eps) and Re(eps) below).
> But then there is a problem with x kram as I have an error message, which is:
> 
> opmat allocated with kkk,nemax1,ncol 163  51   2 (
>   0  MB)
>  SUM OF WEIGHTS:2.01
> JOINT DOS END
> 0.047u 0.172s 0:00.80 26.2% 0+0k 2280+464io 0pf+0w
> forrtl: severe (64): input conversion error, unit 10, file 
> /scratch/cnt0022/pmc6881/paboulet/WIEN2k/Cu3SbS4_nb50_k121212/Cu3SbS4_nb50_k121212.joint
> forrtl: severe (64): input conversion error, unit 10, file 
> /scratch/cnt0022/pmc6881/paboulet/WIEN2k/Cu3SbS4_nb50_k121212/Cu3SbS4_nb50_k121212.joint
> Image  PCRoutineLineSource
> kram   0040AE46  Unknown   Unknown  Unknown
> kram   00425BA0  Unknown   Unknown  Unknown
> kram   00403020  MAIN__ 83  kram.f
> kram   00402A9E  Unknown   Unknown  Unknown
> libc-2.17.so   2B8821F76555  __libc_start_main Unknown  Unknown
> kram   004029A9  Unknown   Unknown  Unknown
> 0.001u 0.017s 0:00.21 4.7%  0+0k 1496+0io 0pf+0w
> error: command   /scratch/cnt0022/pmc6881/paboulet/wien2k/19.2/kram kram.def  
>  failed
> 
> 
> The joint file contains:
> #  Energy  [eV]   Im(eps)xx  Im(eps)zz  Re(eps)xx
> Re(eps)zz
> #
> 0.013606  -0.134882E-39  -0.104665E-39   0.10E+01   0.10E+01
> 0.027211  -0.639539E-40  -0.496264E-40   0.10E+01   0.10E+01
> 0.040817  -0.392533E-40  -0.304594E-40   0.10E+01   0.10E+01
> …
> 
> There is a line break in the file between Re(eps)xx and Re(eps)zz. Is it 
> normal?
> 
> Note also that I still get Im(eps)~0 and Re(eps)=1.0 irrespective of the 
> energy, which is strange.
> 
> 
> What could be the origin of these behaviours?
> 
> Thank you for your time and help,
> Best regards,
> Pascal
> 
> 
> 
> 
> Am 07.03.2021 um 12:48 schrieb wien-boun...@zeus.theochem.tuwien.ac.at:
> 
> -- 
> --
> 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
> -
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html



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[Wien] [SPAM?] Re: New installation of W2k

[Gavin Abo]

What WIEN2k version are you using?

That looks similar to problems we had with older WIEN2k versions [1], 
which have been resolved with the latest version (WIEN2k 19.2), when 
compiled with gfortran.


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18106.html


On 5/25/2020 7:21 PM, Arthur H. Edwards wrote:

Gavin:

This is what I'm getting:

  Names of point group: -43m  -43m    Td
Number and name of space group: 216 (F -4 3 m)
-> check in  GaN_3dc.outputsgroup  for proper symmetry, compare
   with your struct file and later with  GaN_3dc.outputs
   sgroup has also produced a new struct file based on your old one.
   If you see warnings above, consider to use the newly generated
   struct file, which you can view (edit) now.
-> continue with symmetry (old case.struct) or use/edit 
GaN_3dc.struct_sgroup ? (c/e)

c
next is symmery
>   symmetry (12:20:29) Note: The following floating-point exceptions 
are signalling: IEEE_DENORMAL

0.002u 0.000s 0:00.00 0.0% 0+0k 0+48io 0pf+0w
-> check in  GaN_3dc.outputs  the symmetry operations,
   the point symmetries and compare with results from sgroup
   if you find errors (often from rounding errors of positions), 
apply x patchsymm



--
  Arthur H. Edwards
edwards...@fastmail.fm 



On Mon, May 25, 2020, at 3:14 PM, Gavin Abo wrote:


Are you getting during the "x symmetry" step of init_lapw that it 
"does not contain inversion"?


-> continue with symmetry (old case.struct) or use/edit 
GaN_3db.struct_sgroup ? (c/e)

c
 next is symmetry
>   symmetry    (14:50:47)  SPACE GROUP DOES NOT CONTAIN INVERSION
0.0u 0.0s 0:00.03 0.0% 0+0k 160+48io 1pf+0w

The init_lapw script does a check using grep, is grep working ok and 
showing after "x symmetry" that the output file "does not contain 
inversion"?


username@computername:~/wiendata/GaN_3db$ grep INVERSION *.outputs
 PGBSYM: SPACE GROUP DOES NOT CONTAIN INVERSION

The messages that you seem to be missing in the output on the screen 
in the terminal appear to be related to the echo command.  Are you 
running init_lapw directly in the terminal, or are you perhaps 
running from within a job script, or do you know if you perhaps you 
have something set on your system that might be redirecting echo from 
the terminal to somewhere else like an output file?  You might check 
if the echo command is working for example with:


username@computername:~/wiendata/GaN_3db$ echo $WIENROOT
/home/username/WIEN2k


On 5/25/2020 2:07 PM, Arthur H. Edwards wrote:

Gavin:

Thanks for your response.

Fopr some reason, when I run this I don't get a message that there 
is no inversion. Here is the snippet.


-> continue with kgen or edit the GaN_3dc.inst file and rerun 
lstart (c/e)

c
-> in  GaN_3dc.in1_st  select   RKmax ( usually 5.0 - 9.0 ), 
LVNS and LOs

-> in  GaN_3dc.in2_st  select   GMAX and Fermi-Energy method
>   inputfiles prepared (12:23:21)
inputfiles prepared
next is kgen
>   kgen (12:23:21)   24  symmetry operations without inversion
inversion added (non-spinpolarized non-so calculation)
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions 
of G)


I'm missing the line after inputfiles prepared, yet, in the kgen 
call, you see that no inversion is flagged.


Art Edwards

--
  Arthur H. Edwards
edwards...@fastmail.fm 



On Mon, May 25, 2020, at 5:56 AM, Gavin Abo wrote:


FYI, it looks like case.in1(c) and case.in2(c) is automatically 
created (in WIEN2k 19.2) around the "inputfiles prepared" when "c" 
is answered for the following question:


username@computername:~/wiendata/GaN_3db$ init_lapw
...
-> continue with kgen or edit the GaN_3db.inst file and rerun 
lstart (c/e)

c
File  is unavailable.
-> in  GaN_3db.in1_st  select   RKmax ( usually 5.0 - 9.0 ), 
LVNS and LOs

-> in  GaN_3db.in2_st  select   GMAX and Fermi-Energy method
>  inputfiles prepared    (05:41:45)
 inputfiles prepared
 inversion is NOT present
>   inputfiles for lapw1c/2c prepared, no inversion present    
(05:41:45)

...
  init_lapw finished ok
username@computername:~/wiendata/GaN_3db$ ls -l *.in1* *.in2*
-rw-rw-r-- 1 username username 563 May 25 05:44 GaN_3db.in1c
-rw-rw-r-- 1 username username 563 May 25 05:44 GaN_3db.in1_st
-rw-rw-r-- 1 username username 297 May 25 05:41 GaN_3db.in2c
-rw-rw-r-- 1 username username 171 May 25 05:41 GaN_3db.in2_ls
-rw-rw-r-- 1 username username 297 May 25 05:41 GaN_3db.in2_st
-rw-rw-r-- 1 username username 126 May 25 05:40 GaN_3db.in2_sy
On 5/25/2020 12:37 AM, Peter Blaha wrote:
When you use   init_lapw in sequential mode, it asks many 
questions at each step. In one of the steps you were asked to copy 
the generated input files and you probably did not say yes at that 
point.


In any case, I recommend to run

x nn    (or setrmt case);  x sgroup; x symmetry
to check the symmetry and correctness of your struct file. Once 
this has passed without 

[Wien] [SPAM?] Re: New installation of W2k

[Gavin Abo]

Are you getting during the "x symmetry" step of init_lapw that it "does 
not contain inversion"?


-> continue with symmetry (old case.struct) or use/edit 
GaN_3db.struct_sgroup ? (c/e)

c
 next is symmetry
>   symmetry    (14:50:47)  SPACE GROUP DOES NOT CONTAIN INVERSION
0.0u 0.0s 0:00.03 0.0% 0+0k 160+48io 1pf+0w

The init_lapw script does a check using grep, is grep working ok and 
showing after "x symmetry" that the output file "does not contain 
inversion"?


username@computername:~/wiendata/GaN_3db$ grep INVERSION *.outputs
 PGBSYM: SPACE GROUP DOES NOT CONTAIN INVERSION

The messages that you seem to be missing in the output on the screen in 
the terminal appear to be related to the echo command. Are you running 
init_lapw directly in the terminal, or are you perhaps running from 
within a job script, or do you know if you perhaps you have something 
set on your system that might be redirecting echo from the terminal to 
somewhere else like an output file?  You might check if the echo command 
is working for example with:


username@computername:~/wiendata/GaN_3db$ echo $WIENROOT
/home/username/WIEN2k


On 5/25/2020 2:07 PM, Arthur H. Edwards wrote:

Gavin:

Thanks for your response.

Fopr some reason, when I run this I don't get a message that there is 
no inversion. Here is the snippet.


-> continue with kgen or edit the GaN_3dc.inst file and rerun 
lstart (c/e)

c
-> in  GaN_3dc.in1_st  select   RKmax ( usually 5.0 - 9.0 ), LVNS 
and LOs

-> in  GaN_3dc.in2_st  select   GMAX and Fermi-Energy method
>   inputfiles prepared (12:23:21)
inputfiles prepared
next is kgen
>   kgen (12:23:21)   24  symmetry operations without inversion
inversion added (non-spinpolarized non-so calculation)
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)

I'm missing the line after inputfiles prepared, yet, in the kgen call, 
you see that no inversion is flagged.


Art Edwards

--
  Arthur H. Edwards
edwards...@fastmail.fm 



On Mon, May 25, 2020, at 5:56 AM, Gavin Abo wrote:


FYI, it looks like case.in1(c) and case.in2(c) is automatically 
created (in WIEN2k 19.2) around the "inputfiles prepared" when "c" is 
answered for the following question:


username@computername:~/wiendata/GaN_3db$ init_lapw
...
-> continue with kgen or edit the GaN_3db.inst file and rerun 
lstart (c/e)

c
File  is unavailable.
-> in  GaN_3db.in1_st  select   RKmax ( usually 5.0 - 9.0 ), LVNS 
and LOs

-> in  GaN_3db.in2_st  select   GMAX and Fermi-Energy method
>  inputfiles prepared    (05:41:45)
 inputfiles prepared
 inversion is NOT present
>   inputfiles for lapw1c/2c prepared, no inversion present    (05:41:45)
...
  init_lapw finished ok
username@computername:~/wiendata/GaN_3db$ ls -l *.in1* *.in2*
-rw-rw-r-- 1 username username 563 May 25 05:44 GaN_3db.in1c
-rw-rw-r-- 1 username username 563 May 25 05:44 GaN_3db.in1_st
-rw-rw-r-- 1 username username 297 May 25 05:41 GaN_3db.in2c
-rw-rw-r-- 1 username username 171 May 25 05:41 GaN_3db.in2_ls
-rw-rw-r-- 1 username username 297 May 25 05:41 GaN_3db.in2_st
-rw-rw-r-- 1 username username 126 May 25 05:40 GaN_3db.in2_sy
On 5/25/2020 12:37 AM, Peter Blaha wrote:
When you use   init_lapw in sequential mode, it asks many questions 
at each step. In one of the steps you were asked to copy the 
generated input files and you probably did not say yes at that point.


In any case, I recommend to run

x nn    (or setrmt case);  x sgroup; x symmetry
to check the symmetry and correctness of your struct file. Once this 
has passed without errors, initialize in batch mode:


init_lapw -h  (for options)
init -b -.

Check the output on the screen for problems.
If necessary you can repeat this command with different options.

Regards

Am 25.05.2020 um 08:05 schrieb Arthur H. Edwards:


Prof Blaha:

Thanks very much for such a quick response.l I was using the 
command line. Specifically, Iused init_lapw starting with the 
.struct file I'm attaching. I didn't modify any of the files that 
resulted from the various sub processes. I woild be glad to send 
anything else you might find useful.


Art Edwards

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Re: [Wien] [SPAM?] Should the valence electrons configuration of charge transfer insulators be changed ?

[Peter Blaha]

WIEN2k is an "ab initio" method. You cannot assign a certain number of 
VALENCE electrons to a specific atom. Only core electrons are specific 
to an atom and its occupation can be constraint.


The term "charge transfer insulator" describes a situation if the CBM 
and VBM has states on different atoms, thus an excitation changes the 
"valence" of the atoms. In contrast, a Mott insulator would have CBM and 
VBM on the same atoms (eg. a d-d transition and an excitation does not 
change the charge state.
A charge transfer insulator does not require that you move electrons 
around yourself.


However, often such systems are not well described by standard GGA 
calculations and you may need LDA+U, EECE or hybrid-DFT.
This is also not "ab initio", because you have to make the decision and 
use for metallic fcc Co standard GGA, but for CuO GGA+U, but thats at 
the moment the state of the art.


Am 18.11.2019 um 16:32 schrieb ??:

Respected Prof. Blaha,

Thanks for your detailed explation. The method I followed in the 
core-EELS calculation is consistent with what you said, setting core 
hole, adding electrons to background charge, etc. However, if I simply 
remove one oxygen 2p electron and simply add one electron in Cu 3d orbit 
to simulate Cu-based HTSC oxides charge transfer insulators, is this 
method feasible in Wien2k ?


Best wishes !

Yifan Ding (Ph.D candidate)

Institute of Physics, Chinese Academy of Sciences (CAS)
Address: No.8 Zhongguancun South 3rd Street, Haidian District, Beijing
100190 China
E-mail: yfding0...@foxmail.com

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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] [SPAM?] Should the valence electrons configuration of charge transfer insulators be changed ?

[??????]

Respected Prof. Blaha,


Thanks for your detailed explation. The method I followed in the core-EELS 
calculation is consistent with what you said, setting core hole, adding 
electrons to background charge, etc. However, if I simply remove one oxygen 2p 
electron and simply add one electron in Cu 3d orbit to simulate Cu-based HTSC 
oxides charge transfer insulators, is this method feasible in Wien2k ?


Best wishes !


Yifan Ding (Ph.D candidate)


Institute of Physics, Chinese Academy of Sciences (CAS)
Address: No.8 Zhongguancun South 3rd Street, Haidian District, Beijing
100190 China
E-mail: yfding0...@foxmail.com
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Re: [Wien] [SPAM?] Should the valence electrons configuration of charge transfer insulators be changed ?

[Laurence Marks]

>2) Slaters transistion state is a well known concept to calculate the
>XPS binding energy of a core state, where you would remove the excited
>electron from the system (it comes out and goes to the detector). It has
>NOTHING to do in EELS , where the excited electron stays in the system
>(except if you would attempt to calculate the absolute energy of an edge).

Hmmm. If you put the excited state into the system it goes into the LUMO as
you say in 3), in general the wrong place. Therefore I will argue that
treating it as "gone" via a Slater method in EELS makes physical sense. I
don't agree with the physics of adding it back as a real electron, sorry,
as background seems the only appropriate way.

N.B., of course, if due to the core hole (fractional or full) previously
unoccupied states at the target atom drop below the Fermi energy they will
now get filled which can be unphysical. I can't see how one avoids this for
a metal or a small gap insulator within standard DFT; neither the mixer nor
lapw2 currently have atom occupancy constraints. Using runfsm can avoid
this in some cases.

_
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

On Mon, Nov 18, 2019, 01:12 Peter Blaha 
wrote:

> I'll add a few statements about core-EELS:
>
> 1) Core hole: In principle we want to simulate the excitation of ONE
> core electron into the conduction band. Thus one should create a big
> supercell (as big as possible, at least 64 atoms) and put a full core
> hole (I guess this was NOT yet mentioned, but is the most important
> point of the discussion !). This hole will be partially screened,
> and with our limited supercell size and the static DFT approximation,
> this screening could be incomplete and thus one sometimes uses
> "empirically" 1/2  or no core hole (in particular for metals) at all.
> This is an often used method, but of course it is no longer "ab initio".
>
> 2) Slaters transistion state is a well known concept to calculate the
> XPS binding energy of a core state, where you would remove the excited
> electron from the system (it comes out and goes to the detector). It has
> NOTHING to do in EELS , where the excited electron stays in the system
> (except if you would attempt to calculate the absolute energy of an edge).
>
> 3) excited electron: In principle it is clear that the excited electron
> should go into a dipole allowed conduction band state. However, we have
> NO MEANS to select such a state and the electron will go into the first
> empty states in the system in a scf procedure.If we feel that this state
> is not the state where it would go in experiment, it is better to put
> the electron into the "background" charge (mixer). E.g in NiO the O-1s
> electron should go into a O-2p state. However, the first conduction
> bands are Ni-d states in the supercell calculation and thus adding an
> electron to the valence electrons is not appropriate. In the case of
> cuprates, I'd probably add it to the valence, since the "hole" state is
> a mixture of Cu-d-x2-y2 - O-2p and thus at least partly it is ok to put
> the electron into it. In any case, I'd do the calculation with both,
> adding the electron to valence or to background.
>
> 4) spin state: It is of course clear, that the photon does not change
> the spin state of the excited electron.In a spin-polarized calculation
> when you put the electron into the valence, it is usually obeyed anyway,
> because the missing core electron of "spin-up" will lower the potential
> of spin-up and the electron will go into the spin-up conduction bands,
> preserving the total spin of the system.
> However, correlations within the conduction bands could change this
> anyway, because the "other electrons" could react on the presence of an
> additional spin-up electron.This is in particular true for correlated TM
> oxides. And if you use the background-option, the spin.state is not
> defined anyway, since the background option cannot be done spin-selective.
>
> In non-spinpolarized calculations it should not really matter.
>
>
>
> Am 17.11.2019 um 14:58 schrieb 丁一凡:
> > As we all know, DFT deals with the system in the ground state. When
> > dealing with the charge transfer insulator system, can I modify the
> > valence electronic configuration after initialization and before SCF and
> > EELS (Electron Energy Loss Spectroscopy) calculations ?
> >
> > The Cu-based high temperature superconducting (HTSC) oxides are known to
> > be insulators of a charge-transfer type, with the charge-transfer (CT)
> > gap originating from the energy difference between the O(2p) and the
> > Cu(3dx2-y2) orbitals. Before calculating EELS of Cu-based HTSC oxides,
> > will it make the result reasonable if their valence electron
> > configuration is changed ? For example, we remove one oxygen 2p electron
> > and add one electron in Cu 3d orbit. Just like the treatment of core

Re: [Wien] [SPAM?] Should the valence electrons configuration of charge transfer insulators be changed ?

[Peter Blaha]

I'll add a few statements about core-EELS:

1) Core hole: In principle we want to simulate the excitation of ONE 
core electron into the conduction band. Thus one should create a big 
supercell (as big as possible, at least 64 atoms) and put a full core 
hole (I guess this was NOT yet mentioned, but is the most important 
point of the discussion !). This hole will be partially screened, 
and with our limited supercell size and the static DFT approximation, 
this screening could be incomplete and thus one sometimes uses 
"empirically" 1/2  or no core hole (in particular for metals) at all.

This is an often used method, but of course it is no longer "ab initio".

2) Slaters transistion state is a well known concept to calculate the 
XPS binding energy of a core state, where you would remove the excited 
electron from the system (it comes out and goes to the detector). It has 
NOTHING to do in EELS , where the excited electron stays in the system 
(except if you would attempt to calculate the absolute energy of an edge).


3) excited electron: In principle it is clear that the excited electron 
should go into a dipole allowed conduction band state. However, we have 
NO MEANS to select such a state and the electron will go into the first 
empty states in the system in a scf procedure.If we feel that this state 
is not the state where it would go in experiment, it is better to put 
the electron into the "background" charge (mixer). E.g in NiO the O-1s 
electron should go into a O-2p state. However, the first conduction 
bands are Ni-d states in the supercell calculation and thus adding an 
electron to the valence electrons is not appropriate. In the case of 
cuprates, I'd probably add it to the valence, since the "hole" state is 
a mixture of Cu-d-x2-y2 - O-2p and thus at least partly it is ok to put 
the electron into it. In any case, I'd do the calculation with both, 
adding the electron to valence or to background.


4) spin state: It is of course clear, that the photon does not change 
the spin state of the excited electron.In a spin-polarized calculation 
when you put the electron into the valence, it is usually obeyed anyway, 
because the missing core electron of "spin-up" will lower the potential 
of spin-up and the electron will go into the spin-up conduction bands, 
preserving the total spin of the system.
However, correlations within the conduction bands could change this 
anyway, because the "other electrons" could react on the presence of an 
additional spin-up electron.This is in particular true for correlated TM 
oxides. And if you use the background-option, the spin.state is not 
defined anyway, since the background option cannot be done spin-selective.


In non-spinpolarized calculations it should not really matter.



Am 17.11.2019 um 14:58 schrieb ??:
As we all know, DFT deals with the system in the ground state. When 
dealing with the charge transfer insulator system, can I modify the 
valence electronic configuration after initialization and before SCF and 
EELS (Electron Energy Loss Spectroscopy) calculations ?


The Cu-based high temperature superconducting (HTSC) oxides are known to 
be insulators of a charge-transfer type, with the charge-transfer (CT) 
gap originating from the energy difference between the O(2p) and the 
Cu(3dx2-y2) orbitals. Before calculating EELS of Cu-based HTSC oxides, 
will it make the result reasonable if their valence electron 
configuration is changed ? For example, we remove one oxygen 2p electron 
and add one electron in Cu 3d orbit. Just like the treatment of core 
hole effect. For a ??core-hole?? calculation we will edit super.inc and 
remove one core electron from the desired atom and state (1s or 2p, 
...). Then we add the missing electron either in super.inm (background 
charge) or super.in2 (add it to the valence electrons).


This problem haunts me for several weeks, and my question is still 
unsolved after consulting the previous mailing list. Any comment(s) 
would be highly appreciated. Thanks in advance!


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Re: [Wien] [SPAM?] Should the valence electrons configuration of charge transfer insulators be changed ?

