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 0.00

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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Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.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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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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Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
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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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Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
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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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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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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&paste 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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>
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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&paste 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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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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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
> -
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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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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?] 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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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?] 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!
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-- 
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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"
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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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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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--

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

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 

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 
 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 
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.

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 
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&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_
>> d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=
>> Nln20MpCvs7TX6ZV_aaIcXr2drLPkFkUzlTTgYTq4M0&s=4dVfA821tmovnl
>> SAKbvlMCWY_C6F_s3PuvHHPwNFuGM&e=>
>>
>> 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&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5
>> zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFd
>> qWLwmqg0&m=Nln20MpCvs7TX6ZV_aaIcXr2drLPkFkUzlTTgYTq4M0&s=aEG
>> 4gTWkcOlecEaqj8m2d-U4M4Sikije_CcVaIc3cDo&e=>
>>
>> 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&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T
>> 4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Nln20MpCvs7TX6ZV_
>> aaIcXr2drLPkFkUzlTTgYTq4M0&s=k0tbwdjsUXEcsAwIOkbyBW92gdasKZq
>> rZUWf0hfSe68&e=>
>>
>>
>> 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   0.00

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 mailto:yan...@bc.edu>> 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=  

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
Wien@zeus.theochem.tuwien.ac.at [2]
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien [3] SEARCH the
MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[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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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  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" 
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" 
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 Enginenring, Hefei 
Un

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" 
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" 
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?] 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 
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" 
> 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

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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