[Laurence Marks]

To my knowledge, the closest you can come is the LDA 1/2 method, and/or LDA
(or GGA) +U. These are related to what is called the "Slater-Janak
transition state approach", although not many people use it. My group found
it useful for VXPS spectra of some lanthanides, see DOI:
10.1103/PhysRevMaterials.2.025001.

However, I am not sure that this is appropriate for EELS, unless you are
using low energy electrons (e.g. 1-100 eV). For standard core-loss EELS the
changes when using a Slater approach are so large that they will probably
swamp these effects. Also important for conventional EELS are standard
channelling issues -- to my knowledge no code currently can correctly
include both the dynamical diffraction terms and the solid-state transition
terms with full rigor.

On Sun, Nov 17, 2019 at 7:59 AM 丁一凡  wrote:

> As we all know, DFT deals with the system in the ground state. When
> dealing with the charge transfer insulator system, can I modify the valence
> electronic configuration after initialization and before SCF and EELS
> (Electron Energy Loss Spectroscopy) calculations ?
>
> The Cu-based high temperature superconducting (HTSC) oxides are known to
> be insulators of a charge-transfer type, with the charge-transfer (CT) gap
> originating from the energy difference between the O(2p) and the
> Cu(3dx2-y2) orbitals. Before calculating EELS of Cu-based HTSC oxides, will
> it make the result reasonable if their valence electron configuration is
> changed ? For example, we remove one oxygen 2p electron and add one
> electron in Cu 3d orbit. Just like the treatment of core hole effect. For a
> “core-hole” calculation we will edit super.inc and remove one core electron
> from the desired atom and state (1s or 2p, ...). Then we add the missing
> electron either in super.inm (background charge) or super.in2 (add it to
> the valence electrons).
>
> This problem haunts me for several weeks, and my question is still
> unsolved after consulting the previous mailing list. Any comment(s) would
> be highly appreciated. Thanks in advance!
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
>
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>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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[Wien] [SPAM?] Should the valence electrons configuration of charge transfer insulators be changed ?

[??????]

As we all know, DFT deals with the system in the ground state. When dealing 
with the charge transfer insulator system, can I modify the valence electronic 
configuration after initialization and before SCF and EELS (Electron Energy 
Loss Spectroscopy) calculations ?


The Cu-based high temperature superconducting (HTSC) oxides are known to be 
insulators of a charge-transfer type, with the charge-transfer (CT) gap 
originating from the energy difference between the O(2p) and the Cu(3dx2-y2) 
orbitals. Before calculating EELS of Cu-based HTSC oxides, will it make the 
result reasonable if their valence electron configuration is changed ? For 
example, we remove one oxygen 2p electron and add one electron in Cu 3d orbit. 
Just like the treatment of core hole effect. For a ??core-hole?? calculation we 
will edit super.inc and remove one core electron from the desired atom and 
state (1s or 2p, ...). Then we add the missing electron either in super.inm 
(background charge) or super.in2 (add it to the valence electrons).


This problem haunts me for several weeks, and my question is still unsolved 
after consulting the previous mailing list. Any comment(s) would be highly 
appreciated. Thanks in advance!___
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Re: [Wien] [SPAM maybe] The dielectric function

[Peter Blaha]

Please note that   the kramers-kronig transformation is non-additive for 
spin-up + spin-dn.


Thus one should use   addjoint-updn_lapw   to combine the up and dn-spin 
eps-2 after joint and execute   x kram without -up/dn switch.


Have a look into the UG (addjoint-updn + joint)

Am 11.01.2019 um 12:32 schrieb Karel Vyborny:

In the basic form, run

x optic -c -up
x joint -up
x kram -up

after finishing the self-consistent loop. These are three programs of 
the package which need their own input files. Look it up in the UG. To 
get the

spin down part, use -dn instead of -up

Karel


--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459


On Fri, 11 Jan 2019, karima Physique wrote:


Dear Wien2k users;
how to calculate the dielectric function for spin-up only? or  for 
spin-dn only?





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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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Re: [Wien] [SPAM maybe] The dielectric function

[Karel Vyborny]

In the basic form, run

x optic -c -up
x joint -up
x kram -up

after finishing the self-consistent loop. These are three programs of the 
package which need their own input files. Look it up in the UG. To get the

spin down part, use -dn instead of -up

Karel


--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459


On Fri, 11 Jan 2019, karima Physique wrote:


Dear Wien2k users;
how to calculate the dielectric function for spin-up only? or  for spin-dn only?

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[Wien] [SPAM?] AW: Qestion about DOS results

[Fecher, Gerhard]

I wonder that the only report on a complete (!) structure determination from 
experiments has much more atoms

Kovba L.M., Komarevtseva N.I., Kuzmicheva E.U. 
Sov. Radiochem. (1979) 21, 650-653
(I don't have the original paper, maybe Lyudmila can help)

Space group   Pnma (62) 
Cell parameters   a = 0.6849(3), b = 0.8274(6), c = 3.1706(16) nm, alpha = 90, 
beta = 90, gamma = 90°
Atom coordinates   Site Elements Wyck. Sym. x y z 
U1 U 8d 1 0.223 -0.004 0.0281  
U2 U 8d 1 0.276 -0.020 0.1548  
U3 U 8d 1 0.268 -0.002 0.2875  
U4 U 8d 1 0.234 0.004 0.4040  
O1 O 4c .m. 0.242 1/4 0.0289  
O2 O 4c .m. 0.296 1/4 0.1529  
O3 O 4c .m. 0.231 1/4 0.2871  
O4 O 4c .m. 0.234 1/4 0.3954  
O5 O 4c .m. 0.255 3/4 0.0331  
O6 O 4c .m. 0.298 3/4 0.1500  
O7 O 4c .m. 0.222 3/4 0.2895  
O8 O 4c .m. 0.225 3/4 0.3919  
O9 O 8d 1 0.295 0.006 0.0949  
O10 O 8d 1 0.048 0.002 0.2471  
O11 O 8d 1 0.475 0.008 0.3423  
O12 O 8d 1 0.565 0.996 0.5330  
O13 O 8d 1 0.059 0.005 0.3299  
O14 O 8d 1 0.051 0.007 0.4580 
 
from other calculations, it seems that LDA+U results in equal magnetic moments 
at the U atoms of 1.14 mu_B each,
they report only moments of U1 and U2 but the structure shown in Fig 5 of this 
work clearly has clearly 4 U atoms ?
N. A. Brincat et al, DaltonTrans. 44 (2015) 2613
(In Inorg. Chem. the authors report also other calculations assuming other 
structures for U2O5)



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 [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence 
Marks [l-ma...@northwestern.edu]
Gesendet: Dienstag, 11. Dezember 2018 19:33
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Qestion about DOS results

Sorry, but I will disagree:  set the O to non magnetic. It will save a lot of 
time.

Also, I suggest some care with +U for f's. At least for the 4f +U 
over-localizes them.

On Tue, Dec 11, 2018, 12:25 delamora mailto:delam...@unam.mx> 
wrote:

U2O5 seems to be a difficult system;

What I see is a Pnma system with 16 formula units, also, U is a 5f so it is not 
so localized as 4f and the magnetic moment (mm) is not so strong.

Another point is; Do the U mm have a parallel or antiparallel interaction?
I found an article that calculated the electronic structure;
DOI: 10.1021/acs.inorgchem.7b00014
Inorg. Chem. 2017, 56, 4468−4473
where they find a small difference between ferro and antiferro arrangements, 
and they do not report the U mm

You do not need to put 'O' as non magnetic, you can put all atoms as 'up' and 
the calculation will reduce their mm


Pablo



Dear Prof. Peter, Gerhard and Lyudmila

I little bit confused with the comments about my calculation. I actually have a 
semiconductor system of U(2 atoms)-O (5 atoms). I defined the spin as UP-for 
both U atoms and non-for O atoms. Here I am giving the case.inst file for your 
consideration.


U
Rn 3
5, 3,3.0  N
5, 3,0.0  N
6, 2,1.0  N
6, 2,0.0  N
7,-1,1.0  N
7,-1,1.0  N
U
Rn 3
5, 3,3.0  N
5, 3,0.0  N
6, 2,1.0  N
6, 2,0.0  N
7,-1,1.0  N
7,-1,1.0  N
O
He 3
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
O
He 3
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
O
He 3
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
O
He 3
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
O
He 3
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N

 END of input (instgen_lapw)


Please show me if this is wrong

Thank you

Shayam


On Tuesday, December 11, 2018 4:14 AM, "Fecher, Gerhard" 
mailto:fec...@uni-mainz.de>> wrote:


Dear  Lyudmila,
that's a strange remark,
it means, if I change the structure and the type of atoms the result becomes 
different,
but it means nothing if I don't know the structure and the elements

I also wonder what " ferromagnetic and nonmagnetic elements" should be
and why you have a ferromagnetic order in cases where the magnetic moments have 
opposite signs (atoms 1/2 and 7/8 in your example).
seems there is some confusion with physical concepts this is a ferrimagnet (i 
not o).

The behaviour of the magnetic moments of alloys is very often in accordance 
with the so called Slater Pauling rule
that is, the total moment depends on the number of valence electrons and the 
individual moments are adjusted to  result in the correct total moment.
For localized moment systems it is caused by a trapping of the Fermi energy in 
a minimum of the density of states for minority  (or majority) electrons.
Maybe this explains your observation. It's not a miracle, it's physics.

Re: [Wien] [SPAM?] How to obtain ELNES simulation results consistent with experiments ?

[Peter Blaha]

I do not understand your statement:

> As it is supercell, I calculated every peak of unequivalent O K edge and
> summed them. I'm not sure all the steps I have done are right. The


Of course, only atom 7 has the core hole, the other atoms of the 
supercell can contribute to screening. But only the spectrum of atom 7 
is meaningful, not that of the other O atoms. So don't sum up anything, 
just calculate the spectrum for atom 7.


On 10/15/18 1:53 PM, yfding wrote:
This problem haunts me for nearly a year, and my questions are still 
unsolved after consulting a lot of literature and mailing list.


I tried to get Oxygen K edge of the 3*3*3 SrCrO3 supercell.

In my calculations, I first converted the SrCrO3 (space group P4/mmm) 
into a SrCrO3 3*3*3 supercell (space group P1) in CrystalMaker, then 
transformed the SrCrO3supercell.cif file into SrCrO3supercell.struct 
file under the Wien2k case directory, labelled one oxygen atom to make 
this atom unique, did initialization, and accepted all the queries from 
nn complaints. The initialization parameters were as follows:


   Rmt: Sr:2.40  Cr:1.78  O:1.61
   potential: GGA of PBE-96
   separation energy: -6.0 Ry
   RKmax: 7.0
   Max L in WF: 10
   number of k points in the whole BZ: 5*5*5
   number of k points in the irreducible wedge of the BZ: 18

Then I edited SrCrO3.inc and removed one core electron from the 7th 
atom, i.e. 1st Oxygen atom 1s state. Next I changed 0.0 to -1.0 in 
SrCrO3.inm. Then run SCF in parallel (energy convergence 0.0001 Ry).


Then,
-edited case.innes :

   SrCrO3 O K edge
   7            (atom)
   1, 0        (n, l core)
   532       (E-Loss of 1st edge in eV)
   200   (energy of the incident electrons in keV)
   -5.0 20.0 0.1        (minimum energy, energy step, maximum energy)
   0.37  0.75   (collection semiangle, convergence semiangle, both in mrad)
   50 1   (NR, NT, defining the integration mesh in the detector plane)
   0.7   (spectrometer broadening in eV)
   OUTPUT
   0                   (full output)
   DETECTOR POSITION
   0.0 0.0             (thetax, thetay)
   MODUS
   energy              (dscs wrt what?)
   ORIENTATION SENSITIVE
   0.0 0.0 0.0
   SELECTION RULE
   n                   (selection rule)
   LSELECTION RULE
   d
   INITIALIZATION
   y y                (dos and xdos handling)
   y y                (handling of rotation matrices)
   QGRID
   U
   END

- x lapw1
- x lapw2 -qtl
- x qtl -telnes
- x telnes3
- x broadening

As it is supercell, I calculated every peak of unequivalent O K edge and 
summed them. I'm not sure all the steps I have done are right. The 
result is different from the TEM EELS experiment (The O K edge EELS 
spectra were studied on an JEOL ARM200F Cs-corrected TEM with a FEG and 
a Gatan parallel electron-energy-loss spectroscope). The relative 
strength and position of the peaks are completely inconsistent.


It's not just this example, but I've had the same problem with all the 
other materials. I thought about all the possible reasons, and looked up 
lots of literature and mailing lists, but I couldn't get the calculation 
results closer to the experiment. I want to know how to obtain ELNES 
simulation results consistent with experiments ?


Any comment(s) would be highly appreciated. Thanks in advance!



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Re: [Wien] [SPAM?] How to obtain ELNES simulation results consistent with experiments ?

[Laurence Marks]

There are two fundamental issues:
a) How to handle the dynamical diffraction of the swift electrons.
b) How to handle the core hole.

To my knowledge no DFT code handles a) correctly. (Some details are in Chpt
5 of "High-Resolution Transmission Electron Microscopy: and Associated
Techniques" Eds Buseck, Cowley  and Eyring.) Particularly if you are on a
zone axis dynamical diffraction effects (often called channeling, but this
is not fully rigorous in my opinion) can be very strong. One way to
minimize the effect is to tilt off the zone axis to a pseudo-kinematical
condition. Of course, by doing this you lose imaging. You might (very
might) be able to reduce the issue by using a larger collection angle
making it similar to Precession (e.g. DOI 10.1016/j.ultramic.2012.11.007).
I am not sure if people have really explored this enough.

For the core hole, from what I have seen (I am not a full EELS expert)
often how much of a core hole one wants is an "adjustable parameter". At
least with Slater Transition Theory it should only be 1/2 a hole.

Not an easy problem, and I am not convinced that it has been fully solved
although I would be willing to be proved wrong.

On Mon, Oct 15, 2018 at 6:54 AM yfding  wrote:

> This problem haunts me for nearly a year, and my questions are still
> unsolved after consulting a lot of literature and mailing list.
>
> I tried to get Oxygen K edge of the 3*3*3 SrCrO3 supercell.
>
> In my calculations, I first converted the SrCrO3 (space group P4/mmm) into
> a SrCrO3 3*3*3 supercell (space group P1) in CrystalMaker, then transformed
> the SrCrO3supercell.cif file into SrCrO3supercell.struct file under the
> Wien2k case directory, labelled one oxygen atom to make this atom unique,
> did initialization, and accepted all the queries from nn complaints. The
> initialization parameters were as follows:
>
>   Rmt: Sr:2.40  Cr:1.78  O:1.61
>   potential: GGA of PBE-96
>   separation energy: -6.0 Ry
>   RKmax: 7.0
>   Max L in WF: 10
>   number of k points in the whole BZ: 5*5*5
>   number of k points in the irreducible wedge of the BZ: 18
>
> Then I edited SrCrO3.inc and removed one core electron from the 7th atom,
> i.e. 1st Oxygen atom 1s state. Next I changed 0.0 to -1.0 in SrCrO3.inm.
> Then run SCF in parallel (energy convergence 0.0001 Ry).
>
> Then,
> -edited case.innes :
>
>   SrCrO3 O K edge
>   7(atom)
>   1, 0(n, l core)
>   532   (E-Loss of 1st edge in eV)
>   200   (energy of the incident electrons in keV)
>   -5.0 20.0 0.1(minimum energy, energy step, maximum energy)
>   0.37  0.75   (collection semiangle, convergence semiangle, both in mrad)
>   50 1   (NR, NT, defining the integration mesh in the detector plane)
>   0.7   (spectrometer broadening in eV)
>   OUTPUT
>   0   (full output)
>   DETECTOR POSITION
>   0.0 0.0 (thetax, thetay)
>   MODUS
>   energy  (dscs wrt what?)
>   ORIENTATION SENSITIVE
>   0.0 0.0 0.0
>   SELECTION RULE
>   n   (selection rule)
>   LSELECTION RULE
>   d
>   INITIALIZATION
>   y y(dos and xdos handling)
>   y y(handling of rotation matrices)
>   QGRID
>   U
>   END
>
> - x lapw1
> - x lapw2 -qtl
> - x qtl -telnes
> - x telnes3
> - x broadening
>
> As it is supercell, I calculated every peak of unequivalent O K edge and
> summed them. I'm not sure all the steps I have done are right. The result
> is different from the TEM EELS experiment (The O K edge EELS spectra were
> studied on an JEOL ARM200F Cs-corrected TEM with a FEG and a Gatan parallel
> electron-energy-loss spectroscope). The relative strength and position of
> the peaks are completely inconsistent.
>
> It's not just this example, but I've had the same problem with all the
> other materials. I thought about all the possible reasons, and looked up
> lots of literature and mailing lists, but I couldn't get the calculation
> results closer to the experiment. I want to know how to obtain ELNES
> simulation results consistent with experiments ?
>
> Any comment(s) would be highly appreciated. Thanks in advance!
>
>
>

-- 
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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[Wien] [SPAM?] How to obtain ELNES simulation results consistent with experiments ?

[yfding]

This problem haunts me for nearly a year, and my questions are still unsolved 
after consulting a lot of literature and mailing list. 


I tried to get Oxygen K edge of the 3*3*3 SrCrO3 supercell.



In my calculations, I first converted the SrCrO3 (space group P4/mmm) into a 
SrCrO3 3*3*3 supercell (space group P1) in CrystalMaker, then transformed the 
SrCrO3supercell.cif file into SrCrO3supercell.struct file under the Wien2k case 
directory, labelled one oxygen atom to make this atom unique, did 
initialization, and accepted all the queries from nn complaints. The 
initialization parameters were as follows:


  Rmt: Sr:2.40  Cr:1.78  O:1.61 
  potential: GGA of PBE-96
  separation energy: -6.0 Ry
  RKmax: 7.0
  Max L in WF: 10
  number of k points in the whole BZ: 5*5*5
  number of k points in the irreducible wedge of the BZ: 18


Then I edited SrCrO3.inc and removed one core electron from the 7th atom, i.e. 
1st Oxygen atom 1s state. Next I changed 0.0 to -1.0 in SrCrO3.inm. Then run 
SCF in parallel (energy convergence 0.0001 Ry). 


Then, 
-edited case.innes :


  SrCrO3 O K edge
  7(atom)
  1, 0(n, l core)
  532   (E-Loss of 1st edge in eV)
  200   (energy of the incident electrons in keV)
  -5.0 20.0 0.1(minimum energy, energy step, maximum energy)
  0.37  0.75   (collection semiangle, convergence semiangle, both in mrad)
  50 1   (NR, NT, defining the integration mesh in the detector plane)
  0.7   (spectrometer broadening in eV)
  OUTPUT
  0   (full output)
  DETECTOR POSITION
  0.0 0.0 (thetax, thetay)
  MODUS
  energy  (dscs wrt what?)
  ORIENTATION SENSITIVE
  0.0 0.0 0.0
  SELECTION RULE
  n   (selection rule)
  LSELECTION RULE
  d
  INITIALIZATION
  y y(dos and xdos handling)
  y y(handling of rotation matrices)
  QGRID
  U
  END



- x lapw1
- x lapw2 -qtl  
- x qtl -telnes
- x telnes3
- x broadening


As it is supercell, I calculated every peak of unequivalent O K edge and summed 
them. I'm not sure all the steps I have done are right. The result is different 
from the TEM EELS experiment (The O K edge EELS spectra were studied on an JEOL 
ARM200F Cs-corrected TEM with a FEG and a Gatan parallel electron-energy-loss 
spectroscope). The relative strength and position of the peaks are completely 
inconsistent. 


It's not just this example, but I've had the same problem with all the other 
materials. I thought about all the possible reasons, and looked up lots of 
literature and mailing lists, but I couldn't get the calculation results closer 
to the experiment. I want to know how to obtain ELNES simulation results 
consistent with experiments ?


Any comment(s) would be highly appreciated. Thanks in advance!___
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[Wien] [SPAM?] Re: Help me to solve #194 SG perovskites structure in AFM phase calculation problem

[Enamul Haque]

Dear Sir,
I did a mistake in my previous email.
here is correct inst configuration from attached struct file:This configuration 
is uddu and not udud. Right?If it is uddu configuration then please guide me 
how to get udud configuration (I can switch the spin manually but I just want 
to be sure that why I am not getting from instge_lapw -ask). 

..
Fe
Ar 3  
3, 2,2.0  N
3, 2,2.0  N
3,-3,2.5  N
3,-3,0.0  N
4,-1,1.0  N
4,-1,0.5  N..
Fe
Ar 3  
3, 2,2.0  N
3, 2,2.0  N
3,-3,0.0  N
3,-3,2.5  N
4,-1,0.5  N
4,-1,1.0  N

generated from 
8 Atoms found:  with labels Cs1  Cs2  Cs3  Fe1  Cl1  Cl2  Cl3  Fe2  
generate atomic configuration for atom 1 : Cs1
select spinpolarization up, dn or non-magnetic ( u, d, n )
n
generate atomic configuration for atom 2 : Cs2
select spinpolarization up, dn or non-magnetic ( u, d, n )
n
generate atomic configuration for atom 3 : Cs3
select spinpolarization up, dn or non-magnetic ( u, d, n )
n
generate atomic configuration for atom 4 : Fe1
select spinpolarization up, dn or non-magnetic ( u, d, n )
u
generate atomic configuration for atom 5 : Cl1
select spinpolarization up, dn or non-magnetic ( u, d, n )
n
generate atomic configuration for atom 6 : Cl2
select spinpolarization up, dn or non-magnetic ( u, d, n )
n
generate atomic configuration for atom 7 : Cl3
select spinpolarization up, dn or non-magnetic ( u, d, n )
n
generate atomic configuration for atom 8 : Fe2
select spinpolarization up, dn or non-magnetic ( u, d, n )
d

Best Regards,

Enamul HaqueMawlana Bhashani Science and Technology UniversityTangail, 
Bangladesh.Email: enamul@mailaps.orgCell: +8801831911133 

On Thursday, August 23, 2018, 5:20:03 PM GMT+6, Enamul Haque 
 wrote:  
 
 Dear Sir,We get SG  8 Cm if we run sgroup with "x sgroup -settol .0100".
Anyway, now we are convinced with SG P63mc which belongs to the hexagonal 
family.
>From the new structure file (two Fe sites with multi. 2) we got below 
>case.inst file but I am not able to get the point "how I can decide udud 
>configuration" from this case.inst file?.
Fe
Ar 3  
3, 2,2.0  N
3, 2,2.0  N
3,-3,2.5  N
3,-3,0.0  N
4,-1,1.0  N >>> u
4,-1,0.5  N >>> d
Fe
Ar 3  
3, 2,2.0  N
3, 2,2.0  N
3,-3,0.0  N
3,-3,2.5  N
4,-1,0.5  N  >> d
4,-1,1.0  N >>> u

 END of input (instgen_lapw)


Best Regards,
Enamul HaqueMawlana Bhashani Science and Technology UniversityTangail, 
Bangladesh.Email: enamul@mailaps.orgCell: +8801831911133 

On Monday, August 20, 2018, 6:54:50 PM GMT+6, Enamul Haque 
 wrote:  
 
 Dear Wien2k Users and Experts,

We already got sufficient help from Dr. Gavin in this case but we are not 
convinced from the space group point of view.
With the original CIF file (attached), we want to check the ground state energy 
of the AFM case of "Cs3Fe2Cl9" (conventional standard and symmetrized taken 
from MP).
The original structure crystallizes in hexagonal space group (194) with one Fe 
atom having multiplicity 4. 

So to do AFM calculations, we need four Fe atoms (udud configuration is 
reported as a stable structure in AFM case).
We adopted two different ways to make four equivalent Fe atoms (to make udud 
AFM configuration) and in both the ways our space group adopts different 
geometry (SG) which does not fall within the hexagonal family.
Original SG:

H   LATTICE,NONEQUIV.ATOMS:  5 194 P63/mmc
MODE OF CALC=RELA unit=bohr
 14.141194 14.141194 34.315650 90.00 90.00120.00
ATOM   1: X=0.6733 Y=0.3267 Z=0.41670700

Labeling all Fe (1-4) in the file we get from cif2struct from conventional 
standard cif file:

blebleble
CXZ LATTICE,NONEQUIV.ATOMS: 22 8 Cm
MODE OF CALC=RELA unit=bohr
 24.493266 42.160217 14.141194 90.00 90.00125.517869
ATOM   1: X=0.26213500 Y=0.92880100 Z=0.

>From the supercell approach (from the symmetrized cif file after rounding off 
>for two positions of Cl, ending with 50 and 800):

 
 1. initialize (it should be in 194 SG) 2. x supercell (1x1x1 with no shift) 3. 
cp case_super.struct case.struct 4. open in w2web and split one Fe and save it 
and it will redirect you again on w2web 5. hit edit structure option and again 
click on second Fe to split and split all four Fe atoms 6. again click on edit 
structure and put 1-4 on all four Fe atoms (in the second column) and remove 
original Fe atom (you see now five Fe atoms four that you have split and one 
will still on original position. So delete the original one). 
It gave us (attached case.struct)

H   LATTICE,NONEQUIV.ATOMS: 16 156 P3m1
MODE OF CALC=RELA unit=bohr
 14.141194 14.141194 34.315650 90.00 90.00120.00


Now the issue we are facing is:The pristine structure is having SG 194 and 
after converting multiplicity of Fe atom to single atomic positions by two 
different approaches, we are getting two different SGs which do not fall within 
the hexagonal family.

So, Could someone from the expert list please advice us how to do AFM 
calculations of 

Re: [Wien] [SPAM?] RLO and SO for Cs based compound

[Gavin Abo]

My advice:

I very much recommend using WIEN2k 18.2 for SO calculations.  I believe 
there were some serious spin orbit calculation bugs in WIEN2k 16.1.  If 
you want to know more about the 16.1 bugs in detail, check the WIEN2k 
updates list [1] and see what fixes were made in particular to 
initso_lapw, SRC_lapwso, and SRC_symmetso in WIEN2k 17.1 and 18.1.  That 
is because the fixes you see in both 17.1 and 18.1 when combined are 
likely the bugs that existed 16.1.


As stated in the WIEN2k usersguide and previous mailing list posts, a 
general way the use of RLOs is decided is by whether or not they are 
heavier elements with semicore p-states [2,3] and also if an optic 
calculation will be evolved or not.   That is because "x optic" does not 
work with RLOs [4].


[1] http://susi.theochem.tuwien.ac.at/reg_user/updates/
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11478.html
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12781.html

[4] http://susi.theochem.tuwien.ac.at/reg_user/limitations/

On 8/10/2018 1:52 PM, chin Sabsu wrote:

Hii List,

I want to apply SO with pbe+mbj on a system (inorganic)   which is 
having  Cesium, Tellurium, and Indium on Wien2k_16. For the same I am 
getting below -Energy parameters


A. p-Energy parameters for Cs atom is :

 1    0.30 0. CONT 1
 1   -0.66 0.0010 CONT 1

B.   p-Energy parameters for Te atom is :
  1    0.30 0. CONT 1


C. p-Energy parameters for I atom is :
 1    0.30 0. CONT 1

1. May you please advice me whether I should consider RLO for all 
three atoms or only for Te/I or only Cs?

2. Or in general how to decide whether we need to add RLO or not?
I am applying SO on all these three atoms.

Any advice will be helpful.


With best regards

Chin S.
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[Wien] [SPAM?] RLO and SO for Cs based compound

[chin Sabsu]

Hii List,
I want to apply SO with  pbe+mbj on a system (inorganic)   which is having  
Cesium, Tellurium, and Indium on Wien2k_16. For the same I am getting below 
-Energy parameters 

A. p-Energy parameters for Cs atom is :
 1    0.30 0. CONT 1
 1   -0.66 0.0010 CONT 1
 
B.   p-Energy parameters for Te atom is :
  1    0.30 0. CONT 1
 

C. p-Energy parameters for I atom is :
 1    0.30 0. CONT 1

1. May you please advice me whether I should consider RLO for all three atoms 
or only for Te/I or only Cs?2. Or in general how to decide whether we need to 
add RLO or not?
I am applying SO on all these three atoms.
Any advice will be helpful.

With best regards

Chin S.






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Re: [Wien] [SPAM?] Re: [SPAM?] Re: Regarding supercell

[Riyajul Islam]

When I run x symmetry I get the same error as I mentioned earlier.

On 12 July 2018 at 18:42, Riyajul Islam  wrote:
> On 12 July 2018 at 18:40, Riyajul Islam  wrote:
>> On 12 July 2018 at 18:40, Riyajul Islam  wrote:
>>> On 12 July 2018 at 18:39, Riyajul Islam  wrote:
 On 12 July 2018 at 18:36, Riyajul Islam  wrote:
> These are the structure files. I'm still having the same problem in 
> symmetry.
>
> On 12 July 2018 at 07:01, Gavin Abo  wrote:
>> The FAQ page [
>> http://susi.theochem.tuwien.ac.at/reg_user/faq/supercells.html ] says you
>> can also use special labels.
>>
>> Probably, if you set all equivalent atoms as nonequivalent atoms in
>> StructGen using the special labels it will keep the 2x2x2 supercell that 
>> you
>> see in XCrySDen.  However, more nonequivalent atoms should increase
>> computation time.  So you may want to use less special labels if 
>> possible to
>> reduce the cells as much as possible during initialization (with the 
>> help of
>> x nn, x sgroup, and x symmetry).
>>
>> On 7/11/2018 7:35 AM, Riyajul Islam wrote:
>>
>> At first I made a supercell of MnFe2O4 and then I replaced Mn with Ca and
>> changed Z.
>>
>> On Wed, 11 Jul 2018, 7:03 pm Laurence Marks, 
>> wrote:
>>>
>>> As the supercell program tells you when you run it, you have to displace
>>> an atom or change it's name to prevent the cell being reduced back.
>>>
>>> On Wed, Jul 11, 2018 at 8:21 AM, Riyajul Islam 
>>> wrote:

 Dear Wien2k users,
 I want create a 2x2x2 supercell of an orthorombic structure.
 Aftercreating the supercell I copied case_super.struct to case.struct
 the ran x nn wich gave me another structure and copied it to the
 case.struct file. But when I ran x sgroup it gave me a spacegroup
 51_Pmma. If I accept the structure created by x sgroup the supercell
 reduces to 1x1x1, but if I don't accept it then I get an error in x
 symmetry

 GLSYM: THE CRYSTAL SYSTEM IS CUBIC
  PGLSYM: ORDER OF LATTICE POINT GROUP (NO BASE) =48
  PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) =   8
  PGBSYM: NON-SYMMORPHIC SPACE GROUP OR NON-STANDARD ORIGIN OF 
 COORDINATES
  PGBSYM: SPACE GROUP CONTAINS INVERSION
  SPACE GROUP CONTAINS INVERSION
 BUT ATOMS SHOULD BE SHIFTED BY  -0.2500  -0.2500
 -0.2500
 BUT ATOMS SHOULD BE SHIFTED BY  -0.2500  -0.2500
 -0.2500
 number of atoms:  448

  ATOM:  -1
 Ca1operation #  1 1
 Ca1operation #  5 2 || z
 Ca1operation # 12 m n 110
 Ca1operation # 13 m n -110
   pointgroup is mm2 (neg. iatnr!!)
   axes should be: 2 || z, m n y
   z-rotation vector:  0.  0.  1.
   y-rotation vector:  1.  1.  0.2
   WARNING: LOCAL ROTATION MATRIX CHANGED
 LOCAL ROT MATRIX:   NEWOLD
0.7071068 0.7071068 0.000  1.000 0.000
 0.000
   -0.7071068 0.7071068 0.000  0.000 1.000
 0.000
0.000 0.000 1.000  0.000 0.000
 1.000
 lm: 0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6
 2  6 4  6 6
  ==
  -- ERROR --
  ERROR: (multiplicity of atom   1 )*(number of
 pointgroup-operations)
  ERROR: is NOT = (number of spacegroup-operations)
  ERROR: MULT:   8  ISYM:   4  NSYM   8
  ERROR: Check your struct file withx sgroup
  -- ERROR --

  ATOM:  -2
 Mn2operation #  1 1
 Mn2operation #  5 2 || z
 Mn2operation # 12 m n 110
 Mn2operation # 13 m n -110
   pointgroup is mm2 (neg. iatnr!!)
   axes should be: 2 || z, m n y
   z-rotation vector:  0.  0.  1.
   y-rotation vector:  1.  1.  0.2
   WARNING: LOCAL ROTATION MATRIX CHANGED
 LOCAL ROT MATRIX:   NEWOLD
0.7071068 0.7071068 0.000  1.000 0.000
 0.000
   -0.7071068 0.7071068 0.000  0.000 1.000
 0.000
0.000 0.000 1.000  0.000 0.000
 1.000
 lm: 0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6
 2  6 4  6 6
  

Re: [Wien] [SPAM?] Re: [SPAM?] Re: Regarding supercell

[Riyajul Islam]

On 12 July 2018 at 18:40, Riyajul Islam  wrote:
> On 12 July 2018 at 18:39, Riyajul Islam  wrote:
>> On 12 July 2018 at 18:36, Riyajul Islam  wrote:
>>> These are the structure files. I'm still having the same problem in 
>>> symmetry.
>>>
>>> On 12 July 2018 at 07:01, Gavin Abo  wrote:
 The FAQ page [
 http://susi.theochem.tuwien.ac.at/reg_user/faq/supercells.html ] says you
 can also use special labels.

 Probably, if you set all equivalent atoms as nonequivalent atoms in
 StructGen using the special labels it will keep the 2x2x2 supercell that 
 you
 see in XCrySDen.  However, more nonequivalent atoms should increase
 computation time.  So you may want to use less special labels if possible 
 to
 reduce the cells as much as possible during initialization (with the help 
 of
 x nn, x sgroup, and x symmetry).

 On 7/11/2018 7:35 AM, Riyajul Islam wrote:

 At first I made a supercell of MnFe2O4 and then I replaced Mn with Ca and
 changed Z.

 On Wed, 11 Jul 2018, 7:03 pm Laurence Marks, 
 wrote:
>
> As the supercell program tells you when you run it, you have to displace
> an atom or change it's name to prevent the cell being reduced back.
>
> On Wed, Jul 11, 2018 at 8:21 AM, Riyajul Islam 
> wrote:
>>
>> Dear Wien2k users,
>> I want create a 2x2x2 supercell of an orthorombic structure.
>> Aftercreating the supercell I copied case_super.struct to case.struct
>> the ran x nn wich gave me another structure and copied it to the
>> case.struct file. But when I ran x sgroup it gave me a spacegroup
>> 51_Pmma. If I accept the structure created by x sgroup the supercell
>> reduces to 1x1x1, but if I don't accept it then I get an error in x
>> symmetry
>>
>> GLSYM: THE CRYSTAL SYSTEM IS CUBIC
>>  PGLSYM: ORDER OF LATTICE POINT GROUP (NO BASE) =48
>>  PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) =   8
>>  PGBSYM: NON-SYMMORPHIC SPACE GROUP OR NON-STANDARD ORIGIN OF COORDINATES
>>  PGBSYM: SPACE GROUP CONTAINS INVERSION
>>  SPACE GROUP CONTAINS INVERSION
>> BUT ATOMS SHOULD BE SHIFTED BY  -0.2500  -0.2500
>> -0.2500
>> BUT ATOMS SHOULD BE SHIFTED BY  -0.2500  -0.2500
>> -0.2500
>> number of atoms:  448
>>
>>  ATOM:  -1
>> Ca1operation #  1 1
>> Ca1operation #  5 2 || z
>> Ca1operation # 12 m n 110
>> Ca1operation # 13 m n -110
>>   pointgroup is mm2 (neg. iatnr!!)
>>   axes should be: 2 || z, m n y
>>   z-rotation vector:  0.  0.  1.
>>   y-rotation vector:  1.  1.  0.2
>>   WARNING: LOCAL ROTATION MATRIX CHANGED
>> LOCAL ROT MATRIX:   NEWOLD
>>0.7071068 0.7071068 0.000  1.000 0.000
>> 0.000
>>   -0.7071068 0.7071068 0.000  0.000 1.000
>> 0.000
>>0.000 0.000 1.000  0.000 0.000
>> 1.000
>> lm: 0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6
>> 2  6 4  6 6
>>  ==
>>  -- ERROR --
>>  ERROR: (multiplicity of atom   1 )*(number of
>> pointgroup-operations)
>>  ERROR: is NOT = (number of spacegroup-operations)
>>  ERROR: MULT:   8  ISYM:   4  NSYM   8
>>  ERROR: Check your struct file withx sgroup
>>  -- ERROR --
>>
>>  ATOM:  -2
>> Mn2operation #  1 1
>> Mn2operation #  5 2 || z
>> Mn2operation # 12 m n 110
>> Mn2operation # 13 m n -110
>>   pointgroup is mm2 (neg. iatnr!!)
>>   axes should be: 2 || z, m n y
>>   z-rotation vector:  0.  0.  1.
>>   y-rotation vector:  1.  1.  0.2
>>   WARNING: LOCAL ROTATION MATRIX CHANGED
>> LOCAL ROT MATRIX:   NEWOLD
>>0.7071068 0.7071068 0.000  1.000 0.000
>> 0.000
>>   -0.7071068 0.7071068 0.000  0.000 1.000
>> 0.000
>>0.000 0.000 1.000  0.000 0.000
>> 1.000
>> lm: 0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6
>> 2  6 4  6 6
>>  ==
>>  -- ERROR --
>>  ERROR: (multiplicity of atom   2 )*(number of
>> pointgroup-operations)
>>  ERROR: is NOT = (number of spacegroup-operations)
>>  ERROR: MULT:   8  ISYM:   4  NSYM   8
>>  ERROR: Check your struct file withx sgroup
>>  -- ERROR --
>>

Re: [Wien] [SPAM?] Re: [SPAM?] Re: Regarding supercell

[Riyajul Islam]

On 12 July 2018 at 18:36, Riyajul Islam  wrote:
> These are the structure files. I'm still having the same problem in symmetry.
>
> On 12 July 2018 at 07:01, Gavin Abo  wrote:
>> The FAQ page [
>> http://susi.theochem.tuwien.ac.at/reg_user/faq/supercells.html ] says you
>> can also use special labels.
>>
>> Probably, if you set all equivalent atoms as nonequivalent atoms in
>> StructGen using the special labels it will keep the 2x2x2 supercell that you
>> see in XCrySDen.  However, more nonequivalent atoms should increase
>> computation time.  So you may want to use less special labels if possible to
>> reduce the cells as much as possible during initialization (with the help of
>> x nn, x sgroup, and x symmetry).
>>
>> On 7/11/2018 7:35 AM, Riyajul Islam wrote:
>>
>> At first I made a supercell of MnFe2O4 and then I replaced Mn with Ca and
>> changed Z.
>>
>> On Wed, 11 Jul 2018, 7:03 pm Laurence Marks, 
>> wrote:
>>>
>>> As the supercell program tells you when you run it, you have to displace
>>> an atom or change it's name to prevent the cell being reduced back.
>>>
>>> On Wed, Jul 11, 2018 at 8:21 AM, Riyajul Islam 
>>> wrote:

 Dear Wien2k users,
 I want create a 2x2x2 supercell of an orthorombic structure.
 Aftercreating the supercell I copied case_super.struct to case.struct
 the ran x nn wich gave me another structure and copied it to the
 case.struct file. But when I ran x sgroup it gave me a spacegroup
 51_Pmma. If I accept the structure created by x sgroup the supercell
 reduces to 1x1x1, but if I don't accept it then I get an error in x
 symmetry

 GLSYM: THE CRYSTAL SYSTEM IS CUBIC
  PGLSYM: ORDER OF LATTICE POINT GROUP (NO BASE) =48
  PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) =   8
  PGBSYM: NON-SYMMORPHIC SPACE GROUP OR NON-STANDARD ORIGIN OF COORDINATES
  PGBSYM: SPACE GROUP CONTAINS INVERSION
  SPACE GROUP CONTAINS INVERSION
 BUT ATOMS SHOULD BE SHIFTED BY  -0.2500  -0.2500
 -0.2500
 BUT ATOMS SHOULD BE SHIFTED BY  -0.2500  -0.2500
 -0.2500
 number of atoms:  448

  ATOM:  -1
 Ca1operation #  1 1
 Ca1operation #  5 2 || z
 Ca1operation # 12 m n 110
 Ca1operation # 13 m n -110
   pointgroup is mm2 (neg. iatnr!!)
   axes should be: 2 || z, m n y
   z-rotation vector:  0.  0.  1.
   y-rotation vector:  1.  1.  0.2
   WARNING: LOCAL ROTATION MATRIX CHANGED
 LOCAL ROT MATRIX:   NEWOLD
0.7071068 0.7071068 0.000  1.000 0.000
 0.000
   -0.7071068 0.7071068 0.000  0.000 1.000
 0.000
0.000 0.000 1.000  0.000 0.000
 1.000
 lm: 0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6
 2  6 4  6 6
  ==
  -- ERROR --
  ERROR: (multiplicity of atom   1 )*(number of
 pointgroup-operations)
  ERROR: is NOT = (number of spacegroup-operations)
  ERROR: MULT:   8  ISYM:   4  NSYM   8
  ERROR: Check your struct file withx sgroup
  -- ERROR --

  ATOM:  -2
 Mn2operation #  1 1
 Mn2operation #  5 2 || z
 Mn2operation # 12 m n 110
 Mn2operation # 13 m n -110
   pointgroup is mm2 (neg. iatnr!!)
   axes should be: 2 || z, m n y
   z-rotation vector:  0.  0.  1.
   y-rotation vector:  1.  1.  0.2
   WARNING: LOCAL ROTATION MATRIX CHANGED
 LOCAL ROT MATRIX:   NEWOLD
0.7071068 0.7071068 0.000  1.000 0.000
 0.000
   -0.7071068 0.7071068 0.000  0.000 1.000
 0.000
0.000 0.000 1.000  0.000 0.000
 1.000
 lm: 0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6
 2  6 4  6 6
  ==
  -- ERROR --
  ERROR: (multiplicity of atom   2 )*(number of
 pointgroup-operations)
  ERROR: is NOT = (number of spacegroup-operations)
  ERROR: MULT:   8  ISYM:   4  NSYM   8
  ERROR: Check your struct file withx sgroup
  -- ERROR --

  ATOM:  -3
 Fe3operation #  1 1
 Fe3operation #  2 -1
 Fe3operation # 13 m n -110
 Fe3operation # 19 2 || -110
   pointgroup is 2/m (neg. iatnr!!)
   axes should be: 2 || z, m n z
   z-rotation vector: -1.  1.  0.
   y-rotation 

[Wien] [SPAM?] Re: [SPAM?] Re: Regarding supercell

[Gavin Abo]

The FAQ page [ 
http://susi.theochem.tuwien.ac.at/reg_user/faq/supercells.html ] says 
you can also use special labels.


Probably, if you set all equivalent atoms as nonequivalent atoms in 
StructGen using the special labels it will keep the 2x2x2 supercell that 
you see in XCrySDen. However, more nonequivalent atoms should increase 
computation time.  So you may want to use less special labels if 
possible to reduce the cells as much as possible during initialization 
(with the help of x nn, x sgroup, and x symmetry).


On 7/11/2018 7:35 AM, Riyajul Islam wrote:
At first I made a supercell of MnFe2O4 and then I replaced Mn with Ca 
and changed Z.


On Wed, 11 Jul 2018, 7:03 pm Laurence Marks, > wrote:


As the supercell program tells you when you run it, you have to
displace an atom or change it's name to prevent the cell being
reduced back.

On Wed, Jul 11, 2018 at 8:21 AM, Riyajul Islam
mailto:riyaju...@gmail.com>> wrote:

Dear Wien2k users,
I want create a 2x2x2 supercell of an orthorombic structure.
Aftercreating the supercell I copied case_super.struct to
case.struct
the ran x nn wich gave me another structure and copied it to the
case.struct file. But when I ran x sgroup it gave me a spacegroup
51_Pmma. If I accept the structure created by x sgroup the
supercell
reduces to 1x1x1, but if I don't accept it then I get an error
in x
symmetry

GLSYM: THE CRYSTAL SYSTEM IS CUBIC
 PGLSYM: ORDER OF LATTICE POINT GROUP (NO BASE) =     48
 PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) =      8
 PGBSYM: NON-SYMMORPHIC SPACE GROUP OR NON-STANDARD ORIGIN OF
COORDINATES
 PGBSYM: SPACE GROUP CONTAINS INVERSION
 SPACE GROUP CONTAINS INVERSION
        BUT ATOMS SHOULD BE SHIFTED BY  -0.2500
-0.2500  -0.2500
        BUT ATOMS SHOULD BE SHIFTED BY  -0.2500
-0.2500  -0.2500
number of atoms:  448

 ATOM:          -1
Ca1        operation #  1     1
Ca1        operation #  5     2 || z
Ca1        operation # 12     m n 110
Ca1        operation # 13     m n -110
  pointgroup is mm2 (neg. iatnr!!)
  axes should be: 2 || z, m n y
  z-rotation vector:  0.  0.  1.
  y-rotation vector:  1.  1.  0.    2
  WARNING: LOCAL ROTATION MATRIX CHANGED
LOCAL ROT MATRIX:       NEW   OLD
           0.7071068 0.7071068 0.000      1.000
0.000 0.000
          -0.7071068 0.7071068 0.000      0.000
1.000 0.000
           0.000 0.000 1.000      0.000
0.000 1.000
lm: 0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5
4  6 0  6
2  6 4  6 6
 ==
 -- ERROR --
 ERROR: (multiplicity of atom           1 )*(number of
pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:           8  ISYM:           4  NSYM      8
 ERROR: Check your struct file with    x sgroup
 -- ERROR --

 ATOM:          -2
Mn2        operation #  1     1
Mn2        operation #  5     2 || z
Mn2        operation # 12     m n 110
Mn2        operation # 13     m n -110
  pointgroup is mm2 (neg. iatnr!!)
  axes should be: 2 || z, m n y
  z-rotation vector:  0.  0.  1.
  y-rotation vector:  1.  1.  0.    2
  WARNING: LOCAL ROTATION MATRIX CHANGED
LOCAL ROT MATRIX:       NEW   OLD
           0.7071068 0.7071068 0.000      1.000
0.000 0.000
          -0.7071068 0.7071068 0.000      0.000
1.000 0.000
           0.000 0.000 1.000      0.000
0.000 1.000
lm: 0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5
4  6 0  6
2  6 4  6 6
 ==
 -- ERROR --
 ERROR: (multiplicity of atom           2 )*(number of
pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:           8  ISYM:           4  NSYM      8
 ERROR: Check your struct file with    x sgroup
 -- ERROR --

 ATOM:          -3
Fe3        operation #  1     1
Fe3        operation #  2     -1
Fe3        operation # 13     m n -110
Fe3        operation # 19     2 || -110
  pointgroup is 2/m (neg. iatnr!!)
  axes should be: 2 || z, m n z
  z-rotation vector: -1.  

Re: [Wien] [SPAM?] Re: Regarding supercell

[Riyajul Islam]

At first I made a supercell of MnFe2O4 and then I replaced Mn with Ca and
changed Z.

On Wed, 11 Jul 2018, 7:03 pm Laurence Marks, 
wrote:

> As the supercell program tells you when you run it, you have to displace
> an atom or change it's name to prevent the cell being reduced back.
>
> On Wed, Jul 11, 2018 at 8:21 AM, Riyajul Islam 
> wrote:
>
>> Dear Wien2k users,
>> I want create a 2x2x2 supercell of an orthorombic structure.
>> Aftercreating the supercell I copied case_super.struct to case.struct
>> the ran x nn wich gave me another structure and copied it to the
>> case.struct file. But when I ran x sgroup it gave me a spacegroup
>> 51_Pmma. If I accept the structure created by x sgroup the supercell
>> reduces to 1x1x1, but if I don't accept it then I get an error in x
>> symmetry
>>
>> GLSYM: THE CRYSTAL SYSTEM IS CUBIC
>>  PGLSYM: ORDER OF LATTICE POINT GROUP (NO BASE) =48
>>  PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) =   8
>>  PGBSYM: NON-SYMMORPHIC SPACE GROUP OR NON-STANDARD ORIGIN OF COORDINATES
>>  PGBSYM: SPACE GROUP CONTAINS INVERSION
>>  SPACE GROUP CONTAINS INVERSION
>> BUT ATOMS SHOULD BE SHIFTED BY  -0.2500  -0.2500
>> -0.2500
>> BUT ATOMS SHOULD BE SHIFTED BY  -0.2500  -0.2500
>> -0.2500
>> number of atoms:  448
>>
>>  ATOM:  -1
>> Ca1operation #  1 1
>> Ca1operation #  5 2 || z
>> Ca1operation # 12 m n 110
>> Ca1operation # 13 m n -110
>>   pointgroup is mm2 (neg. iatnr!!)
>>   axes should be: 2 || z, m n y
>>   z-rotation vector:  0.  0.  1.
>>   y-rotation vector:  1.  1.  0.2
>>   WARNING: LOCAL ROTATION MATRIX CHANGED
>> LOCAL ROT MATRIX:   NEWOLD
>>0.7071068 0.7071068 0.000  1.000 0.000
>> 0.000
>>   -0.7071068 0.7071068 0.000  0.000 1.000
>> 0.000
>>0.000 0.000 1.000  0.000 0.000
>> 1.000
>> lm: 0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6
>> 2  6 4  6 6
>>  ==
>>  -- ERROR --
>>  ERROR: (multiplicity of atom   1 )*(number of
>> pointgroup-operations)
>>  ERROR: is NOT = (number of spacegroup-operations)
>>  ERROR: MULT:   8  ISYM:   4  NSYM   8
>>  ERROR: Check your struct file withx sgroup
>>  -- ERROR --
>>
>>  ATOM:  -2
>> Mn2operation #  1 1
>> Mn2operation #  5 2 || z
>> Mn2operation # 12 m n 110
>> Mn2operation # 13 m n -110
>>   pointgroup is mm2 (neg. iatnr!!)
>>   axes should be: 2 || z, m n y
>>   z-rotation vector:  0.  0.  1.
>>   y-rotation vector:  1.  1.  0.2
>>   WARNING: LOCAL ROTATION MATRIX CHANGED
>> LOCAL ROT MATRIX:   NEWOLD
>>0.7071068 0.7071068 0.000  1.000 0.000
>> 0.000
>>   -0.7071068 0.7071068 0.000  0.000 1.000
>> 0.000
>>0.000 0.000 1.000  0.000 0.000
>> 1.000
>> lm: 0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6
>> 2  6 4  6 6
>>  ==
>>  -- ERROR --
>>  ERROR: (multiplicity of atom   2 )*(number of
>> pointgroup-operations)
>>  ERROR: is NOT = (number of spacegroup-operations)
>>  ERROR: MULT:   8  ISYM:   4  NSYM   8
>>  ERROR: Check your struct file withx sgroup
>>  -- ERROR --
>>
>>  ATOM:  -3
>> Fe3operation #  1 1
>> Fe3operation #  2 -1
>> Fe3operation # 13 m n -110
>> Fe3operation # 19 2 || -110
>>   pointgroup is 2/m (neg. iatnr!!)
>>   axes should be: 2 || z, m n z
>>   z-rotation vector: -1.  1.  0.
>>   y-rotation vector:  0.7071 -0.7071  0.0
>>   WARNING: LOCAL ROTATION MATRIX CHANGED
>> LOCAL ROT MATRIX:   NEWOLD
>>0.000-0.7071068-0.7071068  1.000 0.000
>> 0.000
>>0.000-0.7071068 0.7071068  0.000 1.000
>> 0.000
>>   -1.000 0.000 0.000  0.000 0.000
>> 1.000
>> lm: 0 0  2 0  2 2 -2 2  4 0  4 2 -4 2  4 4 -4 4  6 0  6 2 -6 2  6 4 -6
>> 4  6 6 -6 6
>>  ==
>>  -- ERROR --
>>  ERROR: (multiplicity of atom   3 )*(number of
>> pointgroup-operations)
>>  ERROR: is NOT = (number of spacegroup-operations)
>>  ERROR: MULT:   8  ISYM:   4  NSYM   8
>>  ERROR: Check your struct file withx sgroup
>>  -- ERROR --
>>
>>  ATOM:  -4
>> Fe4operation #  1 1
>> Fe4operation # 12 m n 110
>>   pointgroup 

[Wien] [SPAM?] Re: Regarding supercell

[Laurence Marks]

As the supercell program tells you when you run it, you have to displace an
atom or change it's name to prevent the cell being reduced back.

On Wed, Jul 11, 2018 at 8:21 AM, Riyajul Islam  wrote:

> Dear Wien2k users,
> I want create a 2x2x2 supercell of an orthorombic structure.
> Aftercreating the supercell I copied case_super.struct to case.struct
> the ran x nn wich gave me another structure and copied it to the
> case.struct file. But when I ran x sgroup it gave me a spacegroup
> 51_Pmma. If I accept the structure created by x sgroup the supercell
> reduces to 1x1x1, but if I don't accept it then I get an error in x
> symmetry
>
> GLSYM: THE CRYSTAL SYSTEM IS CUBIC
>  PGLSYM: ORDER OF LATTICE POINT GROUP (NO BASE) =48
>  PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) =   8
>  PGBSYM: NON-SYMMORPHIC SPACE GROUP OR NON-STANDARD ORIGIN OF COORDINATES
>  PGBSYM: SPACE GROUP CONTAINS INVERSION
>  SPACE GROUP CONTAINS INVERSION
> BUT ATOMS SHOULD BE SHIFTED BY  -0.2500  -0.2500
> -0.2500
> BUT ATOMS SHOULD BE SHIFTED BY  -0.2500  -0.2500
> -0.2500
> number of atoms:  448
>
>  ATOM:  -1
> Ca1operation #  1 1
> Ca1operation #  5 2 || z
> Ca1operation # 12 m n 110
> Ca1operation # 13 m n -110
>   pointgroup is mm2 (neg. iatnr!!)
>   axes should be: 2 || z, m n y
>   z-rotation vector:  0.  0.  1.
>   y-rotation vector:  1.  1.  0.2
>   WARNING: LOCAL ROTATION MATRIX CHANGED
> LOCAL ROT MATRIX:   NEWOLD
>0.7071068 0.7071068 0.000  1.000 0.000 0.000
>   -0.7071068 0.7071068 0.000  0.000 1.000 0.000
>0.000 0.000 1.000  0.000 0.000 1.000
> lm: 0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6
> 2  6 4  6 6
>  ==
>  -- ERROR --
>  ERROR: (multiplicity of atom   1 )*(number of
> pointgroup-operations)
>  ERROR: is NOT = (number of spacegroup-operations)
>  ERROR: MULT:   8  ISYM:   4  NSYM   8
>  ERROR: Check your struct file withx sgroup
>  -- ERROR --
>
>  ATOM:  -2
> Mn2operation #  1 1
> Mn2operation #  5 2 || z
> Mn2operation # 12 m n 110
> Mn2operation # 13 m n -110
>   pointgroup is mm2 (neg. iatnr!!)
>   axes should be: 2 || z, m n y
>   z-rotation vector:  0.  0.  1.
>   y-rotation vector:  1.  1.  0.2
>   WARNING: LOCAL ROTATION MATRIX CHANGED
> LOCAL ROT MATRIX:   NEWOLD
>0.7071068 0.7071068 0.000  1.000 0.000 0.000
>   -0.7071068 0.7071068 0.000  0.000 1.000 0.000
>0.000 0.000 1.000  0.000 0.000 1.000
> lm: 0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6
> 2  6 4  6 6
>  ==
>  -- ERROR --
>  ERROR: (multiplicity of atom   2 )*(number of
> pointgroup-operations)
>  ERROR: is NOT = (number of spacegroup-operations)
>  ERROR: MULT:   8  ISYM:   4  NSYM   8
>  ERROR: Check your struct file withx sgroup
>  -- ERROR --
>
>  ATOM:  -3
> Fe3operation #  1 1
> Fe3operation #  2 -1
> Fe3operation # 13 m n -110
> Fe3operation # 19 2 || -110
>   pointgroup is 2/m (neg. iatnr!!)
>   axes should be: 2 || z, m n z
>   z-rotation vector: -1.  1.  0.
>   y-rotation vector:  0.7071 -0.7071  0.0
>   WARNING: LOCAL ROTATION MATRIX CHANGED
> LOCAL ROT MATRIX:   NEWOLD
>0.000-0.7071068-0.7071068  1.000 0.000 0.000
>0.000-0.7071068 0.7071068  0.000 1.000 0.000
>   -1.000 0.000 0.000  0.000 0.000 1.000
> lm: 0 0  2 0  2 2 -2 2  4 0  4 2 -4 2  4 4 -4 4  6 0  6 2 -6 2  6 4 -6
> 4  6 6 -6 6
>  ==
>  -- ERROR --
>  ERROR: (multiplicity of atom   3 )*(number of
> pointgroup-operations)
>  ERROR: is NOT = (number of spacegroup-operations)
>  ERROR: MULT:   8  ISYM:   4  NSYM   8
>  ERROR: Check your struct file withx sgroup
>  -- ERROR --
>
>  ATOM:  -4
> Fe4operation #  1 1
> Fe4operation # 12 m n 110
>   pointgroup is m (neg. iatnr!!)
>   axes should be: m n z
>   z-rotation vector:  1.  1.  0.
>   y-rotation vector:  0.  0. -1.0
>   WARNING: LOCAL ROTATION MATRIX CHANGED
> LOCAL ROT MATRIX:   NEWOLD
>0.000 

Re: [Wien] [SPAM?] structure relaxation query for phonopy calculations

[chin Sabsu]

 Thank you very much Sir,
My last query is: In the SrTiO3 exercise Peter Sir used rkmax 6 while for band 
structure rkmax 6 for SrTiO3 is less (sorry, I missed that exercise otherwise I 
wanted to put it here).
So, does the rkmax in phonopy has the same importance as in the band 
structure?My system is complex (188 Atoms) so rkmx 7 will be much computational 
time demanding!!Is it okay if I use rkmax 6 for my case (cubic perovskite).

Thank you very much again!!
Kind regards
Chin S.

 
 

On Friday 26 January 2018, 1:30:38 AM IST, Stefaan Cottenier 
<stefaan.cotten...@ugent.be> wrote:  
 
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Using run_lapw -fc 0.1 is fine. The -fc does not mean that positions will be 
optimized. It means that at the end of the scf cycle full forces will be 
calculated, and forces is what you want to know in a phonon calculation.
 
  
 
You must not use min_lapw or run_lapw -min, as these will optimize the 
positions of atoms (and hence will bring back your displaced atoms to their 
original positions, where the forces are zero).
 
  
 
Stefaan
 
  
 
  
 
Van: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at]Namens chin Sabsu
Verzonden: donderdag 25 januari 2018 18:19
Aan: A. Mailing List for WIEN2k Users <wien@zeus.theochem.tuwien.ac.at>
Onderwerp: [Wien] [SPAM?] structure relaxation query for phonopy calculations
 
  
 
Dear Sir,
 
  
 
In one of the Phonopy exercise for  SrTiO3, Peter Sir mentioned the "run_lapw 
-fc 0.1" command to run scf for Phonopy generated structure files.
 
  
 
My query is: without min_lapw switch, does "-fc0.1" switch will work? If it 
works then how it will affect the scf calculations?
 
  
 
If my case if SrTiO3 and I am getting three new structure files with Phonopy 
then do I need to do scf calculation
 
  
 
with "min_lapw -j "run_lapw -fc 0.1 " or  simply with "run_lapw -fc 0.1"?
 
  
 
  
 
I see in case of SrTiO3 all three generated structure is having high atomic 
positions but in one my other case the newly generated structures are having 
some flexible positions (see below part of structure file) so I am not sure how 
to proceed for scf.
 
  
 
  
 
My doubt arises as I read a statement in Phonopy UG .Below is statement which I 
am not getting well.
 
  
 
"Note  that supercells with displacements must not be relaxed in the force 
calculations because atomic forces induced  by a small atomic displacement are 
what we need for phonon calculation."
 
  
 
=== part of struct file =
 
  
 
ATOM   9: X=0.2452 Y=0. Z=0.
  MULT= 6  ISPLIT=-2
ATOM   9: X=0.7548 Y=0. Z=0.
ATOM   9: X=0. Y=0.2452 Z=0.
ATOM   9: X=0. Y=0.7548 Z=0.
ATOM   9: X=0. Y=0. Z=0.2452
ATOM   9: X=0. Y=0. Z=0.7548
I  NPT=  781  R0=0.1000 RMT=    2.5000   Z: 53.0
LOCAL ROT MATRIX:    0.000 0.000 1.000
 0.000 1.000 0.000
    -1.000 0.000 0.000
ATOM  10: X=0.7452 Y=0.5000 Z=0.
  MULT= 6  ISPLIT=-2
ATOM  10: X=0.2548 Y=0.5000 Z=0.
ATOM  10: X=0.5000 Y=0.7452 Z=0.
ATOM  10: X=0.5000 Y=0.2548 Z=0.
ATOM  10: X=0.5000 Y=0.5000 Z=0.2452
ATOM  10: X=0.5000 Y=0.5000 Z=0.7548
I  NPT=  781  R0=0.1000 RMT=    2.5000   Z: 53.0
LOCAL ROT MATRIX:    0.000 0.000 1.000
 0.000 1.000 0.000
    -1.000 0.000 0.000
ATOM  11: X=0.7452 Y=0. Z=0.5000
  MULT= 6  ISPLIT=-2
ATOM  11: X=0.2548 Y=0. Z=0.5000
ATOM  11: X=0.5000 Y=0.2452 Z=0.5000
ATOM  11: X=0.5000 Y=0.7548 Z=0.5000
ATOM  

Re: [Wien] [SPAM?] structure relaxation query for phonopy calculations

[Stefaan Cottenier]

Using run_lapw -fc 0.1 is fine. The -fc does not mean that positions will be 
optimized. It means that at the end of the scf cycle full forces will be 
calculated, and forces is what you want to know in a phonon calculation.

You must not use min_lapw or run_lapw -min, as these will optimize the 
positions of atoms (and hence will bring back your displaced atoms to their 
original positions, where the forces are zero).

Stefaan


Van: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] Namens chin Sabsu
Verzonden: donderdag 25 januari 2018 18:19
Aan: A. Mailing List for WIEN2k Users <wien@zeus.theochem.tuwien.ac.at>
Onderwerp: [Wien] [SPAM?] structure relaxation query for phonopy calculations

Dear Sir,

In one of the Phonopy exercise for  SrTiO3, Peter Sir mentioned the "run_lapw 
-fc 0.1" command to run scf for Phonopy generated structure files.

My query is: without min_lapw switch, does "-fc0.1" switch will work? If it 
works then how it will affect the scf calculations?

If my case if SrTiO3 and I am getting three new structure files with Phonopy 
then do I need to do scf calculation

with "min_lapw -j "run_lapw -fc 0.1 " or  simply with "run_lapw -fc 0.1"?


I see in case of SrTiO3 all three generated structure is having high atomic 
positions but in one my other case the newly generated structures are having 
some flexible positions (see below part of structure file) so I am not sure how 
to proceed for scf.


My doubt arises as I read a statement in Phonopy UG .Below is statement which I 
am not getting well.

"Note  that supercells with displacements must not be relaxed in the force 
calculations because atomic forces induced  by a small atomic displacement are 
what we need for phonon calculation."

=== part of struct file =

ATOM   9: X=0.2452 Y=0. Z=0.
  MULT= 6  ISPLIT=-2
ATOM   9: X=0.7548 Y=0. Z=0.
ATOM   9: X=0. Y=0.2452 Z=0.
ATOM   9: X=0. Y=0.7548 Z=0.
ATOM   9: X=0. Y=0. Z=0.2452
ATOM   9: X=0. Y=0. Z=0.7548
I  NPT=  781  R0=0.1000 RMT=2.5000   Z: 53.0
LOCAL ROT MATRIX:0.000 0.000 1.000
 0.000 1.000 0.000
-1.000 0.000 0.000
ATOM  10: X=0.7452 Y=0.5000 Z=0.
  MULT= 6  ISPLIT=-2
ATOM  10: X=0.2548 Y=0.5000 Z=0.
ATOM  10: X=0.5000 Y=0.7452 Z=0.
ATOM  10: X=0.5000 Y=0.2548 Z=0.
ATOM  10: X=0.5000 Y=0.5000 Z=0.2452
ATOM  10: X=0.5000 Y=0.5000 Z=0.7548
I  NPT=  781  R0=0.1000 RMT=2.5000   Z: 53.0
LOCAL ROT MATRIX:0.000 0.000 1.000
 0.000 1.000 0.000
-1.000 0.000 0.000
ATOM  11: X=0.7452 Y=0. Z=0.5000
  MULT= 6  ISPLIT=-2
ATOM  11: X=0.2548 Y=0. Z=0.5000
ATOM  11: X=0.5000 Y=0.2452 Z=0.5000
ATOM  11: X=0.5000 Y=0.7548 Z=0.5000
ATOM  11: X=0.5000 Y=0. Z=0.7452
ATOM  11: X=0.5000 Y=0. Z=0.2548
I  NPT=  781  R0=0.1000 RMT=2.5000   Z: 53.0
LOCAL ROT MATRIX:0.000 0.000 1.000
 0.000 1.000 0.000
-1.000 0.000 0.000
ATOM  12: X=0.2452 Y=0.5000 Z=0.5000
  MULT= 6  ISPLIT=-2
ATOM  12: X=0.7548 Y=0.5000 Z=0.5000
ATOM  12: X=0. Y=0.7452 Z=0.5000

As the phonon calculations are time demanding so I will start the calculations 
after getting a response from you!!!


Thanks in advance!!


Chin S.




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Re: [Wien] [SPAM?] Re: [SPAM?] LSDA+U calculation with/without SOC of GdSb with U on both d and f orbitals

[Hung Yu Yang]

Dear Prof. Marks and Prof. Blaha,

Thank you, your responses are helpful and informative. I will try to
explore the effects of these functionals and focus on the U on f case.

Yours sincerely,

Hung-Yu

On Fri, Oct 14, 2016 at 11:14 AM, Peter Blaha 
wrote:

> I can confirm that 2 l-values per atom do not work with lapwso, but should
> work with lapw1.
>
> However, I do not have a fix for this and in fact I do not really plan to
> introduce one, since I do not believe in putting U on two different l
> values for the same atom is good physics.
>
> For instance in your Gd example, the Gd-d states are too delocalized to be
> treated with LDA+U. If you feel that GGA does not describe them well, use
> mBJ+U.
>
> I will, however, introduce a stop in lapwso so that the program does not
> run (and neglects the first U value without telling you).
>
> Peter Blaha
>
> On 10/13/2016 10:47 PM, Laurence Marks wrote:
>
>> I am 99.9% certain that 2 U's for a given atom (orbital potentials) is
>> not supported in the version of lapwso that is available on the web.
>> Peter and/or Fabien may be able to provide you with a patched version
>> which will support 2 U's for a given atom.
>>
>> On Thu, Oct 13, 2016 at 2:10 PM, Hung Yu Yang > > wrote:
>>
>> Dear wien2k users,
>>
>> I am using wien2k 14.2 version to try to reproduce the GdSb
>> calculation in the following paper (see FIG.5 and FIG.6):
>>
>> http://journals.aps.org.proxy.bc.edu/prb/abstract/10.1103/Ph
>> ysRevB.74.085108
>> > journals.aps.org.proxy.bc.edu_prb_abstract_10.1103_PhysRevB.
>> 74.085108=CwMFaQ=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_
>> d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=
>> Nln20MpCvs7TX6ZV_aaIcXr2drLPkFkUzlTTgYTq4M0=4dVfA821tmovnl
>> SAKbvlMCWY_C6F_s3PuvHHPwNFuGM=>
>>
>> I first did the calculation without SOC (LDA+spin-polarized+U), with
>> the following .indm file:
>>
>> -- top of file: case.indm 
>> -12. Emin cutoff energy
>> 1 number of atoms for which density matrix is calculated
>> 1 2  2 3 index of 1st atom, number of L’s, L1
>> 0 0 r-index, (l,s)-index
>> --- bottom of file 
>>
>> Similar changes were done in .inorb file. The result is satisfactory
>> in this case, as can be seen in the following link:
>>
>> https://www.dropbox.com/s/fnqxvpgu3a8e3zg/GdSb_BS_woSOC_sp_
>> d_f_dandf.pdf?dl=0
>> > dropbox.com_s_fnqxvpgu3a8e3zg_GdSb-5FBS-5FwoSOC-5Fsp-5Fd-
>> 5Ff-5Fdandf.pdf-3Fdl-3D0=CwMFaQ=yHlS04HhBraes5BQ9ueu5
>> zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFd
>> qWLwmqg0=Nln20MpCvs7TX6ZV_aaIcXr2drLPkFkUzlTTgYTq4M0=aEG
>> 4gTWkcOlecEaqj8m2d-U4M4Sikije_CcVaIc3cDo=>
>>
>> In the two panels at the bottom, the gap around EF was open (from U
>> on d) and the f band was pushed down, which means the effects of U
>> on both d and f orbitals are well-considered.
>>
>> Then I tried to do the calculation with SOC
>> (LDA+spin-polarized+U+SOC), and the result can be seen in the
>> following link:
>>
>> https://www.dropbox.com/s/6cfbwu7yxcqxgsm/GdSb_SOC_bs.pdf?dl=0
>> > dropbox.com_s_6cfbwu7yxcqxgsm_GdSb-5FSOC-5Fbs.pdf-3Fdl-3D0&
>> d=CwMFaQ=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T
>> 4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=Nln20MpCvs7TX6ZV_
>> aaIcXr2drLPkFkUzlTTgYTq4M0=k0tbwdjsUXEcsAwIOkbyBW92gdasKZq
>> rZUWf0hfSe68=>
>>
>>
>> At the bottom right panel, although I tried to use the similar
>> setting to put U on both d and f, the effect of U only showed up on
>> d orbital (f orbital is not pushed down.) When I checked the
>> .outputorbup file, it shows
>>
>>
>>
>> Calculation of orbital potential for spin block: up
>>  Type of potential:LDA+U
>>  Vorb applied to atom   1 orbit. numbers   2   3
>>   Fully Localized Limit method
>> Atom  1 L=  2 U=  0.250 J=  0.000 Ry
>> Atom  1 L=  3 U=  0.600 J=  0.000 Ry
>>   end of OP input
>>  STRUCT file read
>>   VSP read
>>  Atom  1 L= 2 spin of potential; Lx, Ly, Lz=  0.00  0.00
>> -0.025894
>>  Atom  1 L= 3 spin of potential; Lx, Ly, Lz=  0.00  0.00
>>  0.003863
>>  atom  1 L= 2 projection of L on M=   -0.012830
>>  atom  1 L= 3 projection of L on M=0.158098
>>   natom   1
>>   No old potential found
>>  Slater integrals F0, F2, F4   0.250   0.000   0.000 Ry
>>  Ecorr0.00011 Mult  1 Eldau0.01465 Edc   -0.03123 Tr(rho.V)
>>0.03016
>> :EORB:   0.00011466
>>
>>   Atom   1  spin up   potential real part (Ry)
>> :VORBr  1_ 1   M= -2   0.10784   0.0   0.0   0.0  -0.00757
>> 

Re: [Wien] [SPAM?] Re: [SPAM?] LSDA+U calculation with/without SOC of GdSb with U on both d and f orbitals

[Peter Blaha]

I can confirm that 2 l-values per atom do not work with lapwso, but 
should work with lapw1.


However, I do not have a fix for this and in fact I do not really plan 
to introduce one, since I do not believe in putting U on two different l 
values for the same atom is good physics.


For instance in your Gd example, the Gd-d states are too delocalized to 
be treated with LDA+U. If you feel that GGA does not describe them well, 
use mBJ+U.


I will, however, introduce a stop in lapwso so that the program does not 
run (and neglects the first U value without telling you).


Peter Blaha

On 10/13/2016 10:47 PM, Laurence Marks wrote:

I am 99.9% certain that 2 U's for a given atom (orbital potentials) is
not supported in the version of lapwso that is available on the web.
Peter and/or Fabien may be able to provide you with a patched version
which will support 2 U's for a given atom.

On Thu, Oct 13, 2016 at 2:10 PM, Hung Yu Yang > wrote:

Dear wien2k users,

I am using wien2k 14.2 version to try to reproduce the GdSb
calculation in the following paper (see FIG.5 and FIG.6):

http://journals.aps.org.proxy.bc.edu/prb/abstract/10.1103/PhysRevB.74.085108



I first did the calculation without SOC (LDA+spin-polarized+U), with
the following .indm file:

-- top of file: case.indm 
-12. Emin cutoff energy
1 number of atoms for which density matrix is calculated
1 2  2 3 index of 1st atom, number of L’s, L1
0 0 r-index, (l,s)-index
--- bottom of file 

Similar changes were done in .inorb file. The result is satisfactory
in this case, as can be seen in the following link:


https://www.dropbox.com/s/fnqxvpgu3a8e3zg/GdSb_BS_woSOC_sp_d_f_dandf.pdf?dl=0



In the two panels at the bottom, the gap around EF was open (from U
on d) and the f band was pushed down, which means the effects of U
on both d and f orbitals are well-considered.

Then I tried to do the calculation with SOC
(LDA+spin-polarized+U+SOC), and the result can be seen in the
following link:

https://www.dropbox.com/s/6cfbwu7yxcqxgsm/GdSb_SOC_bs.pdf?dl=0



At the bottom right panel, although I tried to use the similar
setting to put U on both d and f, the effect of U only showed up on
d orbital (f orbital is not pushed down.) When I checked the
.outputorbup file, it shows



Calculation of orbital potential for spin block: up
 Type of potential:LDA+U
 Vorb applied to atom   1 orbit. numbers   2   3
  Fully Localized Limit method
Atom  1 L=  2 U=  0.250 J=  0.000 Ry
Atom  1 L=  3 U=  0.600 J=  0.000 Ry
  end of OP input
 STRUCT file read
  VSP read
 Atom  1 L= 2 spin of potential; Lx, Ly, Lz=  0.00  0.00
-0.025894
 Atom  1 L= 3 spin of potential; Lx, Ly, Lz=  0.00  0.00
 0.003863
 atom  1 L= 2 projection of L on M=   -0.012830
 atom  1 L= 3 projection of L on M=0.158098
  natom   1
  No old potential found
 Slater integrals F0, F2, F4   0.250   0.000   0.000 Ry
 Ecorr0.00011 Mult  1 Eldau0.01465 Edc   -0.03123 Tr(rho.V)
   0.03016
:EORB:   0.00011466

  Atom   1  spin up   potential real part (Ry)
:VORBr  1_ 1   M= -2   0.10784   0.0   0.0   0.0  -0.00757
:VORBr  1_ 1   M= -1   0.0   0.11683   0.0   0.0   0.0
:VORBr  1_ 1   M=  0   0.0   0.0   0.10180   0.0   0.0
:VORBr  1_ 1   M=  1   0.0   0.0   0.0   0.11707   0.0
:VORBr  1_ 1   M=  2  -0.00757   0.0   0.0   0.0   0.11096

  Potential imaginary part (Ry)
:VORBi  1_ 1   M= -2   0.0   0.0   0.0   0.0   0.0
:VORBi  1_ 1   M= -1   0.0   0.0   0.0   0.0   0.0
:VORBi  1_ 1   M=  0   0.0   0.0   0.0   0.0   0.0
:VORBi  1_ 1   M=  1   

[Wien] [SPAM?] Re: [SPAM?] LSDA+U calculation with/without SOC of GdSb with U on both d and f orbitals

[Laurence Marks]

I am 99.9% certain that 2 U's for a given atom (orbital potentials) is not
supported in the version of lapwso that is available on the web. Peter
and/or Fabien may be able to provide you with a patched version which will
support 2 U's for a given atom.

On Thu, Oct 13, 2016 at 2:10 PM, Hung Yu Yang  wrote:

> Dear wien2k users,
>
> I am using wien2k 14.2 version to try to reproduce the GdSb calculation in
> the following paper (see FIG.5 and FIG.6):
>
> http://journals.aps.org.proxy.bc.edu/prb/abstract/10.1103/
> PhysRevB.74.085108
> 
>
> I first did the calculation without SOC (LDA+spin-polarized+U), with the
> following .indm file:
>
> -- top of file: case.indm 
> -12. Emin cutoff energy
> 1 number of atoms for which density matrix is calculated
> 1 2  2 3 index of 1st atom, number of L’s, L1
> 0 0 r-index, (l,s)-index
> --- bottom of file 
>
> Similar changes were done in .inorb file. The result is satisfactory in
> this case, as can be seen in the following link:
>
> https://www.dropbox.com/s/fnqxvpgu3a8e3zg/GdSb_BS_woSOC_
> sp_d_f_dandf.pdf?dl=0
> 
>
> In the two panels at the bottom, the gap around EF was open (from U on d)
> and the f band was pushed down, which means the effects of U on both d and
> f orbitals are well-considered.
>
> Then I tried to do the calculation with SOC (LDA+spin-polarized+U+SOC),
> and the result can be seen in the following link:
>
> https://www.dropbox.com/s/6cfbwu7yxcqxgsm/GdSb_SOC_bs.pdf?dl=0
> 
>
> At the bottom right panel, although I tried to use the similar setting to
> put U on both d and f, the effect of U only showed up on d orbital (f
> orbital is not pushed down.) When I checked the .outputorbup file, it shows
>
>
>
> Calculation of orbital potential for spin block: up
>  Type of potential:LDA+U
>  Vorb applied to atom   1 orbit. numbers   2   3
>   Fully Localized Limit method
> Atom  1 L=  2 U=  0.250 J=  0.000 Ry
> Atom  1 L=  3 U=  0.600 J=  0.000 Ry
>   end of OP input
>  STRUCT file read
>   VSP read
>  Atom  1 L= 2 spin of potential; Lx, Ly, Lz=  0.00  0.00 -0.025894
>  Atom  1 L= 3 spin of potential; Lx, Ly, Lz=  0.00  0.00  0.003863
>  atom  1 L= 2 projection of L on M=   -0.012830
>  atom  1 L= 3 projection of L on M=0.158098
>   natom   1
>   No old potential found
>  Slater integrals F0, F2, F4   0.250   0.000   0.000 Ry
>  Ecorr0.00011 Mult  1 Eldau0.01465 Edc   -0.03123 Tr(rho.V)
>  0.03016
> :EORB:   0.00011466
>
>   Atom   1  spin up   potential real part (Ry)
> :VORBr  1_ 1   M= -2   0.10784   0.0   0.0   0.0  -0.00757
> :VORBr  1_ 1   M= -1   0.0   0.11683   0.0   0.0   0.0
> :VORBr  1_ 1   M=  0   0.0   0.0   0.10180   0.0   0.0
> :VORBr  1_ 1   M=  1   0.0   0.0   0.0   0.11707   0.0
> :VORBr  1_ 1   M=  2  -0.00757   0.0   0.0   0.0   0.11096
>
>   Potential imaginary part (Ry)
> :VORBi  1_ 1   M= -2   0.0   0.0   0.0   0.0   0.0
> :VORBi  1_ 1   M= -1   0.0   0.0   0.0   0.0   0.0
> :VORBi  1_ 1   M=  0   0.0   0.0   0.0   0.0   0.0
> :VORBi  1_ 1   M=  1   0.0   0.0   0.0   0.0   0.0
> :VORBi  1_ 1   M=  2   0.0   0.0   0.0   0.0   0.0
>  Slater integrals F0, F2, F4, F(6)   0.600   0.000   0.000   0.000 Ry
>  Ecorr8.12337 Mult  1 Eldau   12.60579 Edc   12.95258 Tr(rho.V)
> -1.99387
> :EORB:   8.12337448
>
>   Atom   1  spin up   potential real part (Ry)
> :VORBr  1_ 1   M= -3  -0.29070   0.0   0.0   0.0   0.00013
> 0.0   0.0
> :VORBr  1_ 1   M= -2   0.0  -0.28992   0.0   0.0   0.0
> 0.6   0.0
> :VORBr  1_ 1   M= -1   0.0   0.0  -0.28909   0.0   0.0
> 0.0   0.9
> :VORBr  1_ 1   M=  0   0.0   0.0   0.0  -0.28846   0.0
> 0.0   0.0
> :VORBr  1_ 1   M=  1   0.00013   0.0   0.0   0.0  

[Wien] [SPAM?] LSDA+U calculation with/without SOC of GdSb with U on both d and f orbitals

[Hung Yu Yang]

Dear wien2k users,

I am using wien2k 14.2 version to try to reproduce the GdSb calculation in
the following paper (see FIG.5 and FIG.6):

http://journals.aps.org.proxy.bc.edu/prb/abstract/10.1103/PhysRevB.74.085108

I first did the calculation without SOC (LDA+spin-polarized+U), with the
following .indm file:

-- top of file: case.indm 
-12. Emin cutoff energy
1 number of atoms for which density matrix is calculated
1 2  2 3 index of 1st atom, number of L’s, L1
0 0 r-index, (l,s)-index
--- bottom of file 

Similar changes were done in .inorb file. The result is satisfactory in
this case, as can be seen in the following link:

https://www.dropbox.com/s/fnqxvpgu3a8e3zg/GdSb_BS_woSOC_sp_d_f_dandf.pdf?dl=0

In the two panels at the bottom, the gap around EF was open (from U on d)
and the f band was pushed down, which means the effects of U on both d and
f orbitals are well-considered.

Then I tried to do the calculation with SOC (LDA+spin-polarized+U+SOC), and
the result can be seen in the following link:

https://www.dropbox.com/s/6cfbwu7yxcqxgsm/GdSb_SOC_bs.pdf?dl=0

At the bottom right panel, although I tried to use the similar setting to
put U on both d and f, the effect of U only showed up on d orbital (f
orbital is not pushed down.) When I checked the .outputorbup file, it shows



Calculation of orbital potential for spin block: up
 Type of potential:LDA+U
 Vorb applied to atom   1 orbit. numbers   2   3
  Fully Localized Limit method
Atom  1 L=  2 U=  0.250 J=  0.000 Ry
Atom  1 L=  3 U=  0.600 J=  0.000 Ry
  end of OP input
 STRUCT file read
  VSP read
 Atom  1 L= 2 spin of potential; Lx, Ly, Lz=  0.00  0.00 -0.025894
 Atom  1 L= 3 spin of potential; Lx, Ly, Lz=  0.00  0.00  0.003863
 atom  1 L= 2 projection of L on M=   -0.012830
 atom  1 L= 3 projection of L on M=0.158098
  natom   1
  No old potential found
 Slater integrals F0, F2, F4   0.250   0.000   0.000 Ry
 Ecorr0.00011 Mult  1 Eldau0.01465 Edc   -0.03123 Tr(rho.V)
 0.03016
:EORB:   0.00011466

  Atom   1  spin up   potential real part (Ry)
:VORBr  1_ 1   M= -2   0.10784   0.0   0.0   0.0  -0.00757
:VORBr  1_ 1   M= -1   0.0   0.11683   0.0   0.0   0.0
:VORBr  1_ 1   M=  0   0.0   0.0   0.10180   0.0   0.0
:VORBr  1_ 1   M=  1   0.0   0.0   0.0   0.11707   0.0
:VORBr  1_ 1   M=  2  -0.00757   0.0   0.0   0.0   0.11096

  Potential imaginary part (Ry)
:VORBi  1_ 1   M= -2   0.0   0.0   0.0   0.0   0.0
:VORBi  1_ 1   M= -1   0.0   0.0   0.0   0.0   0.0
:VORBi  1_ 1   M=  0   0.0   0.0   0.0   0.0   0.0
:VORBi  1_ 1   M=  1   0.0   0.0   0.0   0.0   0.0
:VORBi  1_ 1   M=  2   0.0   0.0   0.0   0.0   0.0
 Slater integrals F0, F2, F4, F(6)   0.600   0.000   0.000   0.000 Ry
 Ecorr8.12337 Mult  1 Eldau   12.60579 Edc   12.95258 Tr(rho.V)
-1.99387
:EORB:   8.12337448

  Atom   1  spin up   potential real part (Ry)
:VORBr  1_ 1   M= -3  -0.29070   0.0   0.0   0.0   0.00013
0.0   0.0
:VORBr  1_ 1   M= -2   0.0  -0.28992   0.0   0.0   0.0
0.6   0.0
:VORBr  1_ 1   M= -1   0.0   0.0  -0.28909   0.0   0.0
0.0   0.9
:VORBr  1_ 1   M=  0   0.0   0.0   0.0  -0.28846   0.0
0.0   0.0
:VORBr  1_ 1   M=  1   0.00013   0.0   0.0   0.0  -0.28872
0.0   0.0
:VORBr  1_ 1   M=  2   0.0   0.6   0.0   0.0   0.0
 -0.28999   0.0
:VORBr  1_ 1   M=  3   0.0   0.0   0.9   0.0   0.0
0.0  -0.29155

  Potential imaginary part (Ry)
:VORBi  1_ 1   M= -3   0.0   0.0   0.0   0.0   0.0
0.0   0.0
:VORBi  1_ 1   M= -2   0.0   0.0   0.0   0.0   0.0
0.0   0.0
:VORBi  1_ 1   M= -1   0.0   0.0   0.0   0.0   0.0
0.0   0.0
:VORBi  1_ 1   M=  0   0.0   0.0   0.0   0.0   0.0
0.0   0.0
:VORBi  1_ 1   M=  1   0.0   0.0   0.0   0.0   0.0
0.0   0.0
:VORBi  1_ 1   M=  2   0.0   0.0   0.0   0.0   0.0
0.0   0.0
:VORBi  1_ 1   M=  3   0.0   0.0   0.0   0.0   0.0
0.0   0.0



This seems to mean that the program actually read both U values on the two
orbital, but somehow it did nothing to the f orbital in the band structure
when SOC is included.

The way I did the calculation is that I first do a LDA+SOC+spin-polarized
scf calculation; then I made the .inorb and .indm files, cp .indm .indmc,
initso_lapw again, and run the LDA+SOC+spin-polarized+U scf calculation. I
tried to search the mailing list but not much was done on the case in which
one has U on 2 orbitals and includes SOC as well. I'm not sure this is a
bug or I am 

[Wien] [SPAM?] Re: Re: 答复: HELP! cd $PWD; $t $exe ${def}_${loop}.def $loop; rm -f .lock_$lockfile[$p] ) >> .time2_$loop LAPW2 END

[Gavin Abo]

Those messages should just be informational.  As Prof. Marks pointed 
out, the settings in the parallel_options files might be different on 
each of your two HPC servers.  I believe those messages are printed by 
the system when USE_REMOTE is set to 0 but are not printed when set 1.  
However, these settings are usually set in a particular way so that 
WIEN2k will run properly for each individual system.  So you cannot just 
change the settings in parallal_options, unless the computer system 
supports those settings.


If both servers are giving basically the same calculation results, there 
should be no need for concern.


I would just leave those messages, because if you do encounter an error 
or warning, they might help indicate where the program stopped or ended.


The information at the following link is for bash, but I think at least 
some of it might also apply to csh:


http://stackoverflow.com/questions/7686989/running-bash-commands-in-the-background-without-printing-job-and-process-ids

If your intent on removing those messages, I think you just need to add 
an addition set of parenthesis on line 351 in lapw2para_lapw so that it 
looks like the following line (i.e., to put it in a sub-shell as 
described at the link above):


((cd $PWD;$t $exe ${def}_${loop}.def $loop;rm -f .lock_$lockfile[$p]) 
>>.time2_$loop  &)


On 7/21/2016 10:20 AM, Laurence Marks wrote:
Those are various csh commands being echo'd to your job output. 
Without knowing for certain:


1) Check the debug in lapw1para and others, i.e.
set debug   = 0 # verbosity of debugging output
which may also be set in $WIENROOT/parallel_options. A "0" will reduce 
output. Maybe someone changed it.


2) Check the first line of lapw1para and similar. The default is 
"#!/bin/csh -f", maybe it got changed.


3) Check the defaults for csh/tcsh on the different systems. Maybe it 
is that.


4) Check what you have for "remote" in lapw1para and similar, also 
perhaps parallel_options. Maybe it echos commands.



On Thu, Jul 21, 2016 at 10:40 AM, Jing Qun > wrote:


Thanks.

These are neither ERROR messages nor WARNINGS.

During the calculations, everything is OK.

But these messages were not found during the calculation using
other HPC server, I wonder if these messages are hidden ERROR or
WARNINGS.




*发件人:* Wien > 代表 pieper
>
*发送时间:* 2016年7月21日 8:44
*收件人:* A Mailing list for WIEN2k users
*主题:* Re: [Wien] HELP! cd $PWD; $t $exe ${def}_${loop}.def $loop;
rm -f .lock_$lockfile[$p] ) >> .time2_$loop LAPW2 END
Question is, is there anything wrong? Are these parts of ERROR
messages
or at least WARNINGS, or are they just echoes, your job(s) telling
you
what they are doing?


---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 21.07.2016 07:07, schrieb Jing Qun:
> Dear all users,
> When I submit a job, some messages like "
> cd $PWD; $t $exe ${def}_${loop}.def $loop; rm -f
.lock_$lockfile[$p] )
>>> .time2_$loop
>  LAPW2 END " will be obtained. Can anyone tell what's wrong with it?
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at

> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien



Wien -- A Mailing list for WIEN2k users


zeus.theochem.tuwien.ac.at 
A Mailing list for WIEN2k users. Please post questions,
suggestions or comments about WIEN2k ONLY in this list. Please
follow the following "Nettiquette" (depending ...



> SEARCH the MAILING-LIST at:
>
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] [SPAM?] Re: 答复: HELP! cd $PWD; $t $exe ${def}_${loop}.def $loop; rm -f .lock_$lockfile[$p] ) >> .time2_$loop LAPW2 END

[Laurence Marks]

Those are various csh commands being echo'd to your job output. Without
knowing for certain:

1) Check the debug in lapw1para and others, i.e.
set debug   = 0 # verbosity of debugging output
which may also be set in $WIENROOT/parallel_options. A "0" will reduce
output. Maybe someone changed it.

2) Check the first line of lapw1para and similar. The default is
"#!/bin/csh -f", maybe it got changed.

3) Check the defaults for csh/tcsh on the different systems. Maybe it is
that.

4) Check what you have for "remote" in lapw1para and similar, also perhaps
parallel_options. Maybe it echos commands.


On Thu, Jul 21, 2016 at 10:40 AM, Jing Qun  wrote:

> Thanks.
>
> These are neither ERROR messages nor WARNINGS.
>
> During the calculations, everything is OK.
>
> But these messages were not found during the calculation using other HPC
> server, I wonder if these messages are hidden ERROR or WARNINGS.
>
>
> --
> *发件人:* Wien  代表 pieper <
> pie...@ifp.tuwien.ac.at>
> *发送时间:* 2016年7月21日 8:44
> *收件人:* A Mailing list for WIEN2k users
> *主题:* Re: [Wien] HELP! cd $PWD; $t $exe ${def}_${loop}.def $loop; rm -f
> .lock_$lockfile[$p] ) >> .time2_$loop LAPW2 END
>
> Question is, is there anything wrong? Are these parts of ERROR messages
> or at least WARNINGS, or are they just echoes, your job(s) telling you
> what they are doing?
>
>
> ---
> Dr. Martin Pieper
> Karl-Franzens University
> Institute of Physics
> Universitätsplatz 5
> A-8010 Graz
> Austria
> Tel.: +43-(0)316-380-8564
>
>
> Am 21.07.2016 07:07, schrieb Jing Qun:
> > Dear all users,
> > When I submit a job, some messages like "
> > cd $PWD; $t $exe ${def}_${loop}.def $loop; rm -f .lock_$lockfile[$p] )
> >>> .time2_$loop
> >  LAPW2 END " will be obtained. Can anyone tell what's wrong with it?
> >
> >
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> Wien -- A Mailing list for WIEN2k users
> 
> zeus.theochem.tuwien.ac.at
> A Mailing list for WIEN2k users. Please post questions, suggestions or
> comments about WIEN2k ONLY in this list. Please follow the following
> "Nettiquette" (depending ...
>
>
> > SEARCH the MAILING-LIST at:
> > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> SEARCH the MAILING-LIST at:
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> 
>



-- 
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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Re: [Wien] [SPAM?] optical properties

[Dr Antonio Vanderlei dos Santos]

 

but I also understand it.
But what does the figure, note that the
x-axis have the energy and the y-axis also have energy. I do not know
what the figure represents absorption.
Do you have Facebook.

Em
16/06/2016 14:27, Lenka Zajickova escreveu: 

> Hello Antonio,
> optical
properties of material means in general its dielectric function (having
real and complex parts). Alternatively, you can describe them by
material refractive index and extinction coefficient. These quantities
are energy (wavelength) dependent and determine how much of the incident
light is reflected, transmitted and absorbed.
> 
> Best,
> Lenka
> 
> On
Thu, Jun 16, 2016 at 01:40:17PM -0300, Dr Antonio Vanderlei dos Santos
wrote:
> 
>> Dear. I wonder about the optical properties. It is not
clear to me what it means The results and figures. Can someone help me?
-- []'s Dr Antonio Vanderlei dos Santos [1] Links: -- [1]
http://santoangelo.uri.br [1]
> 
>>
___ Wien mailing list
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MAILING-LIST at:
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[4]
> 
> *
> Assoc.
Prof. Lenka Zajickova
> 
> Dept. Phys. Electronics, Faculty of Science
&
> Plasma Technologies, Central European Institute for Technology
> 
>
Masaryk University
> Brno, Czech Republic
> 
>
http://publications.physics.muni.cz/author/lz
>
http://www.ceitec.cz/ceitec-mu/plazmove-technologie/rg9
> 
>
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--

[]'s Dr Antonio Vanderlei dos Santos

 [5] 

Links:
--
[1]
http://santoangelo.uri.br
[2] mailto:Wien@zeus.theochem.tuwien.ac.at
[3]
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[4]
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[5]
http://santoangelo.uri.br
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Re: [Wien] [SPAM?] optical properties

[Lenka Zajickova]

Hello Antonio,
optical properties of material means in general its dielectric function (having 
real and complex parts). Alternatively, you can describe them by material 
refractive index and extinction coefficient. These quantities are energy 
(wavelength) dependent and determine how much of the incident light is 
reflected, transmitted and absorbed.

Best,
Lenka

On Thu, Jun 16, 2016 at 01:40:17PM -0300, Dr Antonio Vanderlei dos Santos wrote:
>  
> 
> Dear.
> I wonder about the optical properties.
> It is not clear to me
> what it means
> The results and figures.
> Can someone help me?
> 
> -- 
> []'s Dr
> Antonio Vanderlei dos Santos
> 
>  [1] 
> 
> Links:
> --
> [1]
> http://santoangelo.uri.br

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> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

*
Assoc. Prof. Lenka Zajickova

Dept. Phys. Electronics, Faculty of Science &
Plasma Technologies, Central European Institute for Technology

Masaryk University
Brno, Czech Republic

http://publications.physics.muni.cz/author/lz
http://www.ceitec.cz/ceitec-mu/plazmove-technologie/rg9

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Re: [Wien] [SPAM?] optical properties

[Víctor Luaña Cabal]

On Thu, Jun 16, 2016 at 01:40:17PM -0300, Dr Antonio Vanderlei dos Santos wrote:
>  
> 
> I wonder about the optical properties.
> It is not clear to me
> what it means

Antonio,

The interaction of light with a material (or a chemical). In chemistry
we should refer to spectroscopic properties. In physics it can be more
general and they prefer optical properties. After all, optics is a very
old part of physics as it includes from reflection and refraction to
lasers and much more. Remember Newton's Opticks.

> The results and figures.

What do you mean?

> Can someone help me?

There are LOTS of books on optics. It is so a vast subject that you
better select a small portion. ¿Want to know about the color of gems?
¿What gives color to a fruit or abutterfly? ¿What is the principle behind
a laser? You really need to select a narrower field!

Best regards,
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/
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[Wien] [SPAM?] optical properties

[Dr Antonio Vanderlei dos Santos]

 

Dear.
I wonder about the optical properties.
It is not clear to me
what it means
The results and figures.
Can someone help me?

-- 
[]'s Dr
Antonio Vanderlei dos Santos

 [1] 

Links:
--
[1]
http://santoangelo.uri.br
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[Wien] [SPAM?] Re: generate equivalent positions

[Gavin Abo]

FYI, the subprogram that does that is spacegroup (refer to section "9.14 
spacegroup" in the WIEN2k 14.2 usersguide on page 195 [ 
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ]).


For example, Ti has the nonequivalent position (0,0,0), and it should 
have a Ti equivalent position of (0.5,0.5,0.5), as taken from 
TiO2.struct [ 
https://github.com/hpcugent/easybuild-easyconfigs/blob/master/easybuild/easyconfigs/w/WIEN2k/TiO2.struct 
]:


TiO2
P   LATTICE,NONEQUIV.ATOMS: 2136_P42/mnm
MODE OF CALC=RELA unit=bohr
   8.682000  8.682000  5.592000 90.00 90.00 90.00
ATOM  -1: X=0. Y=0. Z=0. <= Nonequivalent Ti 
position

   MULT= 2  ISPLIT= 8
   -1: X=0.5000 Y=0.5000 Z=0.5000 <= Equivalent Ti position
Ti NPT=  781  R0=0.5000 RMT=2.   Z: 22.0
...

Run the WIEN2k spacegroup program in a terminal:

username@computername:~/wiendata/TiO2$ spacegroup
 Type in cell parameters : 8.682000 8.682000 5.592000 90.00 
90.00 90.00

 Type in space group symbol : P42/mnm
 Name of the 1st atom : Ti
 Coordinates of the 1st atom : 0. 0. 0.
 Ti/10.  0.  0.
 Ti/20.5000  0.5000  0.5000 <= Here, it found the 
equivalent Ti position to be (0.5,0.5,0.5) as expected (for the 2a site 
[ 
http://www.cryst.ehu.es/cgi-bin/cryst/programs//nph-wp-list?gnum=136=wpos 
]).

 Name of the 2nd atom :
username@computername:~/wiendata/TiO2$

If you prefer a Windows graphic user interface, there is the EQUIV 
program [ http://www.ccp14.ac.uk/tutorial/lmgp/equiv.htm ].  I believe 
EQUIV might be based on the getspec code [ 
http://www.iucr.org/resources/other-directories/software/getspec ].


I'm not aware of any article describing the insides of the spacegroup 
program or how it was written.  It is likely, though, that the 
"International Tables for Crystallography" [ 
http://dx.doi.org/10.1107/9780955360206001 ] were used as a reference.


Try searching journals out there related to computational 
crystallography.  For example, the Journal of Applied Crystallography 
might be a good one to search [ 
http://dx.doi.org/10.1107/S0021889875011004 , 
http://dx.doi.org/10.1107/S0021889804031528 ].


On 2/15/2016 7:28 AM, Tomas Kana wrote:


Dear Amir,

At first, you should specify the structure using the Space group number

(for example in w2web or makestruct_lapw). Then, you specify only

one position and the remaining positions (belonging to the space group)

are generated automatically.

Hope this helps

Tomas


Dear WIEN2k users,
Please let me know
How can i generate equivalent positions for a atom or different
atoms  for a compound with a specific symmetry?
I would like to know background of it for writing a program.
Sincerely,
Amir

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Re: [Wien] [SPAM] (no subject)

[李志]

Dear Jiayi,

Please refer to the response from Prof. Blaha below.

The treatment is same to all I/O errors because of gfortran.

Also, you may note that compiled wien2k by gfortran is very slow.

All the best,

Zhi Li

 ###

Please add to line 30 an ERR=999 statement:

 READ(nfile,err=999,end=999)
SS_dn(1),SS_dn(2),SS_dn(3),BNAME_dn,NV_dn,NE_dn,WEIGHT_dn

and let me know if this fixes the problem for gfortran.

Thanks

On 12/09/2014 10:18 AM, 李志 wrote:
 Dear All,
 Do you have any experience with Wien2k compiled by gfortran 4.8?
 The compilation finished without error. However, when I do a test, the
 calculation stops with prompt:

 At line 30 of file kptin_nv.F
 Fortran runtime error: Sequential READ or WRITE not allowed after EOF
 marker, possibly use REWIND or BACKSPACE

 It seems the gfortran 4.8 can't interpret the I/O command in kptin_nv.F
 correctly. I also recompiled with -fno-whole-file option. Unfortunately,
 the problem still appears.
 I attach part of kptin_nv.F here. Anyone can help to resolve this
 problem?

1   SUBROUTINE
 KPTIN_nv(NV_up,NV_dn,ende,BNAME_up,BNAME_dn,WEIGHT_up,WEIGHT_dn,SS_up,SS_dn,NE_up,NE_dn)
2
3   USE param
4   USE parallel
5
6   IMPLICIT REAL*8(A-H,O-Z)
7
8 #ifdef Parallel
9   include 'mpif.h'
   10 #endif
   11
   12   integer :: NV_up,NV_dn,ende(2)
   13   character*10 :: BNAME_up,BNAME_dn
   14   real*8 :: WEIGHT_UP,WEIGHT_dn
   15   real*8 :: SS_up(3),SS_dn(3)
   16   integer :: NE_up,NE_dn
   17   integer :: nfile
   18
   19
   20   nfile=8+1
   21  if (MYROWHS.eq.0.and.MYCOLHS.eq.0) then
   22 READ(nfile,end=998)
 SS_up(1),SS_up(2),SS_up(3),BNAME_up,NV_up,NE_up,WEIGHT_up
   23 goto 111
   24 998 ende(1)=1
   25 111  continue
   26  endif
   27
   28   nfile=8+2
   29  if (MYROWHS.eq.0.and.MYCOLHS.eq.0) then
   30 READ(nfile,end=999)
 SS_dn(1),SS_dn(2),SS_dn(3),BNAME_dn,NV_dn,NE_dn,WEIGHT_dn
   31 goto 112
   32 999 ende(2)=1
   33 112  continue
   34  endif
   35
   36 #ifdef Parallel
   37   call mpi_bcast(ende,2,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
   38   call mpi_barrier(MPI_COMM_WORLD,ierr)
   39
   40   if (ende(1).ne.1) then
   41  call
 mpi_bcast(SS_up,3,MPI_DOUBLE_PRECISION,0,MPI_COMM_WORLD,ierr)
   42  call
 mpi_bcast(BNAME_up,10,MPI_CHARACTER,0,MPI_COMM_WORLD,ierr)
   43  call mpi_bcast(NV_up,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
   44  call mpi_bcast(NE_up,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
   45  call
 mpi_bcast(WEIGHT_up,1,MPI_DOUBLE_PRECISION,0,MPI_COMM_WORLD,ierr)
   46   endif





-原始邮件-
发件人: Jiayi Wu jiayi_wu1...@yahoo.com
发送时间: 2015年4月16日 星期四
收件人: wien@zeus.theochem.tuwien.ac.at wien@zeus.theochem.tuwien.ac.at, 
wien@zeus.theochem.tuwien.ac.at wien@zeus.theochem.tuwien.ac.at
抄送:
主题: [SPAM] [Wien] (no subject)


Dear wien2k users:
I am a new Wien2k user . I am running version 13.1 on debian7.7.0 compiling 
with gfortran. The purpose of my calculations is to get the DOS of Fe2CrAl 
including the spin-orbit coupling. I am following the user guide for this 
calculation.


runsp_lapw
save_lapw case_nrel
initso_lapw
runsp_lapw -so

There are the case.inso
WFFIL
 4  1  0  llmax,ipr,kpot 
 -10.   10.0   emin,emax (output energy window)
   1.  1.  1. direction of magnetization (lattice vectors)
 2   number of atoms for which RLO is added
 1   -4.97  0.0005  atom number,e-lo,de (case.in1), repeat NX times
 3   -4.97  0.0005  atom number,e-lo,de (case.in1), repeat NX times
 2 2,4number of atoms for which SO is switch off; atoms


But, it happens after I was running runsp_lapw -so . Checking the STDOUT I have 
the following:


hup: Command not found.
STOP  LAPW0 END
STOP  LAPW1 END
STOP  LAPW1 END
STOP LAPWSO END
STOP  LAPW2 END
STOP  LAPW2 END
STOP  CORE  END
STOP  CORE  END
At line 968 of file mixer.F (unit = 22, file = 'FeCrAlSi.scf')
Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, 
possibly use REWIND or BACKSPACE

   stop error
Have tried many methods, but those did not work. I do not know where was wrong 
and how should I do. Please help me, thanks!

Jiayi




--


Zhi Li

Associate Profesor

School of Materials Science and Enginenring, Hefei University of Technology

TunXi Rd. 193, Hefei 230009, AnHui, China

Cellphone: 15715519289

http://mse.hfut.edu.cn/zh/index/teacherinfo/tid/89


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Re: [Wien] [SPAM] (no subject)

[Jiayi Wu]

Thank you for your reply. As you say, I have tried to chang the mixer.F 
(backspace instead of write) , but it did not work. 
 At line 968 of file mixer.F :                    write(22,*)':WARNING:K-list 
has changed'

  


 On Thursday, April 16, 2015 2:19 PM, 李志 zh...@hfut.edu.cn wrote:
   

 Dear Jiayi, Please refer to the response from Prof. Blaha below.The treatment 
is same to all I/O errors because of gfortran.Also, you may note that compiled 
wien2k by gfortran is very slow.All the best,Zhi Li 
###Please 
add to line 30 an ERR=999 statement:

 READ(nfile,err=999,end=999) 
SS_dn(1),SS_dn(2),SS_dn(3),BNAME_dn,NV_dn,NE_dn,WEIGHT_dn

and let me know if this fixes the problem for gfortran.

Thanks

On 12/09/2014 10:18 AM, 李志 wrote:
 Dear All,
 Do you have any experience with Wien2k compiled by gfortran 4.8?
 The compilation finished without error. However, when I do a test, the
 calculation stops with prompt:

 At line 30 of file kptin_nv.F
 Fortran runtime error: Sequential READ or WRITE not allowed after EOF
 marker, possibly use REWIND or BACKSPACE

 It seems the gfortran 4.8 can't interpret the I/O command in kptin_nv.F
 correctly. I also recompiled with -fno-whole-file option. Unfortunately,
 the problem still appears.
 I attach part of kptin_nv.F here. Anyone can help to resolve this
 problem?

    1   SUBROUTINE
 KPTIN_nv(NV_up,NV_dn,ende,BNAME_up,BNAME_dn,WEIGHT_up,WEIGHT_dn,SS_up,SS_dn,NE_up,NE_dn)
    2
    3   USE param
    4   USE parallel
    5
    6   IMPLICIT REAL*8(A-H,O-Z)
    7
    8 #ifdef Parallel
    9   include 'mpif.h'
   10 #endif
   11
   12   integer :: NV_up,NV_dn,ende(2)
   13   character*10 :: BNAME_up,BNAME_dn
   14   real*8 :: WEIGHT_UP,WEIGHT_dn
   15   real*8 :: SS_up(3),SS_dn(3)
   16   integer :: NE_up,NE_dn
   17   integer :: nfile
   18
   19
   20   nfile=8+1
   21  if (MYROWHS.eq.0.and.MYCOLHS.eq.0) then
   22 READ(nfile,end=998)
 SS_up(1),SS_up(2),SS_up(3),BNAME_up,NV_up,NE_up,WEIGHT_up
   23 goto 111
   24 998 ende(1)=1
   25 111  continue
   26  endif
   27
   28   nfile=8+2
   29  if (MYROWHS.eq.0.and.MYCOLHS.eq.0) then
   30 READ(nfile,end=999)
 SS_dn(1),SS_dn(2),SS_dn(3),BNAME_dn,NV_dn,NE_dn,WEIGHT_dn
   31 goto 112
   32 999 ende(2)=1
   33 112  continue
   34  endif
   35
   36 #ifdef Parallel
   37   call mpi_bcast(ende,2,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
   38   call mpi_barrier(MPI_COMM_WORLD,ierr)
   39
   40   if (ende(1).ne.1) then
   41  call
 mpi_bcast(SS_up,3,MPI_DOUBLE_PRECISION,0,MPI_COMM_WORLD,ierr)
   42  call
 mpi_bcast(BNAME_up,10,MPI_CHARACTER,0,MPI_COMM_WORLD,ierr)
   43  call mpi_bcast(NV_up,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
   44  call mpi_bcast(NE_up,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
   45  call
 mpi_bcast(WEIGHT_up,1,MPI_DOUBLE_PRECISION,0,MPI_COMM_WORLD,ierr)
   46   endif




-原始邮件-
发件人: Jiayi Wu jiayi_wu1...@yahoo.com
发送时间: 2015年4月16日 星期四
收件人: wien@zeus.theochem.tuwien.ac.at wien@zeus.theochem.tuwien.ac.at, 
wien@zeus.theochem.tuwien.ac.at wien@zeus.theochem.tuwien.ac.at
抄送: 
主题: [SPAM] [Wien] (no subject)

Dear wien2k users:
I am a new Wien2k user . I am running version 13.1 on debian7.7.0 compiling 
with gfortran. The purpose of my calculations is to get the DOS of Fe2CrAl 
including the spin-orbit coupling. I am following the user guide for this 
calculation.
runsp_lapw
save_lapw case_nrel
initso_lapw
runsp_lapw -so

There are the case.inso
WFFIL
 4  1  0  llmax,ipr,kpot 
 -10.   10.0   emin,emax (output energy window)
   1.  1.  1. direction of magnetization (lattice vectors)
 2   number of atoms for which RLO is added
 1   -4.97  0.0005  atom number,e-lo,de (case.in1), repeat NX times
 3   -4.97  0.0005  atom number,e-lo,de (case.in1), repeat NX times
 2 2,4    number of atoms for which SO is switch off; atoms


But, it happens after I was running runsp_lapw -so . Checking the STDOUT I have 
the following:

hup: Command not found.
STOP  LAPW0 END
STOP  LAPW1 END
STOP  LAPW1 END
STOP LAPWSO END
STOP  LAPW2 END
STOP  LAPW2 END
STOP  CORE  END
STOP  CORE  END
At line 968 of file mixer.F (unit = 22, file = 'FeCrAlSi.scf')
Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, 
possibly use REWIND or BACKSPACE

   stop errorHave tried many methods, but those did not work. I do not know 
 where was wrong and how should I do. Please help me, thanks!

Jiayi



--
Zhi LiAssociate ProfesorSchool of Materials Science and 

[Wien] [SPAM?] Re: k point parallel calculations

[Laurence Marks]

I am not certain, but it looks like the mixer error for 12/13 is due to a
format error in your case.in0. This may be incorrect, please look at what
is at line 168 of your mixer.F.

In most cases where I have seen errors such as this it is because something
has gone wrong earlier. Check with cat *.error as all theses files should
be empty. Check that your case.clmval and case.clmcor are not empty and do
not contain NAN. Look at the end of the case.output* files to check that
the programs really worked.

___
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
Research is to see what everybody else has seen, and to think what nobody
else has thought
Albert Szent-Gyorgi
On Feb 24, 2015 12:19 PM, Priyanka Seth priyanka.s...@polytechnique.edu
wrote:

 Hello all,

 I have been trying to run some k-point parallel calculations for some
 large structures and have been having problems for versions 12, 13 and
 14 on an ifort compilation. In all cases, I am running on the same
 number of cores as k vectors. Note that calculations begun from the same
 input and run on a single core calculation run without any problems.

 v12/v13
 =

 This is the output for versions 12 and 13 (I've removed the
 node-dependent lines):

 LAPW0 END
 LAPW1 END
 LAPW2 - FERMI; weighs written
 LAPW2 END
 SUMPARA END
 CORE  END
 forrtl: severe (59): list-directed I/O syntax error, unit -5, file
 Internal List-Directed Read
 Image  PCRoutineLine Source
 mixer  0051693D  Unknown   Unknown Unknown
 mixer  00515445  Unknown   Unknown Unknown
 mixer  004BC9E0  Unknown   Unknown Unknown
 mixer  0046F4BA  Unknown   Unknown Unknown
 mixer  0046ECB0  Unknown   Unknown Unknown
 mixer  00492B76  Unknown   Unknown Unknown
 mixer  0049043B  Unknown   Unknown Unknown
 mixer  00407E7E  MAIN__168 mixer.F
 mixer  0040414C  Unknown   Unknown Unknown
 libc.so.6  0037C241D994  Unknown   Unknown Unknown
 mixer  00403FC9  Unknown   Unknown Unknown

 stop error

 Looking at the error files, I have Error in MIXER in both versions.

 The dayfile ends as follows:
 1.884u 0.844s 0:09.73 27.9%0+0k 0+0io 8pf+0w
 lcore(09:33:51) 0.046u 0.007s 0:00.14 28.5%0+0k 0+0io 7pf+0w
 mixer(09:33:51) 0.000u 0.005s 0:00.04 0.0%0+0k 0+0io 8pf+0w
 error: command   /home/pseth/SOURCES/WIEN2K_v13/mixer mixer.def failed

 stop error


 v14
 ===

 I get to the second cycle, but then the calculation crashes with Error
 in LAPW1 in lapw1_*.error:

   LAPW2 END
   SUMPARA END
   CORE  END
   MIXER END
 ec cc and fc_conv 0 0 1
 in cycle 2ETEST: 0   CTEST: 0
   LAPW0 END

 There is nothing obviously wrong looking at the case.scf1_* files or at
 the dayfile which ends like this:

 lapw1  -p   (09:37:40) starting parallel lapw1 at Tue Feb
 10 09:37:40 CET 2015
 -  starting parallel LAPW1 jobs at Tue Feb 10 09:37:40 CET 2015
 running LAPW1 in parallel mode (using .machines)
 24 number_of_parallel_jobs
 [1] 30405
 [2] 30437
 [3] 30471
 [4] 30507
 [5] 30559
 [6] 30606
 [7] 30653
 [8] 30717
 [9] 30809
 [10] 30916
 [11] 31000
 [12] 31070
 [13] 31192
 [14] 31329
 [15] 31428
 [16] 31504
 [17] 31664
 [18] 31788
 [19] 31871
 [20] 31900
 [21] 31928
 [22] 31956
 [23] 31982
 [24] 32010
 [5]Done  ( ( $remote $machine[$p]  ...


 I understand that this is not much information to go on, but I don't
 really know where else to look! Has anyone had similar issues? What else
 would help in diagnosing the problem?

 Many thanks,
 Priyanka
 ___
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Re: [Wien] [SPAM?] Re: k point parallel calculations

[Gavin Abo]

In addition:

Did you setup and run the calculation from scratch for each WIEN2k 
version in its own directory?  It is usually not a good idea to mix 
initialization and run of a calculation in a single directory with 
different WIEN2k versions.  In WIEN2k 12/13, I believe the exchange and 
correlation potential was specified by a number is case.in0.  However, 
words (characters) are now being used instead of a number in the 14 version.


Good, it looks like you have checked the case.dayfile and *.error 
files.  However, it looks like you have one of those cases where they 
don't provide anything too useful.  The other thing to check would be 
the terminal output.  Since it is failing in lapw1, you would want to 
run just that step (x lapw1 -p) in a terminal and see what it gives you 
as output in the terminal.  If you are not allowed to run x lapw1 -p 
directly in a terminal and are required to use a queue system like qsub, 
the terminal output is usually written instead to a user named file (or 
sometimes two files, an output and error file) instead of the terminal [ 
http://stackoverflow.com/questions/9096959/how-to-specify-error-log-file-and-output-file-in-qsub 
].  So, you should check if you haven't already done so the standard 
output and error file(s).


On 2/24/2015 11:39 AM, Laurence Marks wrote:


I am not certain, but it looks like the mixer error for 12/13 is due 
to a format error in your case.in0. This may be incorrect, please look 
at what is at line 168 of your mixer.F.


In most cases where I have seen errors such as this it is because 
something has gone wrong earlier. Check with cat *.error as all 
theses files should be empty. Check that your case.clmval and 
case.clmcor are not empty and do not contain NAN. Look at the end of 
the case.output* files to check that the programs really worked.


___
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu http://www.numis.northwestern.edu
MURI4D.numis.northwestern.edu http://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
Research is to see what everybody else has seen, and to think what 
nobody else has thought

Albert Szent-Gyorgi

On Feb 24, 2015 12:19 PM, Priyanka Seth 
priyanka.s...@polytechnique.edu 
mailto:priyanka.s...@polytechnique.edu wrote:


Hello all,

I have been trying to run some k-point parallel calculations for some
large structures and have been having problems for versions 12, 13 and
14 on an ifort compilation. In all cases, I am running on the same
number of cores as k vectors. Note that calculations begun from
the same
input and run on a single core calculation run without any problems.

v12/v13
=

This is the output for versions 12 and 13 (I've removed the
node-dependent lines):

LAPW0 END
LAPW1 END
LAPW2 - FERMI; weighs written
LAPW2 END
SUMPARA END
CORE  END
forrtl: severe (59): list-directed I/O syntax error, unit -5, file
Internal List-Directed Read
Image  PCRoutineLine Source
mixer  0051693D  Unknown  Unknown Unknown
mixer  00515445  Unknown  Unknown Unknown
mixer  004BC9E0  Unknown  Unknown Unknown
mixer  0046F4BA  Unknown  Unknown Unknown
mixer  0046ECB0  Unknown  Unknown Unknown
mixer  00492B76  Unknown  Unknown Unknown
mixer  0049043B  Unknown  Unknown Unknown
mixer  00407E7E  MAIN__ 168 mixer.F
mixer  0040414C  Unknown  Unknown Unknown
libc.so.6  0037C241D994  Unknown  Unknown Unknown
mixer  00403FC9  Unknown  Unknown Unknown

stop error

Looking at the error files, I have Error in MIXER in both versions.

The dayfile ends as follows:
1.884u 0.844s 0:09.73 27.9%0+0k 0+0io 8pf+0w
lcore(09:33:51) 0.046u 0.007s 0:00.14 28.5% 0+0k 0+0io 7pf+0w
mixer(09:33:51) 0.000u 0.005s 0:00.04 0.0%0+0k 0+0io
8pf+0w
error: command   /home/pseth/SOURCES/WIEN2K_v13/mixer mixer.def failed

stop error


v14
===

I get to the second cycle, but then the calculation crashes with
Error
in LAPW1 in lapw1_*.error:

  LAPW2 END
  SUMPARA END
  CORE  END
  MIXER END
ec cc and fc_conv 0 0 1
in cycle 2ETEST: 0   CTEST: 0
  LAPW0 END

There is nothing obviously wrong looking at the case.scf1_* files
or at
the dayfile which ends like this:

lapw1  -p   (09:37:40) starting parallel lapw1 at Tue Feb
10 09:37:40 CET 2015
-  starting parallel LAPW1 jobs at Tue Feb 10 09:37:40 CET 2015
running LAPW1 in parallel mode (using .machines)
24 number_of_parallel_jobs
[1] 30405
[2] 30437
[3] 30471
[4] 

[Wien] [SPAM?]

[zahia ayat]

Please

what are the steps used for GGA+U ?
Because i need to use it.
thank you
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Re: [Wien] [SPAM?]

[Michael Sluydts]

Hello,

You can find details in the user manual paragraph 4.5.6 Orbital 
potentials p48 .


You will have to get your U/J either from the literature or by fitting 
to experiment. There are also ways to determine it ab initio via linear 
response which I have little experience with (see literature again). 
Keep in mind that in literature you will often only find a U value which 
is then an effective U obtained as U-J.



Regards,

Michael Sluydts

zahia ayat schreef op 9/06/2014 16:27:

Please

what are the steps used for GGA+U ?
Because i need to use it.
thank you


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[Wien] [SPAM?]

[zahia ayat]

    Dear wien2k developers and users

I am interested in studying a compound GdH2,25.
I use an open core treatement 
I change the energy parameter of the f-electrons in GdH22,5.in1 file to 
something like -1.0 Ry to avoid to be found the 4f-states by the lapw1, see the 
link:
  3   -1.00  0.005 CONT 1

and I change the number of lines at the top in GdH22,5.inc file, and add the 
downward shift of 0.80 Ry:

  16 0.80  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT  

In GdH22,5.in1 file i reduce number of electrons from 81 to 53):

      TOT (TOT,FOR,QTL,EFG,FERMI)
     -14.0  53.0 0.50 0.05    EMIN, NE, ESEPERMIN, ESEPER0

But After this, i don't find all 4f electrons in the core, From case.scf I 
find: 

    :POS002: ATOM   -2 POSITION = 0.0 0.0 0.75000  MULTIPLICITY = 2  
ZZ= 64.000  Gd    

       LMMAX 10
       LM=   0 0  1 0  2 0  3 0  4 0  4 4  5 0  5 4  6 0  6 4

    :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 = 9.672495
    :PCS002: PARTIAL CHARGES SPHERE =  2 
S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ 
    :QTL002: 2.1972 6.0689 0.7837 0.6085 2.0249 4.0441 0. 0.1006 0.1934 
0.1028 0.3869 0.
        
where in regular calculation i find: 

    :POS002: ATOM   -2 POSITION = 0.0 0.0 0.75000  MULTIPLICITY = 2  
ZZ= 64.000  Gd    

       LMMAX 10
       LM=   0 0  1 0  2 0  3 0  4 0  4 4  5 0  5 4  6 0  6 4

    :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =    16.469828
    :PCS002: PARTIAL CHARGES SPHERE =  2 
S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ 
    :QTL002: 2.2015 6.0795 0.7840 7.3901 2.0274 4.0522 0. 0.1018 0.1953 
0.0956 0.3912 0.

Comparing the open core and regular treatments for F charge:       
    :PCS002: PARTIAL CHARGES SPHERE =  2 
S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ 
    :QTL002: 2.1972 6.0689 0.7837 0.6085 2.0249 4.0441 0. 0.1006 0.1934 
0.1028 0.3869 0.
    :QTL002: 2.2015 6.0795 0.7840 7.3901 2.0274 4.0522 0. 0.1018 0.1953 
0.0956 0.3912 0.

I don't know what to do next so as to have nearly 0.0 4f valence electrons 
instead of 0.6085 ?

Thanks and regards___
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[Wien] [SPAM?] Re: Problem with NMR chemical shift calculation

[Bing Zhou]

Hi Peter,
You are right, I submitted two NMR jobs almost at the same time, I guess that 
caused the problem, many thanks! And yes, it happened only for specific 
examples.
I have another question about NMR calculations: I recalled that the NMR CSA 
calculated by initial WIEN2k/13 was not correct, was it fixed recently? I would 
calculate isotropic shielding as well as CSA.
Have a good day!
Bing


On Wed, 11/27/13, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:

 Subject: Re: [Wien] Problem with NMR chemical shift calculation
 To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
 Received: Wednesday, November 27, 2013, 12:01 PM
 
 Does it happen all the time or only
 once in the specific example ?
 
 Could it be that you ran another nmr calculation at the
 same time and 
 also using -scratch /home/tmp/  ??
 
 This would overwrite the vector-files and is the reason why
 we added an 
 extra -scratch switch so that you can specify different 
 scratch-directories for different cases.
 
 On 11/27/2013 04:45 PM, Tambornino Frank wrote:
  Hello everyone,
 
  I use wien2k 13 to calculate nmr chemical shifts of
 various solids. I use a fully converged SCF system with
 Rmt*Kmax = 8 and 5000 k-points.
  First, i execute x_nmr_lapw -mode in1 which writes
 case.in1_nmr as planned. Next i execute x_nmr_lapw and i
 get the following output:
 
  x_nmr_lapw
  klist    ready
  cd ./nmr_q0  ...  x lapw1 -nmr   
     -scratch /home/tmp/
    STOP  LAPW1 END
  24.5u 53.5s 0:20.35 383.5% 0+0k 0+281248io 0pf+0w
  cd ./nmr_pqx  ...  x lapw1 -nmr   
     -scratch /home/tmp/
    STOP  LAPW1 END
  24.3u 55.2s 0:20.71 384.5% 0+0k 0+281248io 0pf+0w
  cd ./nmr_mqx  ...  x lapw1 -nmr   
     -scratch /home/tmp/
    STOP  LAPW1 END
  24.7u 54.8s 0:20.68 384.7% 0+0k 0+281248io 0pf+0w
  cd ./nmr_pqy  ...  x lapw1 -nmr   
     -scratch /home/tmp/
    STOP  LAPW1 END
  23.9u 55.0s 0:20.51 385.3% 0+0k 0+281248io 0pf+0w
  cd ./nmr_mqy  ...  x lapw1 -nmr   
     -scratch /home/tmp/
    STOP  LAPW1 END
  24.7u 53.3s 0:20.26 385.4% 0+0k 0+281248io 0pf+0w
  cd ./nmr_pqz  ...  x lapw1 -nmr   
     -scratch /home/tmp/
    STOP  LAPW1 END
  23.8u 54.4s 0:20.32 385.3% 0+0k 0+281248io 0pf+0w
  cd ./nmr_mqz  ...  x lapw1 -nmr   
     -scratch /home/tmp/
    STOP  LAPW1 END
  25.7u 61.7s 0:23.46 372.9% 0+0k 0+281248io 0pf+0w
 
     lapw1   done
 
  cd ./nmr_q0  ...  x lapw2  -fermi 
   -scratch /home/tmp/
  STOP LAPW2 - FERMI; weighs written
  0.8u 0.3s 0:00.70 175.7% 0+0k 0+7400io 0pf+0w
  cd ./nmr_pqx  ...  x lapw2  -fermi 
   -scratch /home/tmp/
  STOP LAPW2 - FERMI; weighs written
  0.8u 0.3s 0:00.70 178.5% 0+0k 0+7400io 0pf+0w
  cd ./nmr_mqx  ...  x lapw2  -fermi 
   -scratch /home/tmp/
  STOP LAPW2 - FERMI; weighs written
  0.8u 0.4s 0:00.74 171.6% 0+0k 0+7400io 0pf+0w
  cd ./nmr_pqy  ...  x lapw2  -fermi 
   -scratch /home/tmp/
  STOP LAPW2 - FERMI; weighs written
  0.8u 0.4s 0:00.69 178.2% 0+0k 0+7400io 0pf+0w
  cd ./nmr_mqy  ...  x lapw2  -fermi 
   -scratch /home/tmp/
  STOP LAPW2 - FERMI; weighs written
  0.8u 0.3s 0:00.69 178.2% 0+0k 0+7400io 0pf+0w
  cd ./nmr_pqz  ...  x lapw2  -fermi 
   -scratch /home/tmp/
  STOP LAPW2 - FERMI; weighs written
  0.9u 0.2s 0:00.76 155.2% 0+0k 0+7400io 0pf+0w
  cd ./nmr_mqz  ...  x lapw2  -fermi 
   -scratch /home/tmp/
  STOP LAPW2 - FERMI; weighs written
  0.8u 0.4s 0:00.76 168.4% 0+0k 0+7400io 0pf+0w
 
  weigh files    ready
 
  cd ./  ...  x lcore  -f frtach
  STOP  CORE  END
  0.0u 0.0s 0:00.05 100.0% 0+0k 0+1248io 0pf+0w
 
  cores          ready
 
 
    EXECUTING: 
    /home/krist/WIEN2k/nmr -case frtach -mode
 current    -green
  -scratch /home/tmp/   
    -noco
 
  At line 110 of file open_units.f (unit = 18, file =
 '�G:l`+')
  Fortran runtime error: File already opened in another
 unit
 
  The folders nmr_mqx/y/z and nmr_pqx/y/z and
 nmr_q0 have been written. But i can't locate an error-file
 to submit, i only get the console-output as stated above.
 Can anyone help me? Has this problem occured to anyone else?
 I searched the mailing-list but fond no answer...
 
  Thank you all very much in advance!
 
  Chees
  Frank Tambornino
 
 
  ===
  M. Sc. Frank Tambornino
  Ludwig-Maximilians-Universität München
  Department Chemie
  Butenandtstraße 5.13
  Haus D, Raum D2.110
  81377 München
 
  Tel.: +49 (0) 89 2180-77449
  Mail: frank.tamborn...@cup.lmu.de
 
 
 
 
  Am 27.11.2013 um 08:53 schrieb nju...@sina.com
 nju...@sina.com:
 
  Hello, everyone.
  I use wien2k with LSDA+U+SO method to calculate the
 AFM. And set the direction of magnetization in (1,0,0).
  However, I found that spin moment and orbital
 moment not only had x component but also had y component.
  At sometime, the y component was larger than x
 direction. My question is how do I select the spin moment
 and orbital momet?
  Should I just take the PROJECTION one or take three
 direction into consideration? And how do I determine the
 

[Wien] [SPAM?] Re: case.in1_nmr

[Bing Zhou]

Dear Peter，
I get it, thanks!
Best wishes,
Bing

From: Peter Blaha pbl...@theochem.tuwien.ac.at
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at 
Sent: Thursday, August 29, 2013 10:11:38 PM
Subject: Re: [Wien] case.in1_nmr


Yes.
I guess this is clearly stated in the UG.

On 08/29/2013 02:43 PM, Bing Zhou wrote:
 Dear Peter,
 It seems I must produce case.in1_nmr by x_nmr_lapw -mode in1 before
 running x_nmr_lapw for CS calculations, am I right?
 Best wishes,
 Bing

 *From:* Peter Blaha pbl...@theochem.tuwien.ac.at
 *To:* A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
 *Sent:* Monday, August 26, 2013 2:11:15 PM
 *Subject:* Re: [Wien] NMR calculation results by WIEN2k



 Am 26.08.2013 03:13, schrieb Bing Zhou:
   Dear all,
   This is my first experience in running NMR calculations using WIEN2k,
 and there are some messages produced, which make me me worry if I did it
 right, so could you please
   take a look of the following messages produced during running
 x_nmr_lapw -p and let me how to fix? thank you advance!
   Bing
   klist    ready
   nmr:  klists     done
   cp: cannot stat `.machines': No such file or directory
   cd ./nmr_q0  ...  x lapw1 -nmr  -p    -scratch /scratch/

 Here is a problem:  you requested    -p  (parallel calculation), but you
 do not
 have    .machines. While the lapw1/2 steps can deal with this, the
 following current/integ
 steps will fail and you will get zero CS.  (I'll fix this in future
 releases).

 Rerun with  proper .machines  or without -p


    running lapw1 in single mode
    _nb in dscgst.F        640        128

 These are only some informative messages, not important.

 --
 -
 Peter Blaha
 Inst. Materials Chemistry, TU Vienna
 Getreidemarkt 9, A-1060 Vienna, Austria
 Tel: +43-1-5880115671
 Fax: +43-1-5880115698
 email: pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at
 -
 ___
 Wien mailing list
 Wien@zeus.theochem.tuwien.ac.at mailto:Wien@zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 SEARCH the MAILING-LIST at:
 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html




 ___
 Wien mailing list
 Wien@zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 SEARCH the MAILING-LIST at:  
 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


-- 

                                      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.at    WWW: 
http://info.tuwien.ac.at/theochem/
--
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] [SPAM] Re: question

[Stefaan Cottenier]

 How much should be the amount of force for optimized structure? in my
 example, the force is 44.28 (mili Rydberg/ bohr) for TiC structure.
 what is the acceptable amount of force for the relaxed structure? Is it
 5 miliRydberg/bohr?

It depends on what you're interested in. For phonon calculations, forces 
should be better than 1 mRy/au. For the E(V)-curve, 5 mRy/au is often 
sufficient.

In general: inspect how your property of interest (:ENE, :EFG, ...) 
depends on the forces.

Stefaan

[Wien] [SPAM] Re: question

[Hajar Nejati]

Thank you again Stefaan.
In the scf calculation of TiC, the amount of force in case.scf is 44.28 
(mRid/a.u). Is its means that the TiC structure is under pressure?? what should 
I?do for give the force bellow 5 (mRyd/a.u)?

--- On Sat, 1/19/13, Stefaan Cottenier Stefaan.Cottenier at UGent.be wrote:


From: Stefaan Cottenier stefaan.cotten...@ugent.be
Subject: Re: [Wien] [SPAM] Re: question
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
List-Post: wien@zeus.theochem.tuwien.ac.at
Date: Saturday, January 19, 2013, 6:23 AM



 How much should be the amount of force for optimized structure? in my
 example, the force is 44.28 (mili Rydberg/ bohr) for TiC structure.
 what is the acceptable amount of force for the relaxed structure? Is it
 5 miliRydberg/bohr?

It depends on what you're interested in. For phonon calculations, forces should 
be better than 1 mRy/au. For the E(V)-curve, 5 mRy/au is often sufficient.

In general: inspect how your property of interest (:ENE, :EFG, ...) depends on 
the forces.

Stefaan

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Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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[Wien] [SPAM?] Error is BS plotting using hybrid functionals

[Ali Tavana]

Dear users of WIEN2k,
I am trying to calculate the band structure of a semiconductor using a hybrid 
functional.After a successful SCF run and creating the case.klist_band file, I 
run run_bandplothf_lapw.LAPW1 ends successfully, but running the x hf -band 
command, the error message error in create_stars 1 appears.Can you help me 
finding the cause?
Best regards,Ali 
--Ali Tavana, PhD,
Assistant Prof.?,
Department of Physics,
University of Mohaghegh Ardabili,
Ardabil, Iran.

TEL: +98 451 5512081 (2430)
FAX: +98 451 5514701
EMAIL: a_tavana at alum.sharif.edu
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[Wien] [SPAM?] Some questions about wavefunctions

[Kyohn Ahn]

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[Wien] [SPAM?] Re: case.insp to define band character for plotting

[Zhou Bing]

??

???WIEN2kBp?px, py?pz

1???

2?px, py?pzprojectedPAS?local rotation matrix?global 
coordinate system

3???case.inq?

???

??




--
???: guohuaihong hhguo at imr.ac.cn
: 2012?7?8? ???
???: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
??:
??: [Wien] case.insp to define band character for plotting

Dear Wien2K users and Prof. Blaha:


When calculating band structure with band character for plotting, we need to 
change
case.insp file accordingly. I have two questions concerning with 'jtype':


1.   Is jtype (0,1,2,3) correspoding to orbital (s,p,d,f) for each atom 
speficified ?


2.   How to define 'jtype' if I want to calculate band character of projected 
orbitals, such as Px, Py
and dx2-y2 and so on?

In the SRC_spaghetti/spag.f, PX, PY, PZ, DXY, DYZ, DXZ, DX2Y2 and DZ2 as listed 
below may give
some hint, but I am still confused with it.


===
430  xmlabel1(:)=label1(:)
431  index_shift=0
432  do jj1=1,3
433do ii1=1,39
434  if(xmlabel1(ii1:ii1+1).eq.'PX') then
435 index_shift = index_shift+4
436 xmlabel1(! ii1+6:12+index_shift) = 
xmlabel1(ii1+2:12+index_shift-4)
437 xmlabel1(ii1:ii1+5) 
='p'//achar(92)//'sx'//achar(92)//'N'
438  endif
439  if(xmlabel1(ii1:ii1+1).eq.'PY') then
440 index_shift = index_shift+4
441 xmlabel1(ii1+6:12+index_shift) = 
xmlabel1(ii1+2:12+index_shift-4)
442  nb! sp;nbsp;  xmlabel1(ii1:ii1+5) 
='p'//achar(92)//'sy'//achar(92)//'N'
443  endif
444  if(xmlabel1(ii1:ii1+1).eq.'PZ') then
445 index_shift = index_shift+4
446 xmlabel1(ii1+6:12+index_shift) = 
xmlabel1(ii1+2:12+index_shift-4)
447 xmlabel1(ii1:ii1+5) 
='p'//achar(92)//'sz'//achar(92)//'N'
n! bsp;   448  endif
449enddo !ii1
450do ii1=1,39
451  if(xmlabel1(ii1:ii1+2).eq.'DZ2') then
452 index_shift = index_shift+6
453 xmlabel1(ii1+9:12+index_shift) = 
xmlabel1(ii1+3:12+index_shift-6)
454n! bsp; xmlabel1(ii1:ii1+8) 
='d'//achar(92)//'sz'//achar(92)//'S2'//achar(92)//'N'
455  endif
456  if(xmlabel1(ii1:ii1+2).eq.'DXY') then
457 index_shift = index_shift+4
458 xmlabel1(ii1+7:12+index_shift) = 
xmlabel1(ii1+3:12+index_shift-4)
459 xmlabel1(ii1:ii1+6) 
='d'//achar(92)//'sxy'//achar(92)//'! N'//achar(92)//'N'
460  endif
461  if(xmlabel1(ii1:ii1+2).eq.'DXZ') then
462 index_shift = index_shift+4
463 xmlabel1(ii1+7:12+index_shift) = 
xmlabel1(ii1+3:12+index_shift-4)
464 xmlabel1(ii1:ii1+6) 
='d'//achar(92)//'sxz'//achar(92)//'N'//achar(92)//'N'
465  ! end if
466  if(xmlabel1(ii1:ii1+2).eq.'DYZ') then
467 index_shift = index_shift+4
468 xmlabel1(ii1+7:12+index_shift) = 
xmlabel1(ii1+3:12+index_shift-4)
469 xmlabel1(ii1:ii1+6) 
='d'//achar(92)//'syz'//achar(92)//'N'//achar(92)//'N'
470  endif
471nbsp! ;   enddo !ii1
472do ii1=1,39
473 if(xmlabel1(ii1:ii1+4).eq.'DX2Y2') then
474 index_shift = index_shift+13
475 xmlabel1(ii1+18:12+index_shift) = 
xmlabel1(ii1+5:12+index_shift-13)
476   
xmlabel1(ii1:ii1+17)='d'//achar(92)//'sx'//achar(92)//'S2'//achar(92)//'N'//achar(92)//'s-y'//achar(92)//'S2'//achar(92)//'N'
477  endif
==! ===


Can you please give me some tips about it, thanks in advance.
 
Yours,

H.H. GUO

Magnetism and Magnetic Materials Division
Shenyang Materials Science National Laboratory
Institute of Metal Research
Chinese Academy of Sciences
72 Wenhua Road,Shenyang 110016, China


+86-15140243901 (mobile)
work: hhguo at imr.ac.cn







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[Wien] [SPAM?] RE: symmetry converts hexagonal structure to orthorhombic structure

[MingWenmei]

Dear Prof. Phlaha,
Thanks so much. inplance lattices should be of equal length. I did not find 
this minor difference before.  After this everything works.
Wenmei

 Date: Mon, 30 Apr 2012 08:55:43 +0200
 From: pblaha at theochem.tuwien.ac.at
 To: wien at zeus.theochem.tuwien.ac.at
 Subject: Re: [Wien] symmetry converts hexagonal structure to orthorhombic 
 structure
 
 You created somehow a supercell, but you have a strange b-lattice parameter:
 
  7.59395   7.59396 155.16510  90.0  90.0 120.0
 
 Is it intended that a and b differ by 0.1  
 
 If you make them identical, everything works.
 
 If you want them different, make them clearly different, since the symmetry 
 programs
 have difficulty to recognize if there is a symmetry or not for this input.
 
 PS: Hexagonal and orthorhombic lattices are quite close to each other. Try to 
 span a
 hexagonal lattice with another unit cell which has angles of 90 degree !!!
 
 Am 29.04.2012 18:37, schrieb MingWenmei:
  Dear all,
 
  I met a serious problem in the initialization of my structure. It is a 
  hexagonal supercell. Before x symmetry everything goes well: x group 
  generates a hexagonal supercell with 6
  symmetry matrices. But x symmetry always crashes down with the following 
  error message. Also I found from outputs that the symmetry gives a PGLSYM: 
  THE CRYSTAL SYSTEM IS
  ORTHORHOMBIC, not even a hexagonal structure. How is it possible for 
  symmetry to convert a hexagonal structure to an orthorhombic structure?
 
symmetry (10:18:34) 2 missing
  0.003u 0.012s 0:00.03 33.3% 0+0k 0+0io 0pf+0w
  -- ERROR --
  ERROR: (multiplicity of atom 1 )*(number of pointgroup-operations)
  ERROR: is NOT = (number of spacegroup-operations)
  ERROR: MULT: ! nbsp; 1 ISYM: 6 NSYM 2
  ERROR: Check your struct file with x sgroup
  -- ERROR --
  -- ERROR --
  ERROR: (multiplicity of atom 2 )*(number of pointgroup-operations)
  ERROR: is NOT = (number of spacegroup-operations)
  ERROR: MULT: 1 ISYM: 6 NSYM 2
  ERROR: Check your struct file with x sgroup
  -- ERROR --
 
  I attached the structure and structure_sgroup, Please look a look if 
  you can help.
  My wien2k is 11.1 version
 
  Thanks so much,
  Wenmei
 
 
  ___
  Wien mailing list
  Wien at zeus.theochem.tuwien.ac.at
  http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 
 -- 
 
P.Blaha
 --
 Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
 Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
 Email: blaha at theochem.tuwien.ac.atWWW: 
 http://info.tuwien.ac.at/theochem/
 --
 ___
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 Wien at zeus.theochem.tuwien.ac.at
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[Wien] [SPAM?] fwd:

[Dr. Mohd. Shahid Khan]

this is pretty amazing you should give it a look 
http://www.pa15news.net/biz/?employment=4860084 



~*Advertisement

[Wien] [SPAM?] problem to compile

[luca sementa]

 

Dear all 


I am a new  user of Wien2k. I installed and used the code in serial, and once I 
gained  experience, I decided to install the parallel version on my cluster. I 
have an  AMD based system with

a) intel  ifort compiler 11.0,

b) mkl 10.3  libraries (I patched this libraries as described at the web site 
:http://software.intel.com/en-us/forums/showthread.php?t=102749)

c)  OPENMPI-1.4.3  

Although  the installation did not give any errors,  when I run the script 
runsp_lapw in parallel mode using the switch  -p, I get the error message : 


/globalgfs/WIEN2K/lapw1_mpi:  symbol lookup error:  
/opt/intel/Compiler/11.0/081/mkl/lib/em64t/libmkl_scalapack_lp64.so: undefined  
symbol:MKL_INT
  /globalgfs/WIEN2K/lapw1_mpi: symbol lookup error:  
/opt/intel/Compiler/11.0/081/mkl/lib/em64t/libmkl_scalapack_lp64.so: undefined  
symbol: MKL_INT
  /globalgfs/WIEN2K/lapw1_mpi: symbol lookup error:  
/opt/intel/Compiler/11.0/081/mkl/lib/em64t/libmkl_scalapack_lp64.so: undefined  
symbol: MKL_INT
  /globalgfs/WIEN2K/lapw1_mpi: symbol lookup error:  
/opt/intel/Compiler/11.0/081/mkl/lib/em64t/libmkl_scalapack_lp64.so: undefined  
symbol: MKL_INT

The problem  is that the mkl_scalapack library that I used to compile the code 
has a  different path. In fact the output of the ldd command is 


ldd  /globalgfs/WIEN2K/lapw1_mpi 

libmkl_scalapack_lp64.so  = 
/opt/intel/mkl/lib/intel64/libmkl_scalapack_lp64.so  
(0x2b5cdb25)??..

Am I  missing something or am I doing anything wrong? 


Please let  me know if you need more information.

Bests 

Luca  Sementa.

IPCF-CNR  Pisa (Italy)







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[Wien] [SPAM?] unit in output spectra of TELNES3

[ZhenChen]

Dear wien2k users,
I'm interested in the absolute value of the cross section of the scattered 
atom, so using TELNES3, I calculate the energy dependent ELNES, 
such as O_K edge for only one equivalent O atom in the unit cell. If I 
integrate the calculated spectra, I will get the total cross 
section within an energy window. 
So my question is :
  What is the unit of spectra values in case.broadspec? Is it a.u.^2/eV? As I 
saw the comment in the source code (modula.F) that we work in atomic units.
By the way, for the averaged spectrum, is the final (single) differential cross 
section divided by 4*pi or not (that is,scattered events per solid angle or the 
whole solid angle?)?
  Any response will be appreciated!

Best regards,
Zhen Chen
2012-05-13 



PhD. candidate  Zhen Chen
--
Prof. Jianqi Li's group, A06
Beijing Laboratory of Electron Microscopy 
Institute of Physics 
Chinese Academy of Sciences
P. O. Box 603 
Beijing 100190, China
Tel: 86-10-82648001
URL: http://www.blem.ac.cn/english/study-A06-1.asp 
zchen at blem.ac.cn
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[Wien] [SPAM?] Lapw1 error

[Artamonov Oleg]

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[Wien] [SPAM?] Lapw1 error

[Artamonov Oleg]

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[Wien] [SPAM?] Lapw1 error

[Laurence Marks]

There is a patch for this which seems to work, but I don't know if it
is on the download site. I suggest downloading the very latest
SRC_lapw1 and recompiling it. If this fails search the mailing list as
I think Peter sent it to someone.

2012/2/2 Artamonov Oleg artaoleg at yandex.ru:
 Dear Wien2k users,

 We are testing Wien2k_11 on a new cluster with?Intel Xeon CPU E5335
 2.00GHz,?CentOS 5.6,?ifort 12.0.2,?MKL 10.3?.
 We prepared three structures using w2web: W(bcc), W222(bcc), W333(bcc). ?The
 latest two are supercells constructed from original ?W(bcc) by multiplying
 it by the factor of 2 or 3 in all direction. All tree structures are
 initialized using w2web without any WARNING.
 The structures W(bcc) and W222(bcc) work fine after run_lapw -p. The
 W333(bcc) stops with error message Error in LAPW1
 ?'LOPW' - Plane waves exhausted?both on the cluster and on a virtual
 computer. Increasing parameter RKMAX up to 9 doesn't help.

 Thanks in advance,
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?Oleg Artamonov

 ___
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 Wien at zeus.theochem.tuwien.ac.at
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi

[Wien] [SPAM?] Spectral momentum density of states

[Artamonov Oleg]

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[Wien] [SPAM?] how to usr w2wr

[dingmingcui]

Dear all:
When I use w2w program,the init_w2w goes well, but when I come to w2w case, 
I encounter a problem:'' w2wr: command not found''.There seems no command of 
w2wr.How can I solve this problem?
Thank you,
Best regards!
Ming-Cui Ding
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[Wien] [SPAM?] how to set spin polarized calculation

[dingmingcui]

Dear all:
 I want to set two equivalent Fe atoms in one unit cell with one 
spin-up the other spin-down.How can I do this? Should I first set the two 
equivalent Fe atoms to inequivalent ones? If so,the spacegroup of the system 
should be changed during the structure generation process,shouldn't it?
 Thanks in advance!
  
 Mingcui Ding
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[Wien] [SPAM?] how to set spin polarized calculation

[Stefaan Cottenier]

 I want to set two equivalent Fe atoms in one unit cell with one spin-up
 the other spin-down.How can I do this? Should I first set the two
 equivalent Fe atoms to inequivalent ones?

Yes (by adding a number in the 'label' field).

 If so,the spacegroup of the
 system should be changed during the structure generation
 process,shouldn't it?

Yes (but sgroup will take care of that).

After this, specify opposite moments for both Fe atoms in lstart.

Stefaan

[Wien] [SPAM?] Re: [SPAM?] how to set spin polarized calculation

[dingmingcui]

Hi,
 I am not sure how can I add a number in the label field.Do you mean in the 
case.struct file or anywhere else? Can you tell me in detail?
 Best regards.
 Mingcui Ding
   
  -- Original --
  From:  Stefaan CottenierStefaan.Cottenier at UGent.be;
 Date:  Thu, Dec 1, 2011 09:18 PM
 To:  A Mailing list for WIEN2k userswien at zeus.theochem.tuwien.ac.at; 
 
 Subject:  Re: [Wien] [SPAM?] how to set spin polarized calculation

  

 I want to set two equivalent Fe atoms in one unit cell with one spin-up
 the other spin-down.How can I do this? Should I first set the two
 equivalent Fe atoms to inequivalent ones?

Yes (by adding a number in the 'label' field).

 If so,the spacegroup of the
 system should be changed during the structure generation
 process,shouldn't it?

Yes (but sgroup will take care of that).

After this, specify opposite moments for both Fe atoms in lstart.

Stefaan
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/:includetail
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[Wien] [SPAM?] Re: [SPAM?] how to set spin polarized calculation

[Ghosh SUDDHASATTWA]

Hi, 

Put Fe as Fe1 and Fe2 in the struct file. You can do the same using w2web.
It is easy. See the blank space (block) after the block where you write
Fe. Enter 1 and 2 there. Accept what x sgroup does. 

 

During lstart, give opposite spins to Fe1 and Fe2. 

Check case.inst after completing the initialization. 

 

Cheers 

 

 

 

  _  

From: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of dingmingcui
Sent: Thursday, December 01, 2011 7:09 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] [SPAM?] Re: [SPAM?] how to set spin polarized calculation

 

Hi,

I am not sure how can I add a number in the label field.Do you mean in the
case.struct file or anywhere else? Can you tell me in detail?

Best regards.

Mingcui Ding

 

-- Original --

From:  Stefaan Cottenierstefaan.cotten...@ugent.be;

Date:  Thu, Dec 1, 2011 09:18 PM

To:  A Mailing list for WIEN2k userswien at zeus.theochem.tuwien.ac.at; 

Subject:  Re: [Wien] [SPAM?] how to set spin polarized calculation

 


 I want to set two equivalent Fe atoms in one unit cell with one spin-up
 the other spin-down.How can I do this? Should I first set the two
 equivalent Fe atoms to inequivalent ones?

Yes (by adding a number in the 'label' field).

 If so,the spacegroup of the
 system should be changed during the structure generation
 process,shouldn't it?

Yes (but sgroup will take care of that).

After this, specify opposite moments for both Fe atoms in lstart.

Stefaan
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Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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[Wien] [SPAM?] Re: [SPAM?] how to set spin polarized calculation

[Stefaan Cottenier]

 I am not sure how can I add a number in the label field.Do you mean in
 the case.struct file or anywhere else? Can you tell me in detail?

If you use w2web, there is a field provided for this.

If you edit case.struct directly, then put numbers (1,2,...) immediately 
after the chemical symbol (hence: Fe1, Fe2, ...). Be sure to delete a 
space first, as the file is position sensitive.

Stefaan

[Wien] [SPAM?] Question about different result.

[Song, Young Joon]

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[Wien] [SPAM?] LSDA + U calculation

[Peter Blaha]

a) What result do you get for GGA ? The first thing is to try to reproduce the 
published
calculations. You should have large moments at Cr (2 mB) and smaller negative 
ones (0.7 uB) on Os.

b) Are you sure you entered the structure correctly ? This is a R-spacegroup 
and WIEN2k requires
to enter the positions in R coordinates.

c) For which atoms did you put U ??? For sure you should put it to Cr (larger U 
?) and eventually to
Os (smaller U, like the 0.15 Ry in your input).

d) I hope, you are using a new WIEN2k version, because in some older version 
there was a bug for
LDA+U with complex vorb components.

e) Otherwise, I can only advise you to be systematic like:

spin-pol GGA calc.
save
initso
runsp -so
save(and check your results)
add indm(c), inorb
runsp -so -orb

eventually, you can also try once to skip the -so step and do everything 
without SO (but Os is quite heavy).

Without doing the calculations I can hardly say anything, except that I would 
not understand how Cr
can loose its moment in LDA+U.

 To clarify in more detail, I reproduce Sr2CrOsO6 calculated using FPLO 
 program.

 In experiment, this material is ferrimagnet(FI) insulating state which is 
 revised from the previous question.

 In my calculation for LSDA, I got a FI metallic state. And then to got a FI 
 insulating state, I calculated +U and SOC. Unfortunately, I got the results 
 that are non-magnetic
 metallic state.

 This is the method that I did.

 For +U, I copied the files, inorb and indm.

 For inorb file

 -

 120nmod, natorb, ipr
 PRATT1.0BROYD/PRATT, mixing
 2 1 2iatom nlorb, lorb
 5 1 2iatom nlorb, lorb
 1nsic 0..AFM, 1..SIC, 2..HFM
 0.1471 0.0 U J (Ry)Note: we recommend to use U_eff = U-J and J=0
 0.1471 0.0U J (Ry)Note: we recommend to use U_eff = U-J and J=0
 ---

 For indm file

 

 -9.Emin cutoff energy
 2number of atoms for which density matrix is calculated
 212index of 1st atom, number of L's, L1
 512index of 1st atom, number of L's, L1
 0 0r-index, (l,s)index
 

 $ runsp_lapw ?orb ?ec 0.1 ?cc 0.1

 For SOC,

 First, I did initso.

 1.Spin direction : Z-direction

 2.Which atom : Every atoms

 3.Emax : 5Ry

 4.RLO : No

 5.Spin polarized case : Yes

 6.SOC : Yes

 7.K-point : Default

 8.Kgen : No

 Finally, $runsp_lapw ?so ?ec 0.1 ?cc 0.1.

 In my calculation, that?s all.

 So, my questions are

 1.Is my calculation process right?

 2.In SOC case, Should I consider the RLO option?

 3.In +U case, is there another considering option for 5d-system?

 Except for my questions, can you give another advice to me?

 Thank you for your help, in advance.



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 Wien at zeus.theochem.tuwien.ac.at
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-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] [SPAM?] LSDA + U calculation

[kangb...@lycos.co.kr]

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[Wien] [SPAM?] LSDA + U calculation

[kangb...@lycos.co.kr]

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[Wien] [SPAM?] LSDA + U calculation

[Peter Blaha]

There's not much to say, except that this is VERY unlikely to be correct.

Am 23.10.2011 06:22, schrieb kangbugy at lycos.co.kr:
 Hi, dear userguides.
 I calculate the TMO(transition metal oxide).
 In experiment, this material has a ferromagnetic(FM) Insulating state.
 I got FM metallic state in LSDA.
 To get FM insulting state, I calculated coulomb repulsion calculation(LDA + 
 U).
 As a result, I got a non-magnetic state.
 I want to take some advice.
 Can you help me, please?
 Aaron, Jung. Master course
 
 * Department of Applied physics, Korea University
 * Jochiwon, Chungnam 339-700, Korea

 * e-mail: kangbugy mailto:kangbugy at lycos.co.kr@ mailto:kangbugy at 
 rlycos.co.kr
 


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-- 
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-

[Wien] [SPAM?] LSDA + U calculation

[kangb...@lycos.co.kr]

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[Wien] [SPAM?] Some questions about SPIxxx

[butz1004]

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[Wien] [SPAM?] Problem with 185 space group

[hossien rahnama]

Dear Wien2k users and Prof. Blaha
I am doing some calculations with HoMnO3, (number of space group is 185). 
Unfortunately after 40 iterations stops and not converged (even with ?changing 
of RMT and mixing factor). Please if it would be possible for you let me know 
how to solve this problem?
Thank you for any suggestions.
Rahnama ?
?Dr. H.A.Rahnamaye Aliabad
Department of physics,Tarbiat Moallem university of Sabzevar,
Sabzevar,Iran 
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[Wien] [SPAM?] Problem with 185 space group

[Laurence Marks]

Please check the mailing list. As had been said repeatedly, changing
the greed (please do NOT use mixing factor, this term is misleading
and has been retired) does not do what you think it does.

Without more information nobody can help. Do you have enough k-points?
Does it need spin? Did you start with an appropriate spin state (if
not, it can take a long time to converge)? Did you look at :DIS,
:PLANE, :DIR ?

2011/4/27 hossien rahnama h_rahnamay at yahoo.com:
 Dear Wien2k users and Prof. Blaha

 I am doing some calculations with HoMnO3, (number of space group is 185).
 Unfortunately after 40 iterations stops and not converged (even with
 ?changing of RMT and mixing factor). Please if it would be possible for you
 let me know how to solve this problem?

 Thank you for any suggestions.

 Rahnama


 Dr. H.A.Rahnamaye Aliabad
 Department of physics,Tarbiat Moallem university of Sabzevar,
 Sabzevar,Iran
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi