Re: [Wien] QTL quantization axis for Y_lm orbitals

[gutowska]

Dear Łukasz,

every second column is a small component of relativistic wave function. 
You should  multiply it by alpha=1/137 in case of relativistic 
calculations, otherwise you should neglect it. For reference, you can 
look into eg. l2main.F, where eg. overlaps are  calculated as:

UA(I)=RRAD1(I,L)*RRAD1(I,L)+ &
 CIN*RRAD2(I,L)*RRAD2(I,L)
where RRAD1 is the first column, RRAD2 is the second column and CIN is 
specified as:

  CIN=1.d0/137.0359895d0**2
  IF (.NOT.REL) CIN=4.0*1.0D-22

Best,
Sylwia


W dniu 16.02.2023 14:33, pluto via Wien napisał(a):

Dear Prof. Blaha,

I looked the case.radwf file. For my test case of bulk-fcc-Al it
consists to following header:

   1 781   0.000100   0.0129828604   2.50

Here "1" seems to indicate the atom number from the case.struct (there
is only one inequivalent for fcc Al) and "781" indicates the number of
mesh points between the center of the atom and the radius of the
sphere (starting at the radius and ending at the center). Radius in
this case is 2.5 Bohr, as also indicated.

After this there are sections, each with 781 rows. These sections are
marked by 0, 1, 2, 3...8 which for me seems to be s, p, d, f, ...

Now each of these sections contains up to 10 columns. Can you explain
the meaning of these columns?

To me it looks as if 2 columns are assigned to each of u, u-dot, u_lo,
... But I would expect a single column of real numbers, in the spirit
of R_nl for the hydrogen.

I plotted some of these columns for check, and the first columns of
the first section looks like 3s, but the second column looks a bit
strange.

Best,
Lukasz









On 2023-02-13 10:21, Peter Blaha wrote:

It was mentioned several times on the mailing list that

x lapw2 -alm

prints the radial functions into a file (just once) as well as all
Alm,Blm,... for each k-point and band-index.

For further details search the mailing list.

For the interstitial matrix elements you can get them by the integral
between two plane wave expansions (times the dipole operator ?)
multiplied with the "step-function". Such detaisl are well explained
in D. Singh's book...


Am 12.02.2023 um 20:10 schrieb pluto via Wien:

Dear Prof. Blaha,

Thank you for your comments.

Are the functions u and u-dot provided in some output file? Manual 
mentions different types of u and u-dot for the cases of Psi^LO and 
Psi^lo. Manual also mentions that u and u-dot are obtained by 
numerical integration of radial Schrodinger equation on the mesh. Are 
they all tabulated somewhere?


Having all the A_lm, B_lm, C_lm and all the u and u-dot would allow 
to have the full wave function Psi(r) inside the spheres as a 
function of wave-vector and energy. That would allow to numerically 
calculate the matrix elements which I need, with the assumption of my 
favorite final state, and without any further assumptions. The only 
remaining problem would be the interstitial region, but it would also 
be under control by knowing how much charge leaks out of the spheres.


Best,
Lukasz




On 2023-02-09 18:06, Peter Blaha wrote:
Well, I'm not sure I do understand all your problems, but a few 
comments:


a) XMCD is implemented in   optics !

b) I do not see the problem with A_lm, B_lm C_lm,..., because in any
case  A_lm (or for semicore a C_lm) will dominate and you can 
probably

neglect the B_lm and the corresponding u-dot radial function.

When you chose a good expansion energy for your radial wf., you more
or less have this "hydrogenic orbital" with one fixed radial 
function.
Of course, this argument holds only when your states are 
"localized",

otherwise you will have a large interstital (PW) contribution.

c) I'm not the real expert of Wannier functions, but I guess the WF
might be complicated linear combinations of different l,m 



Am 09.02.2023 um 15:46 schrieb pluto via Wien:

Dear Sylwia, dear Prof. Blaha, dear All,

Having these A_lm, B_lm etc is of course a problem if one wants to 
estimate interferences in dipole optical matrix element due to 
phases at which different Y_lm orbitals enter the wave function. It 
would be good to have a single complex number per Y_lm.


For this it would be good to have the LAPW wavefunction projected 
onto hydrogenic orbitals that just have a single radial component. 
Then there would be just one complex coefficient. For a particular 
l (i.e. s, p, or d) one would have a common radial part of the wave 
function, since the radial part does not depend on m. Then one 
would need to assume the final state expansion in Y_lm (can always 
be done even for free-electron final state) and do some estimation 
of the XMCD process within the simplified LCAO way of thinking.


Is there any tool already existing to project WIEN2k wave function 
onto hydrogenic orbitals?
I was thinking something like this might be a part of the 
WIEN2Wannier, but I wanted to ask here before investing further 
time into this.


Best,
Lukasz

Re: [Wien] QTL quantization axis for Y_lm orbitals

[pluto via Wien]

Dear Prof. Blaha,

I looked the case.radwf file. For my test case of bulk-fcc-Al it 
consists to following header:


   1 781   0.000100   0.0129828604   2.50

Here "1" seems to indicate the atom number from the case.struct (there 
is only one inequivalent for fcc Al) and "781" indicates the number of 
mesh points between the center of the atom and the radius of the sphere 
(starting at the radius and ending at the center). Radius in this case 
is 2.5 Bohr, as also indicated.


After this there are sections, each with 781 rows. These sections are 
marked by 0, 1, 2, 3...8 which for me seems to be s, p, d, f, ...


Now each of these sections contains up to 10 columns. Can you explain 
the meaning of these columns?


To me it looks as if 2 columns are assigned to each of u, u-dot, u_lo, 
... But I would expect a single column of real numbers, in the spirit of 
R_nl for the hydrogen.


I plotted some of these columns for check, and the first columns of the 
first section looks like 3s, but the second column looks a bit strange.


Best,
Lukasz









On 2023-02-13 10:21, Peter Blaha wrote:

It was mentioned several times on the mailing list that

x lapw2 -alm

prints the radial functions into a file (just once) as well as all
Alm,Blm,... for each k-point and band-index.

For further details search the mailing list.

For the interstitial matrix elements you can get them by the integral
between two plane wave expansions (times the dipole operator ?)
multiplied with the "step-function". Such detaisl are well explained
in D. Singh's book...


Am 12.02.2023 um 20:10 schrieb pluto via Wien:

Dear Prof. Blaha,

Thank you for your comments.

Are the functions u and u-dot provided in some output file? Manual 
mentions different types of u and u-dot for the cases of Psi^LO and 
Psi^lo. Manual also mentions that u and u-dot are obtained by 
numerical integration of radial Schrodinger equation on the mesh. Are 
they all tabulated somewhere?


Having all the A_lm, B_lm, C_lm and all the u and u-dot would allow to 
have the full wave function Psi(r) inside the spheres as a function of 
wave-vector and energy. That would allow to numerically calculate the 
matrix elements which I need, with the assumption of my favorite final 
state, and without any further assumptions. The only remaining problem 
would be the interstitial region, but it would also be under control 
by knowing how much charge leaks out of the spheres.


Best,
Lukasz




On 2023-02-09 18:06, Peter Blaha wrote:
Well, I'm not sure I do understand all your problems, but a few 
comments:


a) XMCD is implemented in   optics !

b) I do not see the problem with A_lm, B_lm C_lm,..., because in any
case  A_lm (or for semicore a C_lm) will dominate and you can 
probably

neglect the B_lm and the corresponding u-dot radial function.

When you chose a good expansion energy for your radial wf., you more
or less have this "hydrogenic orbital" with one fixed radial 
function.

Of course, this argument holds only when your states are "localized",
otherwise you will have a large interstital (PW) contribution.

c) I'm not the real expert of Wannier functions, but I guess the WF
might be complicated linear combinations of different l,m 



Am 09.02.2023 um 15:46 schrieb pluto via Wien:

Dear Sylwia, dear Prof. Blaha, dear All,

Having these A_lm, B_lm etc is of course a problem if one wants to 
estimate interferences in dipole optical matrix element due to 
phases at which different Y_lm orbitals enter the wave function. It 
would be good to have a single complex number per Y_lm.


For this it would be good to have the LAPW wavefunction projected 
onto hydrogenic orbitals that just have a single radial component. 
Then there would be just one complex coefficient. For a particular l 
(i.e. s, p, or d) one would have a common radial part of the wave 
function, since the radial part does not depend on m. Then one would 
need to assume the final state expansion in Y_lm (can always be done 
even for free-electron final state) and do some estimation of the 
XMCD process within the simplified LCAO way of thinking.


Is there any tool already existing to project WIEN2k wave function 
onto hydrogenic orbitals?
I was thinking something like this might be a part of the 
WIEN2Wannier, but I wanted to ask here before investing further time 
into this.


Best,
Lukasz



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Re: [Wien] QTL quantization axis for Y_lm orbitals

[Peter Blaha]

It was mentioned several times on the mailing list that

x lapw2 -alm

prints the radial functions into a file (just once) as well as all 
Alm,Blm,... for each k-point and band-index.


For further details search the mailing list.

For the interstitial matrix elements you can get them by the integral 
between two plane wave expansions (times the dipole operator ?) 
multiplied with the "step-function". Such detaisl are well explained in 
D. Singh's book...



Am 12.02.2023 um 20:10 schrieb pluto via Wien:

Dear Prof. Blaha,

Thank you for your comments.

Are the functions u and u-dot provided in some output file? Manual 
mentions different types of u and u-dot for the cases of Psi^LO and 
Psi^lo. Manual also mentions that u and u-dot are obtained by 
numerical integration of radial Schrodinger equation on the mesh. Are 
they all tabulated somewhere?


Having all the A_lm, B_lm, C_lm and all the u and u-dot would allow to 
have the full wave function Psi(r) inside the spheres as a function of 
wave-vector and energy. That would allow to numerically calculate the 
matrix elements which I need, with the assumption of my favorite final 
state, and without any further assumptions. The only remaining problem 
would be the interstitial region, but it would also be under control 
by knowing how much charge leaks out of the spheres.


Best,
Lukasz




On 2023-02-09 18:06, Peter Blaha wrote:
Well, I'm not sure I do understand all your problems, but a few 
comments:


a) XMCD is implemented in   optics !

b) I do not see the problem with A_lm, B_lm C_lm,..., because in any
case  A_lm (or for semicore a C_lm) will dominate and you can probably
neglect the B_lm and the corresponding u-dot radial function.

When you chose a good expansion energy for your radial wf., you more
or less have this "hydrogenic orbital" with one fixed radial function.
Of course, this argument holds only when your states are "localized",
otherwise you will have a large interstital (PW) contribution.

c) I'm not the real expert of Wannier functions, but I guess the WF
might be complicated linear combinations of different l,m 



Am 09.02.2023 um 15:46 schrieb pluto via Wien:

Dear Sylwia, dear Prof. Blaha, dear All,

Having these A_lm, B_lm etc is of course a problem if one wants to 
estimate interferences in dipole optical matrix element due to 
phases at which different Y_lm orbitals enter the wave function. It 
would be good to have a single complex number per Y_lm.


For this it would be good to have the LAPW wavefunction projected 
onto hydrogenic orbitals that just have a single radial component. 
Then there would be just one complex coefficient. For a particular l 
(i.e. s, p, or d) one would have a common radial part of the wave 
function, since the radial part does not depend on m. Then one would 
need to assume the final state expansion in Y_lm (can always be done 
even for free-electron final state) and do some estimation of the 
XMCD process within the simplified LCAO way of thinking.


Is there any tool already existing to project WIEN2k wave function 
onto hydrogenic orbitals?
I was thinking something like this might be a part of the 
WIEN2Wannier, but I wanted to ask here before investing further time 
into this.


Best,
Lukasz



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--
---
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
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Re: [Wien] QTL quantization axis for Y_lm orbitals

[pluto via Wien]

Dear Prof. Blaha,

Thank you for your comments.

Are the functions u and u-dot provided in some output file? Manual 
mentions different types of u and u-dot for the cases of Psi^LO and 
Psi^lo. Manual also mentions that u and u-dot are obtained by numerical 
integration of radial Schrodinger equation on the mesh. Are they all 
tabulated somewhere?


Having all the A_lm, B_lm, C_lm and all the u and u-dot would allow to 
have the full wave function Psi(r) inside the spheres as a function of 
wave-vector and energy. That would allow to numerically calculate the 
matrix elements which I need, with the assumption of my favorite final 
state, and without any further assumptions. The only remaining problem 
would be the interstitial region, but it would also be under control by 
knowing how much charge leaks out of the spheres.


Best,
Lukasz




On 2023-02-09 18:06, Peter Blaha wrote:
Well, I'm not sure I do understand all your problems, but a few 
comments:


a) XMCD is implemented in   optics !

b) I do not see the problem with A_lm, B_lm C_lm,..., because in any
case  A_lm (or for semicore a C_lm) will dominate and you can probably
neglect the B_lm and the corresponding u-dot radial function.

When you chose a good expansion energy for your radial wf., you more
or less have this "hydrogenic orbital" with one fixed radial function.
Of course, this argument holds only when your states are "localized",
otherwise you will have a large interstital (PW) contribution.

c) I'm not the real expert of Wannier functions, but I guess the WF
might be complicated linear combinations of different l,m 



Am 09.02.2023 um 15:46 schrieb pluto via Wien:

Dear Sylwia, dear Prof. Blaha, dear All,

Having these A_lm, B_lm etc is of course a problem if one wants to 
estimate interferences in dipole optical matrix element due to phases 
at which different Y_lm orbitals enter the wave function. It would be 
good to have a single complex number per Y_lm.


For this it would be good to have the LAPW wavefunction projected onto 
hydrogenic orbitals that just have a single radial component. Then 
there would be just one complex coefficient. For a particular l (i.e. 
s, p, or d) one would have a common radial part of the wave function, 
since the radial part does not depend on m. Then one would need to 
assume the final state expansion in Y_lm (can always be done even for 
free-electron final state) and do some estimation of the XMCD process 
within the simplified LCAO way of thinking.


Is there any tool already existing to project WIEN2k wave function 
onto hydrogenic orbitals?
I was thinking something like this might be a part of the 
WIEN2Wannier, but I wanted to ask here before investing further time 
into this.


Best,
Lukasz



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Re: [Wien] QTL quantization axis for Y_lm orbitals

[Peter Blaha]

Well, I'm not sure I do understand all your problems, but a few comments:

a) XMCD is implemented in   optics !

b) I do not see the problem with A_lm, B_lm C_lm,..., because in any 
case  A_lm (or for semicore a C_lm) will dominate and you can probably 
neglect the B_lm and the corresponding u-dot radial function.


When you chose a good expansion energy for your radial wf., you more or 
less have this "hydrogenic orbital" with one fixed radial function. Of 
course, this argument holds only when your states are "localized", 
otherwise you will have a large interstital (PW) contribution.


c) I'm not the real expert of Wannier functions, but I guess the WF 
might be complicated linear combinations of different l,m 




Am 09.02.2023 um 15:46 schrieb pluto via Wien:

Dear Sylwia, dear Prof. Blaha, dear All,

Having these A_lm, B_lm etc is of course a problem if one wants to 
estimate interferences in dipole optical matrix element due to phases 
at which different Y_lm orbitals enter the wave function. It would be 
good to have a single complex number per Y_lm.


For this it would be good to have the LAPW wavefunction projected onto 
hydrogenic orbitals that just have a single radial component. Then 
there would be just one complex coefficient. For a particular l (i.e. 
s, p, or d) one would have a common radial part of the wave function, 
since the radial part does not depend on m. Then one would need to 
assume the final state expansion in Y_lm (can always be done even for 
free-electron final state) and do some estimation of the XMCD process 
within the simplified LCAO way of thinking.


Is there any tool already existing to project WIEN2k wave function 
onto hydrogenic orbitals?
I was thinking something like this might be a part of the 
WIEN2Wannier, but I wanted to ask here before investing further time 
into this.


Best,
Lukasz



--
---
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
-

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Re: [Wien] QTL quantization axis for Y_lm orbitals

[pluto via Wien]

Dear Sylwia, dear Prof. Blaha, dear All,

Having these A_lm, B_lm etc is of course a problem if one wants to 
estimate interferences in dipole optical matrix element due to phases at 
which different Y_lm orbitals enter the wave function. It would be good 
to have a single complex number per Y_lm.


For this it would be good to have the LAPW wavefunction projected onto 
hydrogenic orbitals that just have a single radial component. Then there 
would be just one complex coefficient. For a particular l (i.e. s, p, or 
d) one would have a common radial part of the wave function, since the 
radial part does not depend on m. Then one would need to assume the 
final state expansion in Y_lm (can always be done even for free-electron 
final state) and do some estimation of the XMCD process within the 
simplified LCAO way of thinking.


Is there any tool already existing to project WIEN2k wave function onto 
hydrogenic orbitals?
I was thinking something like this might be a part of the WIEN2Wannier, 
but I wanted to ask here before investing further time into this.


Best,
Lukasz


--
PD Dr. Lukasz Plucinski
Group Leader, FZJ PGI-6
Phone: +49 2461 61 6684
https://electronic-structure.fz-juelich.de/



 Original Message 
Subject: Re: [Wien] QTL quantization axis for Y_lm orbitals
Date: 2023-01-17 20:02
From: gutow...@agh.edu.pl
To: A Mailing list for WIEN2k users 
Reply-To: A Mailing list for WIEN2k users 



Dear Lukasz,

the reason is that the (radial part) of the wave function is actually 
the sum of 5 terms.
As mentioned at http://www.wien2k.at/lapw/index.html in sector 
"LAPW+LO", the wave function is the sum of the atomic radial wave 
function and its energy derivative multiplied by the factors A_lm(k) and 
B_lm(k) respectively.
There is also an additional radial wave function called the local 
orbital with the coefficient C_lm(k).
Then comes the APW+lo method, where the local orbital is the sum of the 
new radial wave function and its energy derivative multiplied by the new 
coefficients A'_lm(k) and B'_lm(k), respectively.
This gives 5 coefficients: A_lm(k), B_lm(k), C_lm(k), A'_lm(k), B'_lm(k) 
in the case.almblm file. Each of them has a real and an imaginary part.

This is explained in Chapter 2 of the User's Guide.

what's best
Sylwia
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Re: [Wien] qtl printed output issue

[Peter Blaha]

I guess I know what happens:

In WIEN2k_23 when you execute   x qtl
we run firstx lapw2 -fermi -qtl (-so)  before actually the qtl 
program is executed, because we want to make sure that the qtl program 
uses consistent *scf2 and *weight files (for instance when you changed 
to a denser k-mesh).


However, you are using the qtl program for a bandstructure plot
(did you used before   x lapw1 -band !!??), and thus this
x lapw2 -so  -fermi   step must fail because the k-mesh is not 
consistent (it is missing the  -band switch, but   qtl does not support 
it so far).


In any case, I think you can neglect this error.

Regards
Peter Blaha



Am 03.02.2023 um 18:30 schrieb pluto via Wien:

Dear All,

When running "x qtl" I am getting an error message printed in Wien 23.1 
edition, see below. I tested this in couple of different test cases, 
with and without FM and SOC, always the same error.


It seems this error message does not affect anything. The case.qtl file 
is created, and I can use "spaghetti" and "plot bandstructure" to plot 
the "fat bands" in w2web and everything looks fine.


Can I ignore the error?

bash-5.1$ x qtl -up -so
FERMI - Error
0.015u 0.003s 0:00.01 100.0%    0+0k 0+552io 0pf+0w
  QTL END
28.708u 0.507s 0:08.70 335.6%    0+0k 0+53792io 13pf+0w

Best,
Lukasz
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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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Re: [Wien] QTL quantization axis for Y_lm orbitals

[Peter Blaha]

I tried x lapw2 -alm (instead of x lapw2 -band -qtl). For me this works 
if I set TEMP in case.in2 (with TETRA and GAUSS I am getting an error 
when running x lapw2 -alm, but it might be some problem with my WIEN2k 


Obviously, when you do not have a k-mesh on a tetrahedral mesh, you must 
also use   x lapw2 -band -alm



compilation on iMac - I will soon recompile on a new Linux machine.)

Anyway, this produces case.almblm file. I paste the beginning of the 
file below (this is some simple test Ag bulk calculation).


Is there some documentation of this case.almblm file? To me it seems the 
first column is l and the second column is m. The third column seems to 
be just the index.


Then there are 10 columns, grouped in pairs (so 5 pairs in total).
Are those real and imaginary coefficients of the wavefunctions? I would 
expect one complex number per orbital per eigenvalue per k-point, why is 
there 5 of them?


I understand that it goes beyond the routine use of the lapw2, but 
perhaps you have simple answers...


I there a way to limit the case.almblm to inlcude only s,p,d, and f 
orbitals?


Best,
Lukasz




   K-POINT:  1.00  0.50  0.00   112  12 W
    1   1   8  jatom,nemin,nemax
    1   ATOM
    1   1.8018018018018018E-002  NUM, weight
    0   0   1  2.60221268E-16  0.E+00   -5.40303983E-16 
0.E+00    0.E+00  0.E+00 0.E+00 
0.E+00    0.E+00  0.E+00
    1  -1   2  2.86916281E-16 -4.69385598E-03   -2.0014E-15 
1.39370083E-02    0.E+00  0.E+00    3.39480612E-14 
-6.74796430E-01    0.E+00  0.E+00
    1   0   3 -0.E+00 -2.00964551E-03    0.E+00 
5.96704418E-03    0.E+00  0.E+00   -0.E+00 
-2.88909932E-01    0.E+00  0.E+00
    1   1   4  2.86916281E-16  4.69385598E-03   -2.0014E-15 
-1.39370083E-02    0.E+00  0.E+00 3.39480612E-14 
6.74796430E-01    0.E+00  0.E+00
    2  -2   5 -2.42907691E-16  2.49342676E-03   -1.73032916E-16 
-5.78839244E-03   -0.E+00  0.E+00 0.E+00 
0.E+00    0.E+00  0.E+00
    2  -1   6  1.82264517E-16 -7.54868519E-04   -4.65058419E-17 
1.75239766E-03   -0.E+00  0.E+00 0.E+00 
0.E+00    0.E+00  0.E+00
    2   0   7 -4.15664411E-16  0.E+00    2.83273479E-16 
-0.E+00   -0.E+00  0.E+00 0.E+00 
0.E+00    0.E+00  0.E+00
    2   1   8 -1.82264517E-16 -7.54868519E-04    4.65058419E-17 
1.75239766E-03   -0.E+00  0.E+00 0.E+00 
0.E+00    0.E+00  0.E+00
    2   2   9 -2.42907691E-16 -2.49342676E-03   -1.73032916E-16 
5.78839244E-03   -0.E+00  0.E+00 0.E+00 
0.E+00    0.E+00  0.E+00
    3  -3  10 -5.25533553E-18 -5.74114831E-04   -3.70079029E-16 
2.64701447E-03    0.E+00  0.E+00 0.E+00 
0.E+00    0.E+00  0.E+00
    3  -2  11  1.14832148E-16 -7.09955076E-04    5.94043515E-16 
2.38542576E-03    0.E+00  0.E+00 0.E+00 
0.E+00    0.E+00  0.E+00
    3  -1  12  1.09946596E-16 -2.52160001E-03    1.69024006E-15 
7.91632710E-03    0.E+00  0.E+00 0.E+00 
0.E+00    0.E+00  0.E+00
    3   0  13  0.E+00  4.66796968E-04    0.E+00 
-1.17957558E-03    0.E+00  0.E+00 0.E+00 
0.E+00    0.E+00  0.E+00
    3   1  14  1.09946596E-16  2.52160001E-03    1.69024006E-15 
-7.91632710E-03    0.E+00  0.E+00 0.E+00 
0.E+00    0.E+00  0.E+00
    3   2  15 -1.14832148E-16 -7.09955076E-04   -5.94043515E-16 
2.38542576E-03    0.E+00  0.E+00 0.E+00 
0.E+00    0.E+00  0.E+00
    3   3  16 -5.25533553E-18  5.74114831E-04   -3.70079029E-16 
-2.64701447E-03    0.E+00  0.E+00 0.E+00 
0.E+00    0.E+00  0.E+00
    4  -4  17  4.94473493E-17  8.06437880E-04   -9.23437474E-16 
-2.37542253E-03    0.E+00  0.E+00 0.E+00 
0.E+00    0.E+00  0.E+00
    4  -3  18  4.68841179E-17 -2.84229742E-04    8.36550189E-17 
1.08576915E-03    0.E+00  0.E+00 0.E+00 
0.E+00    0.E+00  0.E+00




--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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Re: [Wien] QTL quantization axis for Y_lm orbitals

[gutowska]

473493E-17  8.06437880E-04   -9.23437474E-16
-2.37542253E-030.E+00  0.E+00 0.E+00
0.E+000.E+00  0.E+00
   4  -3  18  4.68841179E-17 -2.84229742E-048.36550189E-17
1.08576915E-030.E+00  0.E+00 0.E+00
0.E+000.E+00  0.E+00

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https://electronic-structure.fz-juelich.de/
Phone: +49 2461 61 6684
(sent from 9600K)


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On 17/01/2023 11:13, Peter Blaha wrote:
a) Yes it is possible to use a "different" local rotation matrix 
(AFTER the SCF cycle, and just for the analysis). This way you get the 
A_lm,... in this frame.


b) Be aware, that this works only inside spheres, so matrix elements 
calculated only from contributions inside spheres will be incomplete 
(the LAPW-basis is NOT a LCAO-basis set !!!), though when interested 
in localized 3d (4f) electrons it could be a good approximation.


c) Be aware that what you get from qtl are "symmetrized" partial 
charges, i.e. the qtl's are averaged over the equivalent k-points in 
the full BZ. Note that the A_lm(k=100) are in general different from 
A_lm(k=010), even in a tetragonal symmetry, where we usually have only 
k=100 in the mesh, but not k=010.


So you probably have to calculate a full k-mesh and sum externally 
over the equivalent k-points.




Thank you for the quick answer.

I am thinking more of a circular dichroism in photoemission, 
intuitive approximate orbital-resolved description in some simple 
cases. For this one needs the quantization axis (the z-axis) along 
the incoming light (this is possible in QTL, as we discussed in 
previous emails) and the phases of the coefficients (which, it seems, 
are not printed-out by QTL).


I will look into -alm option, thank you for letting me know this 
option. As I understand, lapw2 projects orbitals only according to 
the coordinate system defined by case.struct file. So I would need to 
rotate the coordinate frame to get the new z-axis along the 
experimental light direction (I think might be tedious but quite 
elementary, I think this is what QTL does).


Best,
Lukasz



On 2023-01-16 18:38, Peter Blaha wrote:

Hi,
In lapw2 there is an input option ALM (use   x lapw2 -alm), which
would write the A_lm, B_lm, as well as the radial wf. into a file.

optical matrix elements: They are calculated anyway in optics.

Regards

Am 16.01.2023 um 17:13 schrieb pluto via Wien:

Dear Prof Blaha, dear All,

I think QTL provides squared wave function coefficients, which are 
real numbers. Can we get the complex coefficients, before squaring? 
The phase might matter in some properties, such as optical matrix 
elements.


I explain in more detail. We can assume some Psi = A|s> + B|p>. 
Using QTL we will get |A|^2 and |B|^2, and we can plot these to 
e.g. get the "fat bands", i.e. the orbital character of the bands. 
But in general A and B are complex numbers, can we output them 
before they are squared?


Best,
Lukasz






On 22/12/2022 18:12, Peter Blaha wrote:

Subject:
Re: [Wien] QTL quantization axis for Y_lm orbitals
From:
Peter Blaha 
Date:
22/12/2022, 18:12
To:
wien@zeus.theochem.tuwien.ac.at

Hi,
In your example with (1. 0. 0.) it means that what is plotted in 
the partial charges (or partial DOS) as pz, points into the 
crystallographic x-axis (I guess it interchanges px and pz). I'm 
not sure if such a rotation would ever be necessary.


In your input file you have (1. 1. 1.), which means that pz will 
point into the 111 direction of the crystal.  This could be a real 
and meaningful choice.


Such lroc make sense to exploit "approximate" symmetries of eg. of 
a distorted (and tilted) octahedron, where you want the z-axis to 
be in the shortest Me-O direction.


> PS: where can I find the "QTL - technical report by P. Novak"? I don't
> see it on WIEN2k website.

This pdf file is in SRC_qtl.

Regards
Peter Blaha

Am 22.12.2022 um 17:52 schrieb pluto via Wien:

Dear All,

I would like to calculate orbital projections for the Y_lm basis 
(spherical harmonics) along some generic quantization axis using 
QTL program.


Below I paste an exanple case.inq input file from the manual 
(page 206). When "loro" is set to 1 one can set a "new axis z".


Is that axis the new quantization axis for the Y_lm orbitals? I 
just want to make sure.


This would mean that if I set the "new axis" to 1. 0. 0., I will 
have the basis of |pz+ipy>, |px>, and |pz-ipy>. It that correct?


Best,
Lukasz

PS: where can I find the "QTL - technical report by P. Novak"? I 
don't see it on WIEN2k website.




-- top of file: case.inq 
-7. 2. Emin Emax
2 number of selected atoms
1 2 0 0 iatom1 qsplit1 symmetrize loro
2 1 2 nL

Re: [Wien] QTL quantization axis for Y_lm orbitals

[pluto via Wien]

calculated only from contributions inside spheres will be incomplete 
(the LAPW-basis is NOT a LCAO-basis set !!!), though when interested in 
localized 3d (4f) electrons it could be a good approximation.


c) Be aware that what you get from qtl are "symmetrized" partial 
charges, i.e. the qtl's are averaged over the equivalent k-points in 
the full BZ. Note that the A_lm(k=100) are in general different from 
A_lm(k=010), even in a tetragonal symmetry, where we usually have only 
k=100 in the mesh, but not k=010.


So you probably have to calculate a full k-mesh and sum externally over 
the equivalent k-points.




Thank you for the quick answer.

I am thinking more of a circular dichroism in photoemission, intuitive 
approximate orbital-resolved description in some simple cases. For 
this one needs the quantization axis (the z-axis) along the incoming 
light (this is possible in QTL, as we discussed in previous emails) 
and the phases of the coefficients (which, it seems, are not 
printed-out by QTL).


I will look into -alm option, thank you for letting me know this 
option. As I understand, lapw2 projects orbitals only according to the 
coordinate system defined by case.struct file. So I would need to 
rotate the coordinate frame to get the new z-axis along the 
experimental light direction (I think might be tedious but quite 
elementary, I think this is what QTL does).


Best,
Lukasz



On 2023-01-16 18:38, Peter Blaha wrote:

Hi,
In lapw2 there is an input option ALM (use   x lapw2 -alm), which
would write the A_lm, B_lm, as well as the radial wf. into a file.

optical matrix elements: They are calculated anyway in optics.

Regards

Am 16.01.2023 um 17:13 schrieb pluto via Wien:

Dear Prof Blaha, dear All,

I think QTL provides squared wave function coefficients, which are 
real numbers. Can we get the complex coefficients, before squaring? 
The phase might matter in some properties, such as optical matrix 
elements.


I explain in more detail. We can assume some Psi = A|s> + B|p>. 
Using QTL we will get |A|^2 and |B|^2, and we can plot these to e.g. 
get the "fat bands", i.e. the orbital character of the bands. But in 
general A and B are complex numbers, can we output them before they 
are squared?


Best,
Lukasz






On 22/12/2022 18:12, Peter Blaha wrote:

Subject:
Re: [Wien] QTL quantization axis for Y_lm orbitals
From:
Peter Blaha 
Date:
22/12/2022, 18:12
To:
wien@zeus.theochem.tuwien.ac.at

Hi,
In your example with (1. 0. 0.) it means that what is plotted in 
the partial charges (or partial DOS) as pz, points into the 
crystallographic x-axis (I guess it interchanges px and pz). I'm 
not sure if such a rotation would ever be necessary.


In your input file you have (1. 1. 1.), which means that pz will 
point into the 111 direction of the crystal.  This could be a real 
and meaningful choice.


Such lroc make sense to exploit "approximate" symmetries of eg. of 
a distorted (and tilted) octahedron, where you want the z-axis to 
be in the shortest Me-O direction.


> PS: where can I find the "QTL - technical report by P. Novak"? I don't
> see it on WIEN2k website.

This pdf file is in SRC_qtl.

Regards
Peter Blaha

Am 22.12.2022 um 17:52 schrieb pluto via Wien:

Dear All,

I would like to calculate orbital projections for the Y_lm basis 
(spherical harmonics) along some generic quantization axis using 
QTL program.


Below I paste an exanple case.inq input file from the manual (page 
206). When "loro" is set to 1 one can set a "new axis z".


Is that axis the new quantization axis for the Y_lm orbitals? I 
just want to make sure.


This would mean that if I set the "new axis" to 1. 0. 0., I will 
have the basis of |pz+ipy>, |px>, and |pz-ipy>. It that correct?


Best,
Lukasz

PS: where can I find the "QTL - technical report by P. Novak"? I 
don't see it on WIEN2k website.




-- top of file: case.inq 
-7. 2. Emin Emax
2 number of selected atoms
1 2 0 0 iatom1 qsplit1 symmetrize loro
2 1 2 nL1 p d
3 3 1 1 iatom2 qsplit2 symmetrize loro
4 0 1 2 3 nL2 s p d f
1. 1. 1. new axis z
--- bottom of file 

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Re: [Wien] QTL quantization axis for Y_lm orbitals

[Peter Blaha]

a) Yes it is possible to use a "different" local rotation matrix (AFTER 
the SCF cycle, and just for the analysis). This way you get the A_lm,... 
in this frame.


b) Be aware, that this works only inside spheres, so matrix elements 
calculated only from contributions inside spheres will be incomplete 
(the LAPW-basis is NOT a LCAO-basis set !!!), though when interested in 
localized 3d (4f) electrons it could be a good approximation.


c) Be aware that what you get from qtl are "symmetrized" partial 
charges, i.e. the qtl's are averaged over the equivalent k-points in the 
full BZ. Note that the A_lm(k=100) are in general different from 
A_lm(k=010), even in a tetragonal symmetry, where we usually have only 
k=100 in the mesh, but not k=010.


So you probably have to calculate a full k-mesh and sum externally over 
the equivalent k-points.




Thank you for the quick answer.

I am thinking more of a circular dichroism in photoemission, intuitive 
approximate orbital-resolved description in some simple cases. For 
this one needs the quantization axis (the z-axis) along the incoming 
light (this is possible in QTL, as we discussed in previous emails) 
and the phases of the coefficients (which, it seems, are not 
printed-out by QTL).


I will look into -alm option, thank you for letting me know this 
option. As I understand, lapw2 projects orbitals only according to the 
coordinate system defined by case.struct file. So I would need to 
rotate the coordinate frame to get the new z-axis along the 
experimental light direction (I think might be tedious but quite 
elementary, I think this is what QTL does).


Best,
Lukasz



On 2023-01-16 18:38, Peter Blaha wrote:

Hi,
In lapw2 there is an input option ALM (use   x lapw2 -alm), which
would write the A_lm, B_lm, as well as the radial wf. into a file.

optical matrix elements: They are calculated anyway in optics.

Regards

Am 16.01.2023 um 17:13 schrieb pluto via Wien:

Dear Prof Blaha, dear All,

I think QTL provides squared wave function coefficients, which are 
real numbers. Can we get the complex coefficients, before squaring? 
The phase might matter in some properties, such as optical matrix 
elements.


I explain in more detail. We can assume some Psi = A|s> + B|p>. 
Using QTL we will get |A|^2 and |B|^2, and we can plot these to e.g. 
get the "fat bands", i.e. the orbital character of the bands. But in 
general A and B are complex numbers, can we output them before they 
are squared?


Best,
Lukasz






On 22/12/2022 18:12, Peter Blaha wrote:

Subject:
Re: [Wien] QTL quantization axis for Y_lm orbitals
From:
Peter Blaha 
Date:
22/12/2022, 18:12
To:
wien@zeus.theochem.tuwien.ac.at

Hi,
In your example with (1. 0. 0.) it means that what is plotted in 
the partial charges (or partial DOS) as pz, points into the 
crystallographic x-axis (I guess it interchanges px and pz). I'm 
not sure if such a rotation would ever be necessary.


In your input file you have (1. 1. 1.), which means that pz will 
point into the 111 direction of the crystal.  This could be a real 
and meaningful choice.


Such lroc make sense to exploit "approximate" symmetries of eg. of 
a distorted (and tilted) octahedron, where you want the z-axis to 
be in the shortest Me-O direction.


> PS: where can I find the "QTL - technical report by P. Novak"? I 
don't

> see it on WIEN2k website.

This pdf file is in SRC_qtl.

Regards
Peter Blaha

Am 22.12.2022 um 17:52 schrieb pluto via Wien:

Dear All,

I would like to calculate orbital projections for the Y_lm basis 
(spherical harmonics) along some generic quantization axis using 
QTL program.


Below I paste an exanple case.inq input file from the manual (page 
206). When "loro" is set to 1 one can set a "new axis z".


Is that axis the new quantization axis for the Y_lm orbitals? I 
just want to make sure.


This would mean that if I set the "new axis" to 1. 0. 0., I will 
have the basis of |pz+ipy>, |px>, and |pz-ipy>. It that correct?


Best,
Lukasz

PS: where can I find the "QTL - technical report by P. Novak"? I 
don't see it on WIEN2k website.




-- top of file: case.inq 
-7. 2. Emin Emax
2 number of selected atoms
1 2 0 0 iatom1 qsplit1 symmetrize loro
2 1 2 nL1 p d
3 3 1 1 iatom2 qsplit2 symmetrize loro
4 0 1 2 3 nL2 s p d f
1. 1. 1. new axis z
--- bottom of file 
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at: 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html 



--
-- 


Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-

Re: [Wien] QTL quantization axis for Y_lm orbitals

[pluto via Wien]

Dear Prof. Blaha,

Thank you for the quick answer.

I am thinking more of a circular dichroism in photoemission, intuitive 
approximate orbital-resolved description in some simple cases. For this 
one needs the quantization axis (the z-axis) along the incoming light 
(this is possible in QTL, as we discussed in previous emails) and the 
phases of the coefficients (which, it seems, are not printed-out by 
QTL).


I will look into -alm option, thank you for letting me know this option. 
As I understand, lapw2 projects orbitals only according to the 
coordinate system defined by case.struct file. So I would need to rotate 
the coordinate frame to get the new z-axis along the experimental light 
direction (I think might be tedious but quite elementary, I think this 
is what QTL does).


Best,
Lukasz



On 2023-01-16 18:38, Peter Blaha wrote:

Hi,
In lapw2 there is an input option ALM (use   x lapw2 -alm), which
would write the A_lm, B_lm, as well as the radial wf. into a file.

optical matrix elements: They are calculated anyway in optics.

Regards

Am 16.01.2023 um 17:13 schrieb pluto via Wien:

Dear Prof Blaha, dear All,

I think QTL provides squared wave function coefficients, which are 
real numbers. Can we get the complex coefficients, before squaring? 
The phase might matter in some properties, such as optical matrix 
elements.


I explain in more detail. We can assume some Psi = A|s> + B|p>. Using 
QTL we will get |A|^2 and |B|^2, and we can plot these to e.g. get the 
"fat bands", i.e. the orbital character of the bands. But in general A 
and B are complex numbers, can we output them before they are squared?


Best,
Lukasz






On 22/12/2022 18:12, Peter Blaha wrote:

Subject:
Re: [Wien] QTL quantization axis for Y_lm orbitals
From:
Peter Blaha 
Date:
22/12/2022, 18:12
To:
wien@zeus.theochem.tuwien.ac.at

Hi,
In your example with (1. 0. 0.) it means that what is plotted in the 
partial charges (or partial DOS) as pz, points into the 
crystallographic x-axis (I guess it interchanges px and pz). I'm not 
sure if such a rotation would ever be necessary.


In your input file you have (1. 1. 1.), which means that pz will 
point into the 111 direction of the crystal.  This could be a real 
and meaningful choice.


Such lroc make sense to exploit "approximate" symmetries of eg. of a 
distorted (and tilted) octahedron, where you want the z-axis to be in 
the shortest Me-O direction.


> PS: where can I find the "QTL - technical report by P. Novak"? I don't
> see it on WIEN2k website.

This pdf file is in SRC_qtl.

Regards
Peter Blaha

Am 22.12.2022 um 17:52 schrieb pluto via Wien:

Dear All,

I would like to calculate orbital projections for the Y_lm basis 
(spherical harmonics) along some generic quantization axis using QTL 
program.


Below I paste an exanple case.inq input file from the manual (page 
206). When "loro" is set to 1 one can set a "new axis z".


Is that axis the new quantization axis for the Y_lm orbitals? I just 
want to make sure.


This would mean that if I set the "new axis" to 1. 0. 0., I will 
have the basis of |pz+ipy>, |px>, and |pz-ipy>. It that correct?


Best,
Lukasz

PS: where can I find the "QTL - technical report by P. Novak"? I 
don't see it on WIEN2k website.




-- top of file: case.inq 
-7. 2. Emin Emax
2 number of selected atoms
1 2 0 0 iatom1 qsplit1 symmetrize loro
2 1 2 nL1 p d
3 3 1 1 iatom2 qsplit2 symmetrize loro
4 0 1 2 3 nL2 s p d f
1. 1. 1. new axis z
--- bottom of file 
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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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Re: [Wien] QTL quantization axis for Y_lm orbitals

[Peter Blaha]

Hi,
In lapw2 there is an input option ALM (use   x lapw2 -alm), which would 
write the A_lm, B_lm, as well as the radial wf. into a file.


optical matrix elements: They are calculated anyway in optics.

Regards

Am 16.01.2023 um 17:13 schrieb pluto via Wien:

Dear Prof Blaha, dear All,

I think QTL provides squared wave function coefficients, which are real 
numbers. Can we get the complex coefficients, before squaring? The phase 
might matter in some properties, such as optical matrix elements.


I explain in more detail. We can assume some Psi = A|s> + B|p>. Using 
QTL we will get |A|^2 and |B|^2, and we can plot these to e.g. get the 
"fat bands", i.e. the orbital character of the bands. But in general A 
and B are complex numbers, can we output them before they are squared?


Best,
Lukasz






On 22/12/2022 18:12, Peter Blaha wrote:

Subject:
Re: [Wien] QTL quantization axis for Y_lm orbitals
From:
Peter Blaha 
Date:
22/12/2022, 18:12
To:
wien@zeus.theochem.tuwien.ac.at

Hi,
In your example with (1. 0. 0.) it means that what is plotted in the 
partial charges (or partial DOS) as pz, points into the 
crystallographic x-axis (I guess it interchanges px and pz). I'm not 
sure if such a rotation would ever be necessary.


In your input file you have (1. 1. 1.), which means that pz will point 
into the 111 direction of the crystal.  This could be a real and 
meaningful choice.


Such lroc make sense to exploit "approximate" symmetries of eg. of a 
distorted (and tilted) octahedron, where you want the z-axis to be in 
the shortest Me-O direction.


> PS: where can I find the "QTL - technical report by P. Novak"? I don't
> see it on WIEN2k website.

This pdf file is in SRC_qtl.

Regards
Peter Blaha

Am 22.12.2022 um 17:52 schrieb pluto via Wien:

Dear All,

I would like to calculate orbital projections for the Y_lm basis 
(spherical harmonics) along some generic quantization axis using QTL 
program.


Below I paste an exanple case.inq input file from the manual (page 
206). When "loro" is set to 1 one can set a "new axis z".


Is that axis the new quantization axis for the Y_lm orbitals? I just 
want to make sure.


This would mean that if I set the "new axis" to 1. 0. 0., I will have 
the basis of |pz+ipy>, |px>, and |pz-ipy>. It that correct?


Best,
Lukasz

PS: where can I find the "QTL - technical report by P. Novak"? I 
don't see it on WIEN2k website.




-- top of file: case.inq 
-7. 2. Emin Emax
2 number of selected atoms
1 2 0 0 iatom1 qsplit1 symmetrize loro
2 1 2 nL1 p d
3 3 1 1 iatom2 qsplit2 symmetrize loro
4 0 1 2 3 nL2 s p d f
1. 1. 1. new axis z
--- bottom of file 
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Re: [Wien] QTL quantization axis for Y_lm orbitals

[pluto via Wien]

Dear Prof Blaha, dear All,

I think QTL provides squared wave function coefficients, which are real 
numbers. Can we get the complex coefficients, before squaring? The phase 
might matter in some properties, such as optical matrix elements.


I explain in more detail. We can assume some Psi = A|s> + B|p>. Using 
QTL we will get |A|^2 and |B|^2, and we can plot these to e.g. get the 
"fat bands", i.e. the orbital character of the bands. But in general A 
and B are complex numbers, can we output them before they are squared?


Best,
Lukasz






On 22/12/2022 18:12, Peter Blaha wrote:

Subject:
Re: [Wien] QTL quantization axis for Y_lm orbitals
From:
Peter Blaha 
Date:
22/12/2022, 18:12
To:
wien@zeus.theochem.tuwien.ac.at

Hi,
In your example with (1. 0. 0.) it means that what is plotted in the 
partial charges (or partial DOS) as pz, points into the 
crystallographic x-axis (I guess it interchanges px and pz). I'm not 
sure if such a rotation would ever be necessary.


In your input file you have (1. 1. 1.), which means that pz will point 
into the 111 direction of the crystal.  This could be a real and 
meaningful choice.


Such lroc make sense to exploit "approximate" symmetries of eg. of a 
distorted (and tilted) octahedron, where you want the z-axis to be in 
the shortest Me-O direction.


> PS: where can I find the "QTL - technical report by P. Novak"? I don't
> see it on WIEN2k website.

This pdf file is in SRC_qtl.

Regards
Peter Blaha

Am 22.12.2022 um 17:52 schrieb pluto via Wien:

Dear All,

I would like to calculate orbital projections for the Y_lm basis 
(spherical harmonics) along some generic quantization axis using QTL 
program.


Below I paste an exanple case.inq input file from the manual (page 
206). When "loro" is set to 1 one can set a "new axis z".


Is that axis the new quantization axis for the Y_lm orbitals? I just 
want to make sure.


This would mean that if I set the "new axis" to 1. 0. 0., I will have 
the basis of |pz+ipy>, |px>, and |pz-ipy>. It that correct?


Best,
Lukasz

PS: where can I find the "QTL - technical report by P. Novak"? I don't 
see it on WIEN2k website.




-- top of file: case.inq 
-7. 2. Emin Emax
2 number of selected atoms
1 2 0 0 iatom1 qsplit1 symmetrize loro
2 1 2 nL1 p d
3 3 1 1 iatom2 qsplit2 symmetrize loro
4 0 1 2 3 nL2 s p d f
1. 1. 1. new axis z
--- bottom of file 
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Re: [Wien] QTL quantization axis for Y_lm orbitals

[Peter Blaha]

Hi,
In your example with (1. 0. 0.) it means that what is plotted in the 
partial charges (or partial DOS) as pz, points into the crystallographic 
x-axis (I guess it interchanges px and pz). I'm not sure if such a 
rotation would ever be necessary.


In your input file you have (1. 1. 1.), which means that pz will point 
into the 111 direction of the crystal.  This could be a real and 
meaningful choice.


Such lroc make sense to exploit "approximate" symmetries of eg. of a 
distorted (and tilted) octahedron, where you want the z-axis to be in 
the shortest Me-O direction.


> PS: where can I find the "QTL - technical report by P. Novak"? I don't
> see it on WIEN2k website.

This pdf file is in SRC_qtl.

Regards
Peter Blaha

Am 22.12.2022 um 17:52 schrieb pluto via Wien:

Dear All,

I would like to calculate orbital projections for the Y_lm basis 
(spherical harmonics) along some generic quantization axis using QTL 
program.


Below I paste an exanple case.inq input file from the manual (page 206). 
When "loro" is set to 1 one can set a "new axis z".


Is that axis the new quantization axis for the Y_lm orbitals? I just 
want to make sure.


This would mean that if I set the "new axis" to 1. 0. 0., I will have 
the basis of |pz+ipy>, |px>, and |pz-ipy>. It that correct?


Best,
Lukasz

PS: where can I find the "QTL - technical report by P. Novak"? I don't 
see it on WIEN2k website.




-- top of file: case.inq 
-7. 2. Emin Emax
2 number of selected atoms
1 2 0 0 iatom1 qsplit1 symmetrize loro
2 1 2 nL1 p d
3 3 1 1 iatom2 qsplit2 symmetrize loro
4 0 1 2 3 nL2 s p d f
1. 1. 1. new axis z
--- bottom of file 
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Phone: +43-1-58801-165300
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Re: [Wien] qtl-cfp

[Tran, Fabien]

For some very brief explanations:
https://en.wikipedia.org/wiki/Term_symbol
https://pubs.acs.org/doi/abs/10.1021/ed075p1339


From: Wien  on behalf of Fecher, 
Gerhard 
Sent: Saturday, January 1, 2022 5:20 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] qtl-cfp

You still do not distinguish between single particle orbital angular momentum l 
(lower case) and many particle orbital angular momentum L (upper case).
You have to understand first the difference.
I suggest that you read and understand the textbook "The Theory of Atomic 
Structure and Spectra" by Robert D. Cowan or something that is similar 
comprehensive.


Happy New Year
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von reyhaneh 
ebrahimi [reyhanehebrahim...@gmail.com]
Gesendet: Freitag, 31. Dezember 2021 21:29
An: A Mailing list for WIEN2k users
Betreff: [Wien] qtl-cfp

Dear all Wien2k users,
 I used the "qtl" program (considering Qsplit=0 and Qsplit=1) for GdAl2 
compound to plot the density of states of f5/2 and f7/2 electrons in the 4f 
orbital of Gd ions in this compound. I considered spin-polarization and 
spin-orbit coupling and executed my calculation using PBE+U (U=5eV).
Due to the electronic configuration of Gd3 ions ([Xe] 4f7 5d1 6s2 ), we know 
that this compound is a typical pure spin system. In the other words, according 
to the Hund’s rules it has only the spin magnetic moment S = 7/2 (orbital 
moment L = 0). Therefore, about this matter that J=L+s & L-s, J should be 
equals to 7/2 in this compound. About the crystal field theory, we expected 
that it can not be seen the splitting of f5/2 and f7/2 in the density of states 
in the 4f orbital of Gd ions, as can be seen in this link: "  
https://www.mediafire.com/view/vklrkmb4cc2c5c7/crystal.jpeg/file  ". But when 
we used the "qtl" program, for Qsplit=0, we have DOSs for both f5/2 and f7/2, 
as can be seen from this link:  " 
https://www.mediafire.com/view/94j0289p08sz69c/qtl.jpg/file ". Would you please 
help me to know why the splitting of f5/2 and f7/2 electrons in the 4f orbital 
of Gd ions  in my graph accoured ?

Also when we used Qsplit=1, this program produce DOSs  for (l, ml) with l=3, as 
can be seen from this link: " 
https://www.mediafire.com/view/b6yja78pohfjn39/l%252Cml.jpg/file " While about 
the electronic configuration of Gd3+,  L should be equal to Zero not 3. Would 
you please, help me to know the difference between L which is considered in 
"qtl" program and L which is computed using Hund's rules and considered in the 
cfp program ?

Thank you very much
Sincerely yours
Reyhaneh
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Re: [Wien] qtl-cfp

[Fecher, Gerhard]

You still do not distinguish between single particle orbital angular momentum l 
(lower case) and many particle orbital angular momentum L (upper case).
You have to understand first the difference.
I suggest that you read and understand the textbook "The Theory of Atomic 
Structure and Spectra" by Robert D. Cowan or something that is similar 
comprehensive.


Happy New Year
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von reyhaneh 
ebrahimi [reyhanehebrahim...@gmail.com]
Gesendet: Freitag, 31. Dezember 2021 21:29
An: A Mailing list for WIEN2k users
Betreff: [Wien] qtl-cfp

Dear all Wien2k users,
 I used the "qtl" program (considering Qsplit=0 and Qsplit=1) for GdAl2 
compound to plot the density of states of f5/2 and f7/2 electrons in the 4f 
orbital of Gd ions in this compound. I considered spin-polarization and 
spin-orbit coupling and executed my calculation using PBE+U (U=5eV).
Due to the electronic configuration of Gd3 ions ([Xe] 4f7 5d1 6s2 ), we know 
that this compound is a typical pure spin system. In the other words, according 
to the Hund’s rules it has only the spin magnetic moment S = 7/2 (orbital 
moment L = 0). Therefore, about this matter that J=L+s & L-s, J should be 
equals to 7/2 in this compound. About the crystal field theory, we expected 
that it can not be seen the splitting of f5/2 and f7/2 in the density of states 
in the 4f orbital of Gd ions, as can be seen in this link: "  
https://www.mediafire.com/view/vklrkmb4cc2c5c7/crystal.jpeg/file  ". But when 
we used the "qtl" program, for Qsplit=0, we have DOSs for both f5/2 and f7/2, 
as can be seen from this link:  " 
https://www.mediafire.com/view/94j0289p08sz69c/qtl.jpg/file ". Would you please 
help me to know why the splitting of f5/2 and f7/2 electrons in the 4f orbital 
of Gd ions  in my graph accoured ?

Also when we used Qsplit=1, this program produce DOSs  for (l, ml) with l=3, as 
can be seen from this link: " 
https://www.mediafire.com/view/b6yja78pohfjn39/l%252Cml.jpg/file " While about 
the electronic configuration of Gd3+,  L should be equal to Zero not 3. Would 
you please, help me to know the difference between L which is considered in 
"qtl" program and L which is computed using Hund's rules and considered in the 
cfp program ?

Thank you very much
Sincerely yours
Reyhaneh
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Re: [Wien] QTL error TELNES

[David Holec]

Dear Phillipe,

I had recently very similar issues and following hint from Pavel Ondračka
helped me:

“Looks like a bug. I see something similar on the mailing list. Please
apply all patches from github.com/gsabo/WIEN2k-Patches from the 21.1
directory and let me know if that helps.”

Maybe it will help you, too.
David

On Wed 15. Dec 2021 at 16:14, Peter Blaha 
wrote:

> Please look intoqtl.def   in your folder
>
> What does it say for unit 10 ? In particular is there an "OLD" or
> "UNKNOWN" tag ? (It should be unknown).
>
> Regards
>
> Am 15.12.2021 um 16:05 schrieb Philippe JONNARD:
> > Hello,
> >
> > I am running WIEN version 21.1 on a machine of type server Intel
> > x86_64 with operating system SUSE Linux Enterprise Server 12 SP3,
> > fortran compiler Intel 18.2 and math libraries Intel MKL 18.2. I am
> > using w2web to perform my calculations.
> >
> > I am trying to calculte EELS spectra. I start with INNES but each time
> > I obtain the following error once I have clicked on the button "x -qtl
> > telnes":
> >
> >  'QTL' - can't open unit: 10
> >  'QTL' -filename: case.vectordn
> >  'QTL' -  status: unknown  form: unformatted
> >
> > I have verified that the case.vectordn file is not present in my case
> > folder. I have found a discussion on the mailing list where the same
> > error message is discussed but the problem seemed to come from some
> > parallel vectors, which I do not know what they are.
> >
> > Thnak you for your help,
> >
> > P. Jonnard
> >
> > ___
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>
> --
> ---
> Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-158801165300
> Email: peter.bl...@tuwien.ac.at
> WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
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>
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---
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Department of Materials Science
Montanuniversität Leoben



Franz-Josef-Strasse 18, A-8700 Leoben, Austria
tel. +43-(0)3842-4024211
fax. +43-(0)3842-4024202
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Re: [Wien] QTL error TELNES

[Peter Blaha]

Please look into    qtl.def   in your folder

What does it say for unit 10 ? In particular is there an "OLD" or 
"UNKNOWN" tag ? (It should be unknown).


Regards

Am 15.12.2021 um 16:05 schrieb Philippe JONNARD:

Hello,

I am running WIEN version 21.1 on a machine of type server Intel 
x86_64 with operating system SUSE Linux Enterprise Server 12 SP3, 
fortran compiler Intel 18.2 and math libraries Intel MKL 18.2. I am 
using w2web to perform my calculations.


I am trying to calculte EELS spectra. I start with INNES but each time 
I obtain the following error once I have clicked on the button "x -qtl 
telnes":


 'QTL' - can't open unit: 10
 'QTL' -    filename: case.vectordn
 'QTL' -  status: unknown  form: unformatted

I have verified that the case.vectordn file is not present in my case 
folder. I have found a discussion on the mailing list where the same 
error message is discussed but the problem seemed to come from some 
parallel vectors, which I do not know what they are.


Thnak you for your help,

P. Jonnard

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Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
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Re: [Wien] qtl

[reyhaneh ebrahimi]

Dear Prof. Blaha and Prof. Gerhard

Thank you very much for your prompt reply to my email.

>And of course there must be a spin-orbit splitting into 5/2 and 7/2
Would you please help me to knowing that why this should be happened in the
Gd atoms of GdAl2 compound?
I explain my problem again briefly. About crystal field theory we expected
that there is no splitting in Gd atoms in its ground state, as can be seen
in this link: "
*https://www.mediafire.com/view/vklrkmb4cc2c5c7/crystal.jpeg/file
*  "
But as mentioned in my first E-mail when I plot the DOS using "qtl"
program, we see the splitting in f orbital of Gd in GdAl2 compound as can
be seen from this link : "
*https://www.mediafire.com/view/94j0289p08sz69c/qtl.jpg/file
*  " .

>look at your core eigenvalues for l=1 or 2
Would you please explain me more about this sentence? I found the core
states of my compound for this purpose and saw the eigenvalues in this
file. I attached this file in the "
*https://www.mediafire.com/file/7xvyyk2z6icauxr/core.txt/file
* " link. But
unfortunately I do not know how can I use from this file to solving or
better understanding  the answer of my problem.

>but they should be completely occupied for one spin and thus the total L
is zero.
Would you please help me to know why this should be happened, I mean why
they should be completely occupied for one spin?

Thank you very much in advance
Sincerely yours,
Reyhaneh

On Sat, Nov 27, 2021 at 2:34 AM Peter Blaha 
wrote:

> And of course there must be a spin-orbit splitting into 5/2 and 7/2
> (look at your core eigenvalues for l=1 or 2), but they should be
> completely occupied for one spin and thus the total L is zero.
>
> Am 27.11.2021 um 09:47 schrieb Fecher, Gerhard:
> > when talking about the orbital momentum, you missed the difference
> between capital L and lower case l
> > If you would not find f-electrons (l=3) in Gd, then something would be
> completely wrong
> >
> > Ciao
> > Gerhard
> >
> > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> > "I think the problem, to be quite honest with you,
> > is that you have never actually known what the question is."
> >
> > 
> > Dr. Gerhard H. Fecher
> > Institut of Physics
> > Johannes Gutenberg - University
> > 55099 Mainz
> > 
> > Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von
> reyhaneh ebrahimi [reyhanehebrahim...@gmail.com]
> > Gesendet: Freitag, 26. November 2021 23:51
> > An: A Mailing list for WIEN2k users
> > Betreff: [Wien] qtl
> >
> > Dear all Wien2k users,
> >   I used the "qtl" program (considering Qsplit=0 and Qsplit=1) for GdAl2
> compound to plot the contribution of f5/2 and f7/2 in the 4f orbital of Gd
> ions in this compound. I considered spin-polarization and spin-orbit
> coupling in my calculation and executed my calculation using PBE+U.
> > Due to the electronic configuration of Gd3 ions ([Xe] 4f7 5d1 6s2 ), we
> know that this compound is a typical pure spin system. In other words
> according to the Hund’s rules it has spin magnetic moment S = 7/2 and
> orbital moment L = 0. Therefore, about this matter that J=L+s & L-s, J
> should be equals to 7/2 in this compound  and  we expected that it can not
> be seen the splitting of f5/2 and f7/2 in this compound. But when we used
> the "qtl" program, for Qsplit=0 we have DOSs for both f5/2 and f7/2, as can
> be seen from this link:  "
> https://www.mediafire.com/view/94j0289p08sz69c/qtl.jpg/file "
> > Also when we used Qsplit=1, this program produce DOSs  for (l, ml) with
> l=3, as can be seen from this link: "
> https://www.mediafire.com/view/b6yja78pohfjn39/l%252Cml.jpg/file " I
> don't know why this is happened? While about the electronic configuration
> of Gd3+,  L should be equal to Zero not 3. Would you please, help me to
> know the difference between L which is considered in "qtl" program and L
> which is computed using Hund's rules for atoms?
> > Thank you very much
> > Sincerely yours
> > Reyhaneh
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
>
> --
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -
> ___
> Wien mailing list
> 

Re: [Wien] qtl

[Peter Blaha]

And of course there must be a spin-orbit splitting into 5/2 and 7/2 
(look at your core eigenvalues for l=1 or 2), but they should be 
completely occupied for one spin and thus the total L is zero.


Am 27.11.2021 um 09:47 schrieb Fecher, Gerhard:

when talking about the orbital momentum, you missed the difference between 
capital L and lower case l
If you would not find f-electrons (l=3) in Gd, then something would be 
completely wrong

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von reyhaneh 
ebrahimi [reyhanehebrahim...@gmail.com]
Gesendet: Freitag, 26. November 2021 23:51
An: A Mailing list for WIEN2k users
Betreff: [Wien] qtl

Dear all Wien2k users,
  I used the "qtl" program (considering Qsplit=0 and Qsplit=1) for GdAl2 
compound to plot the contribution of f5/2 and f7/2 in the 4f orbital of Gd ions in this 
compound. I considered spin-polarization and spin-orbit coupling in my calculation and 
executed my calculation using PBE+U.
Due to the electronic configuration of Gd3 ions ([Xe] 4f7 5d1 6s2 ), we know that this compound is a 
typical pure spin system. In other words according to the Hund’s rules it has spin magnetic moment S = 
7/2 and orbital moment L = 0. Therefore, about this matter that J=L+s & L-s, J should be equals to 
7/2 in this compound  and  we expected that it can not be seen the splitting of f5/2 and f7/2 in this 
compound. But when we used the "qtl" program, for Qsplit=0 we have DOSs for both f5/2 and 
f7/2, as can be seen from this link:  " 
https://www.mediafire.com/view/94j0289p08sz69c/qtl.jpg/file "
Also when we used Qsplit=1, this program produce DOSs  for (l, ml) with l=3, as can be seen from 
this link: " https://www.mediafire.com/view/b6yja78pohfjn39/l%252Cml.jpg/file " I don't 
know why this is happened? While about the electronic configuration of Gd3+,  L should be equal to 
Zero not 3. Would you please, help me to know the difference between L which is considered in 
"qtl" program and L which is computed using Hund's rules for atoms?
Thank you very much
Sincerely yours
Reyhaneh
___
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html



--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-
___
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Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] qtl

[Fecher, Gerhard]

when talking about the orbital momentum, you missed the difference between 
capital L and lower case l
If you would not find f-electrons (l=3) in Gd, then something would be 
completely wrong

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von reyhaneh 
ebrahimi [reyhanehebrahim...@gmail.com]
Gesendet: Freitag, 26. November 2021 23:51
An: A Mailing list for WIEN2k users
Betreff: [Wien] qtl

Dear all Wien2k users,
 I used the "qtl" program (considering Qsplit=0 and Qsplit=1) for GdAl2 
compound to plot the contribution of f5/2 and f7/2 in the 4f orbital of Gd ions 
in this compound. I considered spin-polarization and spin-orbit coupling in my 
calculation and executed my calculation using PBE+U.
Due to the electronic configuration of Gd3 ions ([Xe] 4f7 5d1 6s2 ), we know 
that this compound is a typical pure spin system. In other words according to 
the Hund’s rules it has spin magnetic moment S = 7/2 and orbital moment L = 0. 
Therefore, about this matter that J=L+s & L-s, J should be equals to 7/2 in 
this compound  and  we expected that it can not be seen the splitting of f5/2 
and f7/2 in this compound. But when we used the "qtl" program, for Qsplit=0 we 
have DOSs for both f5/2 and f7/2, as can be seen from this link:  " 
https://www.mediafire.com/view/94j0289p08sz69c/qtl.jpg/file "
Also when we used Qsplit=1, this program produce DOSs  for (l, ml) with l=3, as 
can be seen from this link: " 
https://www.mediafire.com/view/b6yja78pohfjn39/l%252Cml.jpg/file " I don't know 
why this is happened? While about the electronic configuration of Gd3+,  L 
should be equal to Zero not 3. Would you please, help me to know the difference 
between L which is considered in "qtl" program and L which is computed using 
Hund's rules for atoms?
Thank you very much
Sincerely yours
Reyhaneh
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] qtl: error reading parallel vectors

[Peter Blaha]

qtlpara is not ready to use parallel vectors from scratch directories on 
different nodes, but so far requires that all vector files are 
accessible directly.


Both,   x lapw2 -p -qtl and also   x qtl -p   run actually in single 
mode, the -p directs them to read the .processes files and to use all 
the parallel vectors (case.vector_1 .._2, ...).


When using a local SCRATCH directory, the vectors are stored there and 
ONLY ACCESSIBLE on the corresponding node. Thus it works if using a 
single node (all parallel vector files are accessible on that node), but 
does not when using 2 or more nodes.


lapw2para can overcome this limitation, since it has a line with 
vec2old_lapw, which uses scp to copy all vector files from the different 
nodes to the local machine:


qtl:
echo "calculating QTL's from parallel vectors"
vec2old_lapw -p -local $so -$updn  # <---
$exe $def.def $maxproc

in qtlpara, this line is missing.

echo "calculating QTL's from parallel vectors"
$exe $def.def $maxproc


Please insert the vec2old_lapw line into qtlpara just before the $exe line.

Am 24.10.2020 um 22:30 schrieb Christian Søndergaard Pedersen:

Hello Gavin


Thanks for your reply, and apologies for my tardiness.


[1] All my calculations are run in MPI-parallel on our HPC cluster. I 
cannot execute any 'x lapw[0,1,2] -p' command in the terminal (on the 
cluster login node); this results in 'pbsssh: command not found'. 
However, submitting via the SLURM workload manager works fine. In all my 
submit scripts, I specify 'setenv SCRATCH /scratch/$USER', which is the 
proper location of scratch storage on our HPC cluster.



[2] Without having tried your example for diamond, I can report that 
'run_lapw -p' followed by 'x qtl -p -telnes' works without problems for 
a single cell of Vanadium dioxide. However, for other systems I get the 
error I specified. The other systems (1) are larger, and (2) use two 
CPU's instead of a single CPU (.machines file are modified suitably).


Checking the qtl.def file for the calculation that _did_ work, I can see 
that the line specifying '/scratch/chrsop/VO2.vectordn' is _also_ 
present here, so this is not to blame. This leaves me baffled as to what 
the error can be - as far as I can tell, I am trying to perform the 
exact same calculation for different systems. I thought maybe 
insufficient scratch storage could be to blame, but this would most 
likely show up in the 'run_lapw' cycles (I believe).



[3] I am posting here the difference between qtlpara and lapw2para:

$ grep "single" $WIENROOT/qtlpara_lapw
     testinput .processes single
     $ grep "single" $WIENROOT/lapw2para_lapw
     testinput .processes single
     single:
     echo "running in single mode"

... if this is wrong, I kindly request advice on how to fix it, so I can 
pass it on to our software maintenance guy. If there's anything else I 
can try please let me know.


Best regards
Christian



*Fra:* Wien  på vegne af Gavin 
Abo 

*Sendt:* 21. oktober 2020 07:02:01
*Til:* wien@zeus.theochem.tuwien.ac.at
*Emne:* Re: [Wien] qtl: error reading parallel vectors

I'm not sure about the physics of the following WIEN2k 19.2 parallel 
calculation (with all patches at [1] applied), but mechanically the "x 
qtl -p -telnes" seems to have run without error.



I typically have SCRATCH in my .bashrc set to "./" but used another 
location "/home/username/wiendata/scratch" as seen below.  Does a simple 
k-point parallel calculation like the one below work on your system?  I 
haven't tried mpi parallel yet.  On the other hand, I have noticed a 
possible issue that if one forgets to setup a .machines file and tries 
to run a parallel calculation that qtlpara_lapw seems to fail switching 
over to the serial calculation mode as shown under [2] below.  If one 
compares for example lapw2para_lapw and qtlpara_lapw, as illustrated by 
[3] below, the qtlpara_lapw may be missing some additional code that 
could be needed to get that to work.



username@computername:~/wiendata/diamond$ grep SCRATCH ~/.bashrc
export SCRATCH=/home/username/wiendata/scratch
username@computername:~/wiendata/diamond$ ls
diamond.struct
username@computername:~/wiendata/diamond$ init_lapw -b
...
   init_lapw finished ok
username@computername:~/wiendata/diamond$ cat .machines
1:localhost
1:localhost
granularity:1
extrafine:1
username@computername:~/wiendata/diamond$ run_lapw -p
...
in cycle 11    ETEST: .000145755000   CTEST: .0033029
hup: Command not found.
STOP  LAPW0 END
STOP  LAPW1 END
STOP  LAPW1 END
STOP LAPW2 - FERMI; weights written
STOP  LAPW2 END
STOP  LAPW2 END
STOP  SUMPARA END
STOP  CORE  END
STOP  MIXER END
ec cc and fc_conv 1 1 1

 >   stop
username@computername:~/wiendata/diamond$ cp 
$WIENROOT/SRC_templates/case.innes diamond.innes

username@computername:~/wiendata/diamond$

Re: [Wien] qtl: error reading parallel vectors

[Laurence Marks]

I think you are doing something wrong in your job submission. I suggest
that you talk to your sysadmin, as there are too many ways for your
calculations to have gone wrong. It may take weeks or more of people on the
list guessing.

It should be possible to assign nodes interactively and have them available
in .machines. Your response that the simple commands fail with "pbsssh:
command not found" is very odd. The command "x lapw0 -p" is a very basic
one, and if this fails for multiple cores something is very wrong.

---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Sat, Oct 24, 2020, 15:30 Christian Søndergaard Pedersen 
wrote:

> Hello Gavin
>
>
> Thanks for your reply, and apologies for my tardiness.
>
>
> [1] All my calculations are run in MPI-parallel on our HPC cluster. I
> cannot execute any 'x lapw[0,1,2] -p' command in the terminal (on the
> cluster login node); this results in 'pbsssh: command not found'. However,
> submitting via the SLURM workload manager works fine. In all my submit
> scripts, I specify 'setenv SCRATCH /scratch/$USER', which is the proper
> location of scratch storage on our HPC cluster.
>
>
> [2] Without having tried your example for diamond, I can report that
> 'run_lapw -p' followed by 'x qtl -p -telnes' works without problems for a
> single cell of Vanadium dioxide. However, for other systems I get the error
> I specified. The other systems (1) are larger, and (2) use two CPU's
> instead of a single CPU (.machines file are modified suitably).
>
> Checking the qtl.def file for the calculation that _did_ work, I can see
> that the line specifying '/scratch/chrsop/VO2.vectordn' is _also_ present
> here, so this is not to blame. This leaves me baffled as to what the error
> can be - as far as I can tell, I am trying to perform the exact same
> calculation for different systems. I thought maybe insufficient scratch
> storage could be to blame, but this would most likely show up in the
> 'run_lapw' cycles (I believe).
>
>
> [3] I am posting here the difference between qtlpara and lapw2para:
>
> $ grep "single" $WIENROOT/qtlpara_lapw
> testinput .processes single
> $ grep "single" $WIENROOT/lapw2para_lapw
> testinput .processes single
> single:
> echo "running in single mode"
>
> ... if this is wrong, I kindly request advice on how to fix it, so I can
> pass it on to our software maintenance guy. If there's anything else I can
> try please let me know.
>
> Best regards
> Christian
>
>
> --
> *Fra:* Wien  på vegne af Gavin
> Abo 
> *Sendt:* 21. oktober 2020 07:02:01
> *Til:* wien@zeus.theochem.tuwien.ac.at
> *Emne:* Re: [Wien] qtl: error reading parallel vectors
>
>
> I'm not sure about the physics of the following WIEN2k 19.2 parallel
> calculation (with all patches at [1] applied), but mechanically the "x qtl
> -p -telnes" seems to have run without error.
>
>
> I typically have SCRATCH in my .bashrc set to "./" but used another
> location "/home/username/wiendata/scratch" as seen below.  Does a simple
> k-point parallel calculation like the one below work on your system?  I
> haven't tried mpi parallel yet.  On the other hand, I have noticed a
> possible issue that if one forgets to setup a .machines file and tries to
> run a parallel calculation that qtlpara_lapw seems to fail switching over
> to the serial calculation mode as shown under [2] below.  If one compares
> for example lapw2para_lapw and qtlpara_lapw, as illustrated by [3] below,
> the qtlpara_lapw may be missing some additional code that could be needed
> to get that to work.
>
>
> username@computername:~/wiendata/diamond$ grep SCRATCH ~/.bashrc
> export SCRATCH=/home/username/wiendata/scratch
> username@computername:~/wiendata/diamond$ ls
> diamond.struct
> username@computername:~/wiendata/diamond$ init_lapw -b
> ...
>   init_lapw finished ok
> username@computername:~/wiendata/diamond$ cat .machines
> 1:localhost
> 1:localhost
> granularity:1
> extrafine:1
> username@computername:~/wiendata/diamond$ run_lapw -p
> ...
> in cycle 11ETEST: .000145755000   CTEST: .0033029
> hup: Command not found.
> STOP  LAPW0 END
> STOP  LAPW1 END
> STOP  LAPW1 END
> STOP LAPW2 - FERMI; weights written
> STOP  LAPW2 END
> STOP  LAPW2 END
> STOP  SUMPARA END
> STOP  CORE  END
> STOP  MIXER END
> ec cc and fc_conv 1 1 1
>
> >   stop
> username@computername:~/wiendata/diamond$ cp
> $WIENROOT/SRC_templates/case.innes diamond.innes
> username@computername:~/wiendata/diamo

Re: [Wien] qtl: error reading parallel vectors

[Christian Søndergaard Pedersen]

Hello Gavin


Thanks for your reply, and apologies for my tardiness.


[1] All my calculations are run in MPI-parallel on our HPC cluster. I cannot 
execute any 'x lapw[0,1,2] -p' command in the terminal (on the cluster login 
node); this results in 'pbsssh: command not found'. However, submitting via the 
SLURM workload manager works fine. In all my submit scripts, I specify 'setenv 
SCRATCH /scratch/$USER', which is the proper location of scratch storage on our 
HPC cluster.


[2] Without having tried your example for diamond, I can report that 'run_lapw 
-p' followed by 'x qtl -p -telnes' works without problems for a single cell of 
Vanadium dioxide. However, for other systems I get the error I specified. The 
other systems (1) are larger, and (2) use two CPU's instead of a single CPU 
(.machines file are modified suitably).

Checking the qtl.def file for the calculation that _did_ work, I can see that 
the line specifying '/scratch/chrsop/VO2.vectordn' is _also_ present here, so 
this is not to blame. This leaves me baffled as to what the error can be - as 
far as I can tell, I am trying to perform the exact same calculation for 
different systems. I thought maybe insufficient scratch storage could be to 
blame, but this would most likely show up in the 'run_lapw' cycles (I believe).


[3] I am posting here the difference between qtlpara and lapw2para:

$ grep "single" $WIENROOT/qtlpara_lapw
testinput .processes single
$ grep "single" $WIENROOT/lapw2para_lapw
testinput .processes single
single:
echo "running in single mode"

... if this is wrong, I kindly request advice on how to fix it, so I can pass 
it on to our software maintenance guy. If there's anything else I can try 
please let me know.

Best regards
Christian





Fra: Wien  på vegne af Gavin Abo 

Sendt: 21. oktober 2020 07:02:01
Til: wien@zeus.theochem.tuwien.ac.at
Emne: Re: [Wien] qtl: error reading parallel vectors


I'm not sure about the physics of the following WIEN2k 19.2 parallel 
calculation (with all patches at [1] applied), but mechanically the "x qtl -p 
-telnes" seems to have run without error.


I typically have SCRATCH in my .bashrc set to "./" but used another location 
"/home/username/wiendata/scratch" as seen below.  Does a simple k-point 
parallel calculation like the one below work on your system?  I haven't tried 
mpi parallel yet.  On the other hand, I have noticed a possible issue that if 
one forgets to setup a .machines file and tries to run a parallel calculation 
that qtlpara_lapw seems to fail switching over to the serial calculation mode 
as shown under [2] below.  If one compares for example lapw2para_lapw and 
qtlpara_lapw, as illustrated by [3] below, the qtlpara_lapw may be missing some 
additional code that could be needed to get that to work.


username@computername:~/wiendata/diamond$ grep SCRATCH ~/.bashrc
export SCRATCH=/home/username/wiendata/scratch
username@computername:~/wiendata/diamond$ ls
diamond.struct
username@computername:~/wiendata/diamond$ init_lapw -b
...
  init_lapw finished ok
username@computername:~/wiendata/diamond$ cat .machines
1:localhost
1:localhost
granularity:1
extrafine:1
username@computername:~/wiendata/diamond$ run_lapw -p
...
in cycle 11ETEST: .000145755000   CTEST: .0033029
hup: Command not found.
STOP  LAPW0 END
STOP  LAPW1 END
STOP  LAPW1 END
STOP LAPW2 - FERMI; weights written
STOP  LAPW2 END
STOP  LAPW2 END
STOP  SUMPARA END
STOP  CORE  END
STOP  MIXER END
ec cc and fc_conv 1 1 1

>   stop
username@computername:~/wiendata/diamond$ cp $WIENROOT/SRC_templates/case.innes 
diamond.innes
username@computername:~/wiendata/diamond$ x qtl -p -telnes
running QTL in parallel mode
calculating QTL's from parallel vectors
STOP  QTL END
6.4u 0.1s 0:06.59 100.0% 0+0k 0+8024io 0pf+0w
username@computername:~/wiendata/diamond$ cat diamond.inq
0 2.2000
1
1 99 1 0
4 0 1 2 3
username@computername:~/wiendata/diamond$ x telnes3
STOP TELNES3 DONE
3.3u 0.0s 0:03.39 99.7% 0+0k 0+96io 0pf+0w


[1] https://github.com/gsabo/WIEN2k-Patches/tree/master/19.2

[https://avatars0.githubusercontent.com/u/6389916?s=400=4]<https://github.com/gsabo/WIEN2k-Patches/tree/master/19.2>

WIEN2k-Patches/19.2 at master · gsabo/WIEN2k-Patches · 
GitHub<https://github.com/gsabo/WIEN2k-Patches/tree/master/19.2>
github.com
Contribute to gsabo/WIEN2k-Patches development by creating an account on GitHub.




[2] Error when qtlpara_lapw tries to switch to single mode during "x qtl -p 
-telnes":


username@computername:~/wiendata/diamond$ cat .machine
cat: .machine: No such file or directory
username@computername:~/wiendata/diamond$ run_lapw -p
...
in cycle 11ETEST: .000145755000   CTEST: .0033029
hup: Command not found.
STOP  LAPW0 END
STOP  LAPW1 END
STOP  LAPW2 END
STOP  CORE  END
STOP  MIXER END
ec cc and fc_conv 1 1 1

>   stop
username@comput

Re: [Wien] qtl: error reading parallel vectors

[Gavin Abo]

Regarding [1], I did expect that you would have to submit the commands 
within your job script via the SLURM workload manager on your system 
with something like [5,6]



 sbatch my_job_script.job


 or by whatever method you have to use on your system. Where, the 
commands at [7] are in the job file, such as:



 my_job_script.job

 -

 #!/bin/bash

 # ...

 run_lapw -p
 x -qtl -p -telnes
 x telnes3

 -


    In my case, I don't have SLURM.  So I'm unable to do any testing in 
that environment.  Maybe someone else in the mailing list has a SLURM 
system that check if they are encountering the same problem that you are 
having.



    [5] 
https://www.hpc2n.umu.se/documentation/batchsystem/basic-submit-example-scripts


    [6] https://doku.lrz.de/display/PUBLIC/WIEN2k

    [7] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20597.html



Regarding [2], good to read that mpi parallel with "x -qtl -p -telnes" 
works fine on your system with Vanadium Dioxide (VO2). If you have 
control of what nodes the calculation will run on, does the VO2 run fine 
on your 1st node (e.g., x073 [8]) with multiple cores of a single CPU, 
then does it run fine on the 2nd node (e.g., x082) with multiple cores 
of a single CPU?  I have read at [9] that some schedule managers 
automatically assign the nodes on the fly such that the user might have 
no control in some case on which nodes the job will run on.  Does the 
VO2 run fine with mpi parallel using 1 processor core on node 1 and 1 
processor core on node 2, if your able to control that as it may help to 
narrow down the problem?



    [8] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20617.html


    [9] http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html


Regarding [3], the output you posted looks as expected.  So nothing 
wrong with that.



    In the past, I posted in the mailing list some things that I found 
helpful for troubleshooting parallel issues, but you would have to 
search the mailing list to find them.  I believe a couple of them may 
have been at the following two links:



  [10] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17973.html


  [11] 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2018-April/027944.html



Lastly, I have now tried a WIEN2k 19.2 calculation using mpi parallel on 
my system with the struct file at 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20645.html .



It looks like it ran fine when it was set to run on two of the four 
processors on my system:



username@computername:~/wiendata/diamond$ ls ~/wiendata/scratch
username@computername:~/wiendata/diamond$ ls
diamond.struct
username@computername:~/wiendata/diamond$ init_lapw -b
...
username@computername:~/wiendata/diamond$ cat $WIENROOT/parallel_options
setenv TASKSET "no"
if ( ! $?USE_REMOTE ) setenv USE_REMOTE 1
if ( ! $?MPI_REMOTE ) setenv MPI_REMOTE 1
setenv WIEN_GRANULARITY 1
setenv DELAY 0.1
setenv SLEEPY 1
username@computername:~/wiendata/diamond$ cat .machines
1:localhost:2
granularity:1
extrafine:1
username@computername:~/wiendata/diamond$ run_lapw -p
...
in cycle 11    ETEST: .000145755000   CTEST: .0033029
hup: Command not found.
STOP  LAPW0 END
STOP  LAPW1 END

real    0m6.744s
user    0m12.679s
sys    0m0.511s
STOP LAPW2 - FERMI; weights written
STOP  LAPW2 END

real    0m1.123s
user    0m1.785s
sys    0m0.190s
STOP  SUMPARA END
STOP  CORE  END
STOP  MIXER END
ec cc and fc_conv 1 1 1

>   stop
username@computername:~/wiendata/diamond$ cp 
$WIENROOT/SRC_templates/case.innes diamond.innes

username@computername:~/wiendata/diamond$ x qtl -p -telnes
running QTL in parallel mode
calculating QTL's from parallel vectors
STOP  QTL END
6.5u 0.0s 0:06.77 98.3% 0+0k 928+8080io 4pf+0w
username@computername:~/wiendata/diamond$ cat diamond.inq
0 2.2000
1
1 99 1 0
4 0 1 2 3
username@computername:~/wiendata/diamond$ x telnes3
STOP TELNES3 DONE
3.2u 0.0s 0:03.39 98.8% 0+0k 984+96io 3pf+0w
username@computername:~/wiendata/diamond$ ls -l ~/wiendata/scratch
total 624
-rw-rw-r-- 1 username username  0 Oct 24 15:40 diamond.vector
-rw-rw-r-- 1 username username 637094 Oct 24 15:43 diamond.vector_1
-rw-rw-r-- 1 username username  0 Oct 24 15:44 diamond.vectordn
-rw-rw-r-- 1 username username  0 Oct 24 15:44 diamond.vectordn_1


On 10/24/2020 2:30 PM, Christian Søndergaard Pedersen wrote:


Hello Gavin


Thanks for your reply, and apologies for my tardiness.


[1] All my calculations are run in MPI-parallel on our HPC cluster. I 
cannot execute any 'x lapw[0,1,2] -p' command in the terminal (on the 
cluster login node); this results in 'pbsssh: command not found'. 
However, submitting via the SLURM workload manager works fine. In all 
my submit scripts, I specify 'setenv SCRATCH /scratch/$USER', which is 
the proper location of scratch storage on our HPC cluster.

Re: [Wien] qtl: error reading parallel vectors

[Gavin Abo]

I'm not sure about the physics of the following WIEN2k 19.2 parallel 
calculation (with all patches at [1] applied), but mechanically the "x 
qtl -p -telnes" seems to have run without error.



I typically have SCRATCH in my .bashrc set to "./" but used another 
location "/home/username/wiendata/scratch" as seen below. Does a simple 
k-point parallel calculation like the one below work on your system?  I 
haven't tried mpi parallel yet.  On the other hand, I have noticed a 
possible issue that if one forgets to setup a .machines file and tries 
to run a parallel calculation that qtlpara_lapw seems to fail switching 
over to the serial calculation mode as shown under [2] below.  If one 
compares for example lapw2para_lapw and qtlpara_lapw, as illustrated by 
[3] below, the qtlpara_lapw may be missing some additional code that 
could be needed to get that to work.



username@computername:~/wiendata/diamond$ grep SCRATCH ~/.bashrc
export SCRATCH=/home/username/wiendata/scratch
username@computername:~/wiendata/diamond$ ls
diamond.struct
username@computername:~/wiendata/diamond$ init_lapw -b
...
  init_lapw finished ok
username@computername:~/wiendata/diamond$ cat .machines
1:localhost
1:localhost
granularity:1
extrafine:1
username@computername:~/wiendata/diamond$ run_lapw -p
...
in cycle 11    ETEST: .000145755000   CTEST: .0033029
hup: Command not found.
STOP  LAPW0 END
STOP  LAPW1 END
STOP  LAPW1 END
STOP LAPW2 - FERMI; weights written
STOP  LAPW2 END
STOP  LAPW2 END
STOP  SUMPARA END
STOP  CORE  END
STOP  MIXER END
ec cc and fc_conv 1 1 1

>   stop
username@computername:~/wiendata/diamond$ cp 
$WIENROOT/SRC_templates/case.innes diamond.innes

username@computername:~/wiendata/diamond$ x qtl -p -telnes
running QTL in parallel mode
calculating QTL's from parallel vectors
STOP  QTL END
6.4u 0.1s 0:06.59 100.0% 0+0k 0+8024io 0pf+0w
username@computername:~/wiendata/diamond$ cat diamond.inq
0 2.2000
1
1 99 1 0
4 0 1 2 3
username@computername:~/wiendata/diamond$ x telnes3
STOP TELNES3 DONE
3.3u 0.0s 0:03.39 99.7% 0+0k 0+96io 0pf+0w


[1] https://github.com/gsabo/WIEN2k-Patches/tree/master/19.2


[2] Error when qtlpara_lapw tries to switch to single mode during "x qtl 
-p -telnes":



username@computername:~/wiendata/diamond$ cat .machine
cat: .machine: No such file or directory
username@computername:~/wiendata/diamond$ run_lapw -p
...
in cycle 11    ETEST: .000145755000   CTEST: .0033029
hup: Command not found.
STOP  LAPW0 END
STOP  LAPW1 END
STOP  LAPW2 END
STOP  CORE  END
STOP  MIXER END
ec cc and fc_conv 1 1 1

>   stop
username@computername:~/wiendata/diamond$ cp 
$WIENROOT/SRC_templates/case.innes diamond.innes

username@computername:~/wiendata/diamond$ x qtl -p -telnes
single: label not found.
0.0u 0.0s 0:00.01 0.0% 0+0k 0+0io 0pf+0w
error: command   /home/username/WIEN2k/qtlpara qtl.def   failed


[3] Grep difference between qtlpara_lapw and lapw2para_lapw:


username@computername:~/wiendata/diamond$ grep "single" 
$WIENROOT/qtlpara_lapw

testinput .processes single
username@computername:~/wiendata/diamond$ grep "single" 
$WIENROOT/lapw2para_lapw

testinput .processes single
single:
echo "running in single mode"


On 10/20/2020 12:24 PM, Christian Søndergaard Pedersen wrote:


Greetings


I am trying to run qtl in order to calculate the partial charge 
densities for the telnes3 program. The following fails, generating the 
error in the subject line:



    run_lapw -p

    x qtl -p -telnes


Meanwhile, the following works:


    run_lapw -p

    x lapw2 -p -qtl


However, lapw2 does not generate the terms necessary for telnes3, 
which subsequently fails with error message "isplit needs to be 99".


From reading this thread:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05792.html 




... I understand that it may be related to $SCRATCH. When I look 
inside lapw1.def and lapw2.def, I find:



10,'/scratch/chrsop/case.vector', 'unknown','unformatted',9000


... while qtl.def contains the following:


 9,'/scratch/chrsop/case.vector', 'unknown','unformatted',9000
10,'/scratch/chrsop/case.vectordn', 'unknown','unformatted',9000


Note that lapw1 and lapw2 run smoothly. Presumably, qtl goes looking 
for case.vectordn, which is not generated during run_lapw. I tried 
deleting the offending line in qtl.def and running:



    x lapw1 -p

    x qtl -p -telnes


... but this failed for the same reason as before, and when the job 
finished, qtl.def once again had line 10 as shown above. My case.inq 
file looks like:



0 8.73846153846153846153
1
1 99 1 0
4 0 1 2 3

Any help in solving this matter would be greatly appreciated.


Best regards

Christian

diamond
F   LATTICE,NONEQUIV.ATOMS:  1 227_Fd-3m   
MODE OF CALC=RELA unit=ang 
  

Re: [Wien] QTL WARN differ between lapw2 and lapw2 -qtl

[Peter Blaha]

> 1) Why "x lapw2" and "x lapw2 -qtl" show a different warning?

because   x lapw2   calculates only occupied states, while   x lapw2 
-qtl also includes all unoccupied states in you energy window.



The first :WAR is probably negligible. You don't show us your in1 nor 
the relevant part of the scf1up/dn files, so I don't know where the 3d 
energy parameter actually is. It comes because you used a rather large 
sphere  and maybe it comes from the -in1new switch.


The second problem is eventually a problem when you calculate a DOS for 
higher energies.


Eventually, try to set a HCLO for Ni-d.

PS: why are you doing non-spinpolarized calculations for Ni ???


>
> Description:
> I caliculate fcc Ni( struct file is attached below) by "run_lapw -p -ec
> 0.0001 -cc 0.0001"and I got QTL-B warn from scf file:
> ```
> :WARN : QTL-B value eq.   2.82 in Band of energy   0.64306  ATOM=1
> L=  2
> :WARN : You should change the E-parameter for this atom and L-value in
> case.in1 (or try the -in1new switch)
> ```
>
> OK, to research the problem, I caliculate QTL value from "x lapw2 -p
> -qtl." But there was only this warn( this is ok because I don' interest
> in energy ~ 2.0Ry ):
> ```
> QTL-B VALUE .EQ.   52.52583 in Band of energy   2.21312  ATOM=1 
L=  2

>  Check for ghostbands or EIGENVALUES BELOW XX messages
>  Adjust your Energy-parameters for this ATOM and L (or use -in1new
> switch), check RMTs  !!!
> ```
>
> And QTL for Band energy 0.64306:
>   BAND9  E=  0.64306  WEIGHT=-0.0009021
>L= 0 L= 1 L= 2 D-EG:   D-T2G:L= 3
>  QINSID:   3.9478  19.1584  64.5465  28.0223  36.5242   0.2695
>  Q(U)  :   3.9410  19.1380  61.7270  26.8170  34.9100   0.2690
>  Q(UE) :   0.0070   0.0190   2.8190   1.2050   1.6140   0.
>  QOUT  :   11.9931
>
> I think that there is no strange behavior(Q(U)>>Q(UE)). So, there should
> be no QTL-B warn.
> Please teach me where is my mistake.
>
> Note:
> 1) WIEN2k version is 17_1
> 2) I took Ni_RMT=2.32, RKMAX=9.0 and lvns=10.
> 3) I try to run_lapw with "-in1new 2" option, but this does not vanish
> this warning.
> 4) I try to change EPARAMETER=0.3(0.4, 0.5). I think this is reasonable
> for this situation(EF=0.568), but these do not vanish this warning also.
> 5) My struct file is following:
> ```
> F   LATTICE,NONEQUIV.ATOMS:  1
> 225_Fm-3m
> MODE OF CALC=RELA
> unit=ang
>   6.614044  6.614044  6.614044 90.00 90.00
> 90.00
> ATOM   1: X=0. Y=0. Z=0.
>   MULT= 1  ISPLIT= 2
> Ni NPT=  781  R0=0.5000 RMT= 2.32Z:
> 28.000
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ```
>
> With Best regards,

--

  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] QTL WARN differ between lapw2 and lapw2 -qtl

[Peter Blaha]

1) Why "x lapw2" and "x lapw2 -qtl" show a different warning?


because   x lapw2   calculates only occupied states, while   x lapw2 
-qtl also includes all unoccupied states in you energy window.



The first :WAR is probably negligible. You don't show us your in1 nor 
the relevant part of the scf1up/dn files, so I don't know where the 3d 
energy parameter actually is. It comes because you used a rather large 
sphere  and maybe it comes from the -in1new switch.


The second problem is eventually a problem when you calculate a DOS for 
higher energies.


Eventually, try to set a HCLO for Ni-d.

PS: why are you doing non-spinpolarized calculations for Ni ???




Description:
I caliculate fcc Ni( struct file is attached below) by "run_lapw -p -ec
0.0001 -cc 0.0001"and I got QTL-B warn from scf file:
```
:WARN : QTL-B value eq.   2.82 in Band of energy   0.64306  ATOM=1
L=  2
:WARN : You should change the E-parameter for this atom and L-value in
case.in1 (or try the -in1new switch)
```

OK, to research the problem, I caliculate QTL value from "x lapw2 -p
-qtl." But there was only this warn( this is ok because I don' interest
in energy ~ 2.0Ry ):
```
QTL-B VALUE .EQ.   52.52583 in Band of energy   2.21312  ATOM=1  L=  2
 Check for ghostbands or EIGENVALUES BELOW XX messages
 Adjust your Energy-parameters for this ATOM and L (or use -in1new
switch), check RMTs  !!!
```

And QTL for Band energy 0.64306:
  BAND9  E=  0.64306  WEIGHT=-0.0009021
   L= 0 L= 1 L= 2 D-EG:   D-T2G:L= 3
 QINSID:   3.9478  19.1584  64.5465  28.0223  36.5242   0.2695
 Q(U)  :   3.9410  19.1380  61.7270  26.8170  34.9100   0.2690
 Q(UE) :   0.0070   0.0190   2.8190   1.2050   1.6140   0.
 QOUT  :   11.9931

I think that there is no strange behavior(Q(U)>>Q(UE)). So, there should
be no QTL-B warn.
Please teach me where is my mistake.

Note:
1) WIEN2k version is 17_1
2) I took Ni_RMT=2.32, RKMAX=9.0 and lvns=10.
3) I try to run_lapw with "-in1new 2" option, but this does not vanish
this warning.
4) I try to change EPARAMETER=0.3(0.4, 0.5). I think this is reasonable
for this situation(EF=0.568), but these do not vanish this warning also.
5) My struct file is following:
```
F   LATTICE,NONEQUIV.ATOMS:  1
225_Fm-3m
MODE OF CALC=RELA
unit=ang
  6.614044  6.614044  6.614044 90.00 90.00
90.00
ATOM   1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 2
Ni NPT=  781  R0=0.5000 RMT= 2.32Z:
28.000
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
```

With Best regards,


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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] QTL-B error for Zn K-edge ELNES

[Peter Blaha]

About core-hole calculations for XSPEC or TELNES:

1) You need to make a sizable supercell !!! Maybe start with 16 
atoms/cell, but 64 or more are even better. It is WRONG to make a 
core-hole calculation with just 2 Zn atoms/cell. Why: Consider reality: 
You excite only VERY few atoms in such a measurements (actually VERY few 
even means 1 out of 10^10 or less!!!), the majority of atoms remain in 
the ground state and can contribute to the screening. This is, what we 
want to simulate.


2) We need to have charge neutrality, i.e. the sum of nuclear charges 
and electronic charges must cancel. By removing 1 e- from one atom in 
the cell, you need to add this charge somewhere. 2 possibilities:
a) add it as valence electron (increase NE in case.in2; but don't forget 
to remove this e- AFTER the scf cycle and before calculation the spectra)

b) add a background charge in case.inm.
MSR1  -1.0  YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)
As the comment says, you should set this value to +1, when you have 
added an e-. For core holes, we have REMOVED an electron, thus we must 
set this to   -1.0   !!!

You SHOULD ALWAYS CHECK your charge neutrality using
grep :NEC01 case.scf.

Now which method is better, a) or b) ???
In many cases there is NOT much difference, though in some cases there 
could be a difference.

Again, remember we want to simulate experiment as close as possible:
the Zn 1s electron will be excited (dipole rule) into Zn-4p electrons. 
The electronic structure of ZnO has mainly Zn-s and p character at the 
conduction band minimum, thus when we use method b), we actually add 
this e- into Zn-s+p states, which is approximately correct. However, 
since the Zn-4sp states are very delocalized states with little weight 
inside the Zn-sphere, I don't think it matters too much when you put the 
charge into the background.
An opposite example would be eg. CeO2, which has very localized Ce-4f 
states just above EF. When simulating O-K edges, it is NOT a good idea 
to add the e- into the valence, because it will go into LOCALIZED Ce-4f 
states and not contribute significantly to screen the core-hole on 
oxygen. The method b) would be better in this case. Of course, for Ce-M 
edges obviously method a) should be much better.


Hope this clarifies the unclear discussion on the mailing list.

Peter Blaha

---
Subject: Re: [Wien] QTL-B error for Zn K-edge ELNES
From: Paul Fons paul-f...@aist.go.jp
Date: 08/27/2014 06:37 AM
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Hi Kevin,
Are you sure you are correct for using -1 in case.inm.  I can 
reproduce the example from the Wien2K course (MgO supercell) just fine 
when I use a +1 in case.inm.  The documentation states that 1 adds 
another electron.  From what I understand this is to compensate for the 
electron that is removed when a core hole is generated by changing the 
occupancy in case.inc.  For the case of MgO.inc


 1 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2   ( N,KAPPA,OCCUP)
 1 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2   ( N,KAPPA,OCCUP)
 1 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2   ( N,KAPPA,OCCUP)
 1 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2   ( N,KAPPA,OCCUP)
 1 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2   ( N,KAPPA,OCCUP)
 0


 I changed the second line to 1,-1,1 to make a core hole.  I then 
compensated for the missing charge with case.inm to add a +1 background 
charge via


MSR1  1.0   YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)
0.20mixing FACTOR for BROYD/PRATT scheme
1.00  1.00  PW and CLM-scaling factors
  8 idum, HISTORY

After this, I run a SCF calculation.  When it is done, I then remove the 
charge from case.inm and carry out a XSPEC calculation.  This is what I 
learned in the Wien2K course a couple of years ago when the developers 
had a seminar here in Japan.  As I mentioned, the above procedure 
reproduces the MgO core hole present plot in the exercise notes.  I 
would be very much interested in hearing if I am doing something incorrect.


Cheers,
Paul




--

  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.atWWW: 
http://info.tuwien.ac.at/theochem/

--
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Re: [Wien] QTL-B error for Zn K-edge ELNES

[Paul Fons]

Dear Peter,

Hello from Japan.
Thank you very much for your comment.  I have always employed supercells, but 
the sign of the compensating charge was more subtle.  In truth, for the MgO 
supercell example, I tried both -1 and +1 in case.inm, but I didn't see much 
different in the XSPEC spectra.


Paul
On Aug 27, 2014, at 16:11, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:

 About core-hole calculations for XSPEC or TELNES:
 
 1) You need to make a sizable supercell !!! Maybe start with 16 atoms/cell, 
 but 64 or more are even better. It is WRONG to make a core-hole calculation 
 with just 2 Zn atoms/cell. Why: Consider reality: You excite only VERY few 
 atoms in such a measurements (actually VERY few even means 1 out of 10^10 or 
 less!!!), the majority of atoms remain in the ground state and can contribute 
 to the screening. This is, what we want to simulate.
 
 2) We need to have charge neutrality, i.e. the sum of nuclear charges and 
 electronic charges must cancel. By removing 1 e- from one atom in the cell, 
 you need to add this charge somewhere. 2 possibilities:
 a) add it as valence electron (increase NE in case.in2; but don't forget to 
 remove this e- AFTER the scf cycle and before calculation the spectra)
 b) add a background charge in case.inm.
 MSR1  -1.0  YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)
 As the comment says, you should set this value to +1, when you have added an 
 e-. For core holes, we have REMOVED an electron, thus we must set this to   
 -1.0   !!!
 You SHOULD ALWAYS CHECK your charge neutrality using
 grep :NEC01 case.scf.
 
 Now which method is better, a) or b) ???
 In many cases there is NOT much difference, though in some cases there could 
 be a difference.
 Again, remember we want to simulate experiment as close as possible:
 the Zn 1s electron will be excited (dipole rule) into Zn-4p electrons. The 
 electronic structure of ZnO has mainly Zn-s and p character at the conduction 
 band minimum, thus when we use method b), we actually add this e- into Zn-s+p 
 states, which is approximately correct. However, since the Zn-4sp states 
 are very delocalized states with little weight inside the Zn-sphere, I don't 
 think it matters too much when you put the charge into the background.
 An opposite example would be eg. CeO2, which has very localized Ce-4f states 
 just above EF. When simulating O-K edges, it is NOT a good idea to add the e- 
 into the valence, because it will go into LOCALIZED Ce-4f states and not 
 contribute significantly to screen the core-hole on oxygen. The method b) 
 would be better in this case. Of course, for Ce-M edges obviously method a) 
 should be much better.
 
 Hope this clarifies the unclear discussion on the mailing list.
 
 Peter Blaha
 
 ---
 Subject: Re: [Wien] QTL-B error for Zn K-edge ELNES
 From: Paul Fons paul-f...@aist.go.jp
 Date: 08/27/2014 06:37 AM
 To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
 Hi Kevin,
Are you sure you are correct for using -1 in case.inm.  I can reproduce 
 the example from the Wien2K course (MgO supercell) just fine when I use a 
 +1 in case.inm.  The documentation states that 1 adds another electron.  
 From what I understand this is to compensate for the electron that is removed 
 when a core hole is generated by changing the occupancy in case.inc.  For the 
 case of MgO.inc
 
 1 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
 1,-1,2   ( N,KAPPA,OCCUP)
 1 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
 1,-1,2   ( N,KAPPA,OCCUP)
 1 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
 1,-1,2   ( N,KAPPA,OCCUP)
 1 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
 1,-1,2   ( N,KAPPA,OCCUP)
 1 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
 1,-1,2   ( N,KAPPA,OCCUP)
 0
 
 
 I changed the second line to 1,-1,1 to make a core hole.  I then compensated 
 for the missing charge with case.inm to add a +1 background charge via
 
 MSR1  1.0   YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)
 0.20mixing FACTOR for BROYD/PRATT scheme
 1.00  1.00  PW and CLM-scaling factors
   8 idum, HISTORY
 
 After this, I run a SCF calculation.  When it is done, I then remove the 
 charge from case.inm and carry out a XSPEC calculation.  This is what I 
 learned in the Wien2K course a couple of years ago when the developers had a 
 seminar here in Japan.  As I mentioned, the above procedure reproduces the 
 MgO core hole present plot in the exercise notes.  I would be very much 
 interested in hearing if I am doing something incorrect.
 
 Cheers,
 Paul
 
 
 
 
 -- 
 
  P.Blaha
 --
 Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
 Phone: +43-1-58801-165300 FAX: +43-1

Re: [Wien] QTL-B error for Zn K-edge ELNES

[Hajar Nejati]

Thank you so much dear Dr. Blaha and Dr. Jorissen for your useful comments.

Best wishes



 From: Peter Blaha pbl...@theochem.tuwien.ac.at
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at 
Sent: Wednesday, August 27, 2014 12:11 AM
Subject: Re: [Wien] QTL-B error for Zn K-edge ELNES
 

About core-hole calculations for XSPEC or TELNES:

1) You need to make a sizable supercell !!! Maybe start with 16 
atoms/cell, but 64 or more are even better. It is WRONG to make a 
core-hole calculation with just 2 Zn atoms/cell. Why: Consider reality: 
You excite only VERY few atoms in such a measurements (actually VERY few 
even means 1 out of 10^10 or less!!!), the majority of atoms remain in 
the ground state and can contribute to the screening. This is, what we 
want to simulate.

2) We need to have charge neutrality, i.e. the sum of nuclear charges 
and electronic charges must cancel. By removing 1 e- from one atom in 
the cell, you need to add this charge somewhere. 2 possibilities:
a) add it as valence electron (increase NE in case.in2; but don't forget 
to remove this e- AFTER the scf cycle and before calculation the spectra)
b) add a background charge in case.inm.
MSR1  -1.0  YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)
As the comment says, you should set this value to +1, when you have 
added an e-. For core holes, we have REMOVED an electron, thus we must 
set this to   -1.0   !!!
You SHOULD ALWAYS CHECK your charge neutrality using
grep :NEC01 case.scf.

Now which method is better, a) or b) ???
In many cases there is NOT much difference, though in some cases there 
could be a difference.
Again, remember we want to simulate experiment as close as possible:
the Zn 1s electron will be excited (dipole rule) into Zn-4p electrons. 
The electronic structure of ZnO has mainly Zn-s and p character at the 
conduction band minimum, thus when we use method b), we actually add 
this e- into Zn-s+p states, which is approximately correct. However, 
since the Zn-4sp states are very delocalized states with little weight 
inside the Zn-sphere, I don't think it matters too much when you put the 
charge into the background.
An opposite example would be eg. CeO2, which has very localized Ce-4f 
states just above EF. When simulating O-K edges, it is NOT a good idea 
to add the e- into the valence, because it will go into LOCALIZED Ce-4f 
states and not contribute significantly to screen the core-hole on 
oxygen. The method b) would be better in this case. Of course, for Ce-M 
edges obviously method a) should be much better.

Hope this clarifies the unclear discussion on the mailing list.

Peter Blaha

---
Subject: Re: [Wien] QTL-B error for Zn K-edge ELNES
From: Paul Fons paul-f...@aist.go.jp
Date: 08/27/2014 06:37 AM
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Hi Kevin,
     Are you sure you are correct for using -1 in case.inm.  I can 
reproduce the example from the Wien2K course (MgO supercell) just fine 
when I use a +1 in case.inm.  The documentation states that 1 adds 
another electron.  From what I understand this is to compensate for the 
electron that is removed when a core hole is generated by changing the 
occupancy in case.inc.  For the case of MgO.inc

  1 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2               ( N,KAPPA,OCCUP)
  1 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2               ( N,KAPPA,OCCUP)
  1 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2               ( N,KAPPA,OCCUP)
  1 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2               ( N,KAPPA,OCCUP)
  1 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2               ( N,KAPPA,OCCUP)
  0


  I changed the second line to 1,-1,1 to make a core hole.  I then 
compensated for the missing charge with case.inm to add a +1 background 
charge via

MSR1  1.0   YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)
0.20            mixing FACTOR for BROYD/PRATT scheme
1.00  1.00      PW and CLM-scaling factors
  8         idum, HISTORY

After this, I run a SCF calculation.  When it is done, I then remove the 
charge from case.inm and carry out a XSPEC calculation.  This is what I 
learned in the Wien2K course a couple of years ago when the developers 
had a seminar here in Japan.  As I mentioned, the above procedure 
reproduces the MgO core hole present plot in the exercise notes.  I 
would be very much interested in hearing if I am doing something incorrect.

Cheers,
Paul




-- 

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

Re: [Wien] QTL-B error for Zn K-edge ELNES

[Kevin Jorissen]

In recent versions of WIEN such a large version of QTL-B almost always
indicates an error in the input files.  Case.struct is likely fine since
the ground-state calculation works fine.  There may be a problem with the
core hole?  Are you sure that case.struct, case.inc, and case.in2(c) match?


Cheers,


Kevin Jorissen



On Mon, Aug 25, 2014 at 6:20 AM, Hajar Nejati hajar.nejatip...@yahoo.com
wrote:


  Dear wien2k users and developers

  I want to calculate Zn K-edge ELNES of the bulk wurtzite ZnO. For
 calculating the ELNES of bulk without core-hole approximation, I have no
 problem. The scf run succesfully as well as ELNES.
 for core-hole, I set in the structure:

  spacegroup=156 (P3m1)
 Zn1 1/3 2/3 0 RMT=2.2
 Zn 2/3 1/3 0.5 RMT=2.2
 O 1/3 2/3 0.383 RMT=1.3
 O 2/3 1/3 0.883 RMT=1.3
 ---
 I labled one of the Zn atoms to 1, for core-hole calc. spacegroup changes
 from 186(p63mc) to 156 (p3m1)
 ---

  When I want to use corehole approximation (for Zn 1s ELNES) in the bulk
 of wurtzite ZnO, the L2main - QTL-B Error appears. All recommendations
 about the solve of this error listed in mailing list and FAQ could not
 solve this error in my case!!! such as reducing the mixing factor, removing
 the local orbital in zno.in1c, or using the switch -in1new.

  I listed zno.scf2 and zno.scf1 in below:

  zno.scf2:
 

  QTL-B VALUE .EQ. 62.71953 in Band of energy -0.42747 ATOM= 1 L= 0
  Check for ghostbands or EIGENVALUES BELOW XX messages
  Adjust your Energy-parameters for this ATOM and L (or use -in1new
 switch), check RMTs !!!


  :WARN : QTL-B value eq. 62.72 in Band of energy -0.42747 ATOM= 1 L= 0
 :WARN : You should change the E-parameter for this atom and L-value in cas

  

  zno.scf1
 


  ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Zn1
 :e__0001: OVERALL ENERGY PARAMETER IS 0.9383
  OVERALL BASIS SET ON ATOM IS LAPW
 :E2_0001: E( 2)= 0.9383 E(BOTTOM)= 0.405 E(TOP)= -200.000 1 -1 113
  APW+lo
 :E0_0001: E( 0)= 0.9383
  APW+lo

  ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Zn
 :e__0002: OVERALL ENERGY PARAMETER IS 0.9383
  OVERALL BASIS SET ON ATOM IS LAPW
 :E2_0002: E( 2)= 0.0971 E(BOTTOM)= 0.012 E(TOP)= 0.182 0 0 189
  APW+lo
 :E0_0002: E( 0)= 0.9383
  APW+lo

  ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O
 :e__0003: OVERALL ENERGY PARAMETER IS 0.9383
  OVERALL BASIS SET ON ATOM IS LAPW
 :E0_0003: E( 0)= -1.4600 E(BOTTOM)= -3.138 E(TOP)= -200.000 1 -1 285
  APW+lo
 :E0_0003: E( 0)= 0.9383
  LOCAL ORBITAL
 :E1_0003: E( 1)= 0.9383
  APW+lo
 ...and so on
 


  by attention to the WIEN2k-FAQ: QTL-B page, seems that error is
 concerned to the Zn 1s orbital (Atom 1 L 0) that I want to calculate its
 ELNES!!

  Please help me for this error
 Thanks



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Re: [Wien] QTL-B error for Zn K-edge ELNES

[Hajar Nejati]

Dear Dr. Jorissen
I attached zno.strcuct, zno.in1c, zno.in2c, zno.inc and zno.inm for corehole in 
the unit-cell.
Can you cheak my input files and help what is wrong?
Thank you for your help



 From: Kevin Jorissen kevinjorissen...@gmail.com
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at 
Sent: Tuesday, August 26, 2014 1:20 AM
Subject: Re: [Wien] QTL-B error for Zn K-edge ELNES
 


In recent versions of WIEN such a large version of QTL-B almost always 
indicates an error in the input files.  Case.struct is likely fine since the 
ground-state calculation works fine.  There may be a problem with the core 
hole?  Are you sure that case.struct, case.inc, and case.in2(c) match?  

Cheers,


Kevin Jorissen




On Mon, Aug 25, 2014 at 6:20 AM, Hajar Nejati hajar.nejatip...@yahoo.com 
wrote:






Dear
wien2k users and developers


I
want to calculate Zn K-edge ELNES of the bulk wurtzite ZnO. For
calculating the ELNES of bulk without core-hole approximation, I have
no problem. The scf run succesfully as well as ELNES.
for
core-hole, I set in the structure:


spacegroup=156
(P3m1)
Zn1
1/3 2/3 0   RMT=2.2
Zn 2/3 1/3 0.5 RMT=2.2
O 1/3 2/3 0.383RMT=1.3
O 2/3 1/3 0.883RMT=1.3
---
I
labled one of the Zn atoms to 1, for core-hole calc. spacegroup
changes from 186(p63mc) to 156 (p3m1)
---


When
I want to use corehole approximation (for Zn 1s ELNES) in the bulk of
wurtzite ZnO, the L2main - QTL-B Error appears. All recommendations
about the solve of this error listed in mailing list and FAQ could
not solve this error in my case!!! such as reducing the mixing
factor, removing the local orbital in zno.in1c, or using the switch
-in1new.


I
listed zno.scf2 and zno.scf1 in below:


zno.scf2:



QTL-B
VALUE .EQ.   62.71953 in Band of energy  -0.42747  ATOM=1  L=  0
Check
for ghostbands or EIGENVALUES BELOW XX messages
Adjust
your Energy-parameters for this ATOM and L (or use -in1new switch),
check RMTs  !!!




:WARN
: QTL-B value eq.  62.72 in Band of energy  -0.42747  ATOM=1  L= 
0
:WARN
: You should change the E-parameter for this atom and L-value in cas





zno.scf1





ATOMIC
SPHERE DEPENDENT PARAMETERS FOR ATOM  Zn1  
:e__0001:
OVERALL ENERGY PARAMETER IS0.9383
OVERALL
BASIS SET ON ATOM IS LAPW
:E2_0001:
E( 2)=0.9383   E(BOTTOM)=0.405   E(TOP)= -200.000  1 -1   113
APW+lo
:E0_0001:
E( 0)=0.9383
APW+lo


ATOMIC
SPHERE DEPENDENT PARAMETERS FOR ATOM  Zn  
:e__0002:
OVERALL ENERGY PARAMETER IS0.9383
OVERALL
BASIS SET ON ATOM IS LAPW
:E2_0002:
E( 2)=0.0971   E(BOTTOM)=0.012   E(TOP)=0.182  0  0   189
APW+lo
:E0_0002:
E( 0)=0.9383
APW+lo


ATOMIC
SPHERE DEPENDENT PARAMETERS FOR ATOM  O  
:e__0003:
OVERALL ENERGY PARAMETER IS0.9383
OVERALL
BASIS SET ON ATOM IS LAPW
:E0_0003:
E( 0)=   -1.4600   E(BOTTOM)=   -3.138   E(TOP)= -200.000  1 -1   285
APW+lo
:E0_0003:
E( 0)=0.9383
LOCAL
ORBITAL
:E1_0003:
E( 1)=0.9383
APW+lo
...and
so on





by
attention to the WIEN2k-FAQ: QTL-B page, seems that error is
concerned to the Zn 1s orbital (Atom 1  L 0) that I want to calculate
its ELNES!!


Please
help me for this error
Thanks




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zno.struct
Description: Binary data


zno.in1c
Description: Binary data


zno.in2c
Description: Binary data


zno.inc
Description: Binary data


zno.inm
Description: Binary data
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Re: [Wien] QTL-B error for Zn K-edge ELNES

[Kevin Jorissen]

Using -1.0 is correct.

I tried the files and the amount of charge that sloshes around is just
enormous ...  Maybe there's a way of getting it to converge, but I think
you need a supercell for ZnO EELS anyway, so I'd recommend getting a 2x2x2
supercell started and seeing if that converges normally.

Cheers

Kevin



On Tue, Aug 26, 2014 at 9:16 AM, Hajar Nejati hajar.nejatip...@yahoo.com
wrote:

 Dear McDermott
 Thanks for your help.
 As there is in the page 122 of the latest version of wien2k user's guide,
 for core hole approximation, I set -1.0 in the case.inm because I have not
 neutralized the bulk of the ZnO by additional valence electron. are you
 sure about you comment? can you explain it?

 As you recommended, I use the super cell for Zn K ELNES.


   --
  *From:* McDermott Eamon John Gordon eamon.mcderm...@tuwien.ac.at
 *To:* wien@zeus.theochem.tuwien.ac.at wien@zeus.theochem.tuwien.ac.at
 *Sent:* Tuesday, August 26, 2014 4:21 AM

 *Subject:* Re: [Wien] QTL-B error for Zn K-edge ELNES

 You should use an extra electron charge of 1.0 in case.inm when
 removing a core electron, not -1.0 as you have. Currently you are
 effectively removing two electrons from the system (the core and a
 background charge).

 I would also recommend using a supercell when doing a core hole
 calculation. I have had experience in the past with QTL-B errors when a
 core hole is not sufficiently isolated.

 Regards,

 --
 Eamon McDermott, M.Sc.
 Institute of Materials Chemistry, TU Wien
 eamon.mcderm...@tuwien.ac.at
 Office: +43 (1) 58801-165304
 Scheduling: http://doodle.com/eamon.mcdermott



 On Tue, 2014-08-26 at 04:12 -0700, Hajar Nejati wrote:
  Dear Dr. Jorissen
  I attached zno.strcuct, zno.in1c, zno.in2c, zno.inc and zno.inm for
  corehole in the unit-cell.
  Can you cheak my input files and help what is wrong?
  Thank you for your help
 
 
 
  __
  From: Kevin Jorissen kevinjorissen...@gmail.com
  To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
  Sent: Tuesday, August 26, 2014 1:20 AM
  Subject: Re: [Wien] QTL-B error for Zn K-edge ELNES
 
 
  In recent versions of WIEN such a large version of QTL-B almost always
  indicates an error in the input files.  Case.struct is likely fine
  since the ground-state calculation works fine.  There may be a problem
  with the core hole?  Are you sure that case.struct, case.inc, and
  case.in2(c) match?
 
 
  Cheers,
 
 
 
 
  Kevin Jorissen
 
 
 
 
  On Mon, Aug 25, 2014 at 6:20 AM, Hajar Nejati
  hajar.nejatip...@yahoo.com wrote:
 
 
 
 
 
 
 Dear wien2k users and developers
 
 
 I want to calculate Zn K-edge ELNES of the bulk wurtzite ZnO.
 For calculating the ELNES of bulk without core-hole
 approximation, I have no problem. The scf run succesfully as
 well as ELNES.
 for core-hole, I set in the structure:
 
 
 spacegroup=156 (P3m1)
 Zn1 1/3 2/3 0 RMT=2.2
 Zn 2/3 1/3 0.5 RMT=2.2
 O 1/3 2/3 0.383 RMT=1.3
 O 2/3 1/3 0.883 RMT=1.3
 ---
 I labled one of the Zn atoms to 1, for core-hole calc.
 spacegroup changes from 186(p63mc) to 156 (p3m1)
 ---
 
 
 When I want to use corehole approximation (for Zn 1s ELNES) in
 the bulk of wurtzite ZnO, the L2main - QTL-B Error appears.
 All recommendations about the solve of this error listed in
 mailing list and FAQ could not solve this error in my case!!!
 such as reducing the mixing factor, removing the local orbital
 in zno.in1c, or using the switch -in1new.
 
 
 I listed zno.scf2 and zno.scf1 in below:
 
 
 zno.scf2:
 
 
 
 QTL-B VALUE .EQ. 62.71953 in Band of energy -0.42747 ATOM= 1
 L= 0
 Check for ghostbands or EIGENVALUES BELOW XX messages
 Adjust your Energy-parameters for this ATOM and L (or use
 -in1new switch), check RMTs !!!
 
 
 
 
 :WARN : QTL-B value eq. 62.72 in Band of energy -0.42747 ATOM=
 1 L= 0
 :WARN : You should change the E-parameter for this atom and
 L-value in cas
 
 
 
 
 
 zno.scf1
 
 
 
 
 
 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Zn1
 :e__0001: OVERALL ENERGY PARAMETER IS 0.9383
 OVERALL BASIS SET ON ATOM IS LAPW
 :E2_0001: E( 2)= 0.9383 E(BOTTOM)= 0.405 E(TOP)= -200.000 1 -1
 113
 APW+lo
 :E0_0001: E( 0)= 0.9383
 APW+lo
 
 
 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Zn
 :e__0002: OVERALL ENERGY PARAMETER IS 0.9383
 OVERALL BASIS SET ON ATOM IS LAPW
 :E2_0002: E( 2)= 0.0971 E(BOTTOM)= 0.012 E(TOP)= 0.182 0 0 189
 APW+lo
 :E0_0002

Re: [Wien] QTL bands structure with SOC :: lost orbital character

[Kim Kyoo]

Dear Martin,

It seems that two bands are degenerated in that region(x~1.05) ,
so that they share half of the weight as following:
1
===.5  X 2
0

Best,
Kyoo



2014-06-04 5:06 GMT+09:00 Martin Gmitra martin.gmi...@gmail.com:

 Dear wien2k users,

 I am doing calculations (v13.1) of band structure characters with SOC for
 MoS2 (x lapw2 -so -band -qtl). I have found that the lower valence band
 split due to spin-orbit coupling has very tiny fat balls for all the atoms
 and orbitals. What would be (physical) reason for loosing orbital
 character? I am attaching plot of the valence bands.

 Best regards,
 Martin Gmitra
 Uni Regensburg

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-- 
Kyoo Kim,
dept of Physics,
POSTECH, Pohang ,
Korea
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Re: [Wien] QTL-B Errors with BaFe2P2 and LaFePO

[backes]

Thanks for the suggestion and sorry for my late reply. I did some testing
and had to reduce the sphere of Ba in 0.05 steps, otherwise it wouldn't
converge. The history:

Ba RMT: 2.6
QTL-B VALUE .EQ.   91.94070 in Band of energy   2.49025  ATOM=1  L=  1

Ba RMT: 2.5
QTL-B VALUE .EQ.   80.66238 in Band of energy   2.49566  ATOM=1  L=  1

Ba RMT: 2.45
QTL-B VALUE .EQ.   76.72307 in Band of energy   2.49840  ATOM=1  L=  1

Ba RMT: 2.40
QTL-B VALUE .EQ.   70.09921 in Band of energy   2.46753  ATOM=1  L=  1

Ba RMT: 2.35
QTL-B VALUE .EQ.   13.39159 in Band of energy   2.47040   ATOM=   1  L=  1

Ba RMT: 2.30
QTL-B VALUE .EQ.   11.55270 in Band of energy   2.47314   ATOM=   1  L=  1

Ba RMT: 2.25
QTL-B VALUE .EQ.9.88892 in Band of energy   2.47584   ATOM=   1   L=  1

Ba RMT: 2.20
QTL-B VALUE .EQ.8.89660 in Band of energy   2.46962   ATOM=2  L=  2

Fe RMT: 2.20
QTL-B VALUE .EQ.8.39376 in Band of energy2.48031   ATOM=   1   L=  1

Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L

I think it should be fine now, thanks. Is there a way to speed up the
step-wise reduction of the sphere radius? Maybe by reducing the mixing
parameter? Currently it's 0.2.



 a) Please, do NOT fiddle around with the sphere sizes (with one
 exeption, see below).

 b) use   setrmt   and use the recommended spheres, except for Ba. Reduce
 the Ba sphere to 2.2 or even 2.0.

 c) A message like that is NOT a problem (at least not in general).
   :E0_0003: E( 0)=   -0.7300   E(BOTTOM)=   -1.868   E(TOP)= -200.000

 In particular for small spheres (P) it can easily happen and is intended
 as the mean value of (E-top+E-bottom)/2 might not be a good approximation.

 d) If I understand you correctly, your original problems were:
  QTL-B VALUE .EQ.   64.47342 in Band of energy   2.13826  ATOM=
 1 L=  1

 So they happened at a very high energy (thus are not important for the
 scf-cycle) for atom 1 (Ba) and l=1.
 So first check if you really want the DOS up to such high E-values
 (otherwise you may restrict EMAX in case.in1)??
 Then, the problem occurs with atom 1, l=1, so definitely you have to
 change something for atom 1, (and not for P, which is atom 3).

 Atom 1 is Ba, and by default it has quite a large RMT. I suppose this
 lead to these problems and therefore my recommendation to reduce the Ba
 sphere.

 If the problems persist after reduction of the Ba sphere, please report
 the E-parameters of Ba (case.scf1 and again the error message).
 Eventually, you have to set the second line of Ba, l=1 to a higher value
 since it is too close to the Ba-p lo-line in case.in1.


 On 12/02/2013 09:53 AM, bac...@th.physik.uni-frankfurt.de wrote:
 Dear Ladies and Gentlemen,

 I'm currently trying to perform a calculation with Wien2K v11 for the
 two
 systems BaFe2P2 and LaFePO. I have problems with Ghostbands and large
 QTL-Values in both of them. The calculation converges fine, but as soon
 as
 I calculate partial charges (lapw2 -qtl), which I need for Projectors on
 the Fe orbitals, these errors appear.

 I proceed in the following way (example for BaFe2P2):

 -set up the .struct file (see below)
 -initialize Wien2K with default values by runnin init_lapw
 -run_lapw -p -ec 0.1 -cc 0.1

 This converges without problems, but in the case.scf1 file I get:

   ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  P
 :e__0003: OVERALL ENERGY PARAMETER IS0.4526
   OVERALL BASIS SET ON ATOM IS LAPW
 :E0_0003: E( 0)=   -0.7300   E(BOTTOM)=   -1.868   E(TOP)= -200.000

 The upper energy limit is not found.

 -Then for example, I run x lapw2 -qtl, in the case.scf2 file I get:

QTL-B VALUE .EQ.   64.47342 in Band of energy   2.13826  ATOM=   1
 L=  1
 Check for ghostbands or EIGENVALUES BELOW XX messages
 Adjust your Energy-parameters for this ATOM and L (or use -in1new
 switch), check RMTs  !!!
   NBAND in QTL-file:  77

 or also this message, when I fiddle around with RMT radii (see below for
 what I tried)



QTL-B VALUE .EQ. ** in Band of energy  -1.61604  ATOM=  3 L=
  0
 Check for ghostbands or EIGENVALUES BELOW XX messages
 Adjust your Energy-parameters for this ATOM and L (or use -in1new
 switch), check RMTs  !!!
 :WARN : QTL-B value eq.*** in Band of energy  -1.61604  ATOM=  3 L=
 0 :WARN : You should change the E-parameter for this atom and L-value in
 case.in1 (or try the -in1new switch)


 What I tried so far:
 -lowered the energy to separate core and valence states from -6.0 to
 -9.0
 -added LO's to the P atom in case.in1 (maybe I did this incorrectly)
 -changed the APW+lo and LO energies in case.in1, like suggested in some
 other threads (APW+lo being to close to the LO)
 -Reduced the RMT of P from 2.0 to 1.5 in small steps

 This didn't resolve the problem and sometimes even didn't converge. Can
 you suggest what I should try to get rid of these problems?
 Thank you.

 best regards,
 Steffen

 Here is my case.struct and 

Re: [Wien] QTL-B Errors with BaFe2P2 and LaFePO

[Laurence Marks]

Reducing the greed (what you called mixing parameter) is normally not
appropriate.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
Research is to see what everybody else has seen, and to think what nobody
else has thought
Albert Szent-Gyorgi
 On Dec 7, 2013 4:02 AM, bac...@th.physik.uni-frankfurt.de 
bac...@th.physik.uni-frankfurt.de wrote:

 Thanks for the suggestion and sorry for my late reply. I did some testing
 and had to reduce the sphere of Ba in 0.05 steps, otherwise it wouldn't
 converge. The history:

 Ba RMT: 2.6
 QTL-B VALUE .EQ.   91.94070 in Band of energy   2.49025  ATOM=1  L=  1

 Ba RMT: 2.5
 QTL-B VALUE .EQ.   80.66238 in Band of energy   2.49566  ATOM=1  L=  1

 Ba RMT: 2.45
 QTL-B VALUE .EQ.   76.72307 in Band of energy   2.49840  ATOM=1  L=  1

 Ba RMT: 2.40
 QTL-B VALUE .EQ.   70.09921 in Band of energy   2.46753  ATOM=1  L=  1

 Ba RMT: 2.35
 QTL-B VALUE .EQ.   13.39159 in Band of energy   2.47040   ATOM=   1  L=  1

 Ba RMT: 2.30
 QTL-B VALUE .EQ.   11.55270 in Band of energy   2.47314   ATOM=   1  L=  1

 Ba RMT: 2.25
 QTL-B VALUE .EQ.9.88892 in Band of energy   2.47584   ATOM=   1   L=  1

 Ba RMT: 2.20
 QTL-B VALUE .EQ.8.89660 in Band of energy   2.46962   ATOM=2  L=  2

 Fe RMT: 2.20
 QTL-B VALUE .EQ.8.39376 in Band of energy2.48031   ATOM=   1   L=
  1

 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L

 I think it should be fine now, thanks. Is there a way to speed up the
 step-wise reduction of the sphere radius? Maybe by reducing the mixing
 parameter? Currently it's 0.2.



  a) Please, do NOT fiddle around with the sphere sizes (with one
  exeption, see below).
 
  b) use   setrmt   and use the recommended spheres, except for Ba. Reduce
  the Ba sphere to 2.2 or even 2.0.
 
  c) A message like that is NOT a problem (at least not in general).
:E0_0003: E( 0)=   -0.7300   E(BOTTOM)=   -1.868   E(TOP)= -200.000
 
  In particular for small spheres (P) it can easily happen and is intended
  as the mean value of (E-top+E-bottom)/2 might not be a good
 approximation.
 
  d) If I understand you correctly, your original problems were:
   QTL-B VALUE .EQ.   64.47342 in Band of energy   2.13826  ATOM=
  1 L=  1
 
  So they happened at a very high energy (thus are not important for the
  scf-cycle) for atom 1 (Ba) and l=1.
  So first check if you really want the DOS up to such high E-values
  (otherwise you may restrict EMAX in case.in1)??
  Then, the problem occurs with atom 1, l=1, so definitely you have to
  change something for atom 1, (and not for P, which is atom 3).
 
  Atom 1 is Ba, and by default it has quite a large RMT. I suppose this
  lead to these problems and therefore my recommendation to reduce the Ba
  sphere.
 
  If the problems persist after reduction of the Ba sphere, please report
  the E-parameters of Ba (case.scf1 and again the error message).
  Eventually, you have to set the second line of Ba, l=1 to a higher value
  since it is too close to the Ba-p lo-line in case.in1.
 
 
  On 12/02/2013 09:53 AM, bac...@th.physik.uni-frankfurt.de wrote:
  Dear Ladies and Gentlemen,
 
  I'm currently trying to perform a calculation with Wien2K v11 for the
  two
  systems BaFe2P2 and LaFePO. I have problems with Ghostbands and large
  QTL-Values in both of them. The calculation converges fine, but as soon
  as
  I calculate partial charges (lapw2 -qtl), which I need for Projectors on
  the Fe orbitals, these errors appear.
 
  I proceed in the following way (example for BaFe2P2):
 
  -set up the .struct file (see below)
  -initialize Wien2K with default values by runnin init_lapw
  -run_lapw -p -ec 0.1 -cc 0.1
 
  This converges without problems, but in the case.scf1 file I get:
 
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  P
  :e__0003: OVERALL ENERGY PARAMETER IS0.4526
OVERALL BASIS SET ON ATOM IS LAPW
  :E0_0003: E( 0)=   -0.7300   E(BOTTOM)=   -1.868   E(TOP)= -200.000
 
  The upper energy limit is not found.
 
  -Then for example, I run x lapw2 -qtl, in the case.scf2 file I get:
 
 QTL-B VALUE .EQ.   64.47342 in Band of energy   2.13826  ATOM=   1
  L=  1
  Check for ghostbands or EIGENVALUES BELOW XX messages
  Adjust your Energy-parameters for this ATOM and L (or use -in1new
  switch), check RMTs  !!!
NBAND in QTL-file:  77
 
  or also this message, when I fiddle around with RMT radii (see below for
  what I tried)
 
 
 
 QTL-B VALUE .EQ. ** in Band of energy  -1.61604  ATOM=  3 L=
   0
  Check for ghostbands or EIGENVALUES BELOW XX messages
  Adjust your Energy-parameters for this ATOM and L (or use -in1new
  switch), check RMTs  !!!
  :WARN : QTL-B value eq.*** in Band of energy  -1.61604  ATOM=  3 L=
  0 :WARN : You should change the E-parameter for this atom and L-value in
  case.in1 (or 

Re: [Wien] QTL-B Errors with BaFe2P2 and LaFePO

[Peter Blaha]

a) Please, do NOT fiddle around with the sphere sizes (with one 
exeption, see below).


b) use   setrmt   and use the recommended spheres, except for Ba. Reduce 
the Ba sphere to 2.2 or even 2.0.


c) A message like that is NOT a problem (at least not in general).
 :E0_0003: E( 0)=   -0.7300   E(BOTTOM)=   -1.868   E(TOP)= -200.000

In particular for small spheres (P) it can easily happen and is intended 
as the mean value of (E-top+E-bottom)/2 might not be a good approximation.


d) If I understand you correctly, your original problems were:
QTL-B VALUE .EQ.   64.47342 in Band of energy   2.13826  ATOM= 
1 L=  1


So they happened at a very high energy (thus are not important for the 
scf-cycle) for atom 1 (Ba) and l=1.
So first check if you really want the DOS up to such high E-values 
(otherwise you may restrict EMAX in case.in1)??
Then, the problem occurs with atom 1, l=1, so definitely you have to 
change something for atom 1, (and not for P, which is atom 3).


Atom 1 is Ba, and by default it has quite a large RMT. I suppose this 
lead to these problems and therefore my recommendation to reduce the Ba 
sphere.


If the problems persist after reduction of the Ba sphere, please report 
the E-parameters of Ba (case.scf1 and again the error message). 
Eventually, you have to set the second line of Ba, l=1 to a higher value 
since it is too close to the Ba-p lo-line in case.in1.



On 12/02/2013 09:53 AM, bac...@th.physik.uni-frankfurt.de wrote:

Dear Ladies and Gentlemen,

I'm currently trying to perform a calculation with Wien2K v11 for the two
systems BaFe2P2 and LaFePO. I have problems with Ghostbands and large
QTL-Values in both of them. The calculation converges fine, but as soon as
I calculate partial charges (lapw2 -qtl), which I need for Projectors on
the Fe orbitals, these errors appear.

I proceed in the following way (example for BaFe2P2):

-set up the .struct file (see below)
-initialize Wien2K with default values by runnin init_lapw
-run_lapw -p -ec 0.1 -cc 0.1

This converges without problems, but in the case.scf1 file I get:


  ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  P
:e__0003: OVERALL ENERGY PARAMETER IS0.4526
  OVERALL BASIS SET ON ATOM IS LAPW
:E0_0003: E( 0)=   -0.7300   E(BOTTOM)=   -1.868   E(TOP)= -200.000


The upper energy limit is not found.

-Then for example, I run x lapw2 -qtl, in the case.scf2 file I get:


   QTL-B VALUE .EQ.   64.47342 in Band of energy   2.13826  ATOM=   1 L=  1
Check for ghostbands or EIGENVALUES BELOW XX messages
Adjust your Energy-parameters for this ATOM and L (or use -in1new

switch), check RMTs  !!!

  NBAND in QTL-file:  77


or also this message, when I fiddle around with RMT radii (see below for
what I tried)




   QTL-B VALUE .EQ. ** in Band of energy  -1.61604  ATOM=  3 L=  0
Check for ghostbands or EIGENVALUES BELOW XX messages
Adjust your Energy-parameters for this ATOM and L (or use -in1new

switch), check RMTs  !!!

:WARN : QTL-B value eq.*** in Band of energy  -1.61604  ATOM=  3 L=

0 :WARN : You should change the E-parameter for this atom and L-value in
case.in1 (or try the -in1new switch)


What I tried so far:
-lowered the energy to separate core and valence states from -6.0 to -9.0
-added LO's to the P atom in case.in1 (maybe I did this incorrectly)
-changed the APW+lo and LO energies in case.in1, like suggested in some
other threads (APW+lo being to close to the LO)
-Reduced the RMT of P from 2.0 to 1.5 in small steps

This didn't resolve the problem and sometimes even didn't converge. Can
you suggest what I should try to get rid of these problems?
Thank you.

best regards,
Steffen

Here is my case.struct and case.in1 file:

---
case.struct:
blebleble
B   LATTICE,NONEQUIV.ATOMS   3  139 I4/mmm
MODE OF CALC=RELA unit=bohr
   7.263162  7.263162 23.474178 90.00 90.00 90.00
ATOM  -1: X=0. Y=0. Z=0.
   MULT= 1  ISPLIT=-2
Ba NPT=  781  R0=.1 RMT=   2.5   Z:  56.0
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=0.5000 Z=0.7500
   MULT= 2  ISPLIT=-2
   -2: X=0.5000 Y=0. Z=0.7500
Fe NPT=  781  R0=.5 RMT=   2.25  Z:  26.0
LOCAL ROT MATRIX:0.7071068-0.7071068 0.000
  0.7071068 0.7071068 0.000
  0.000 0.000 1.000
ATOM  -3: X=0. Y=0. Z=0.6541
   MULT= 2  ISPLIT=-2
   -3: X=0. Y=0. Z=0.3459
P  NPT=  781  R0=.00010 RMT=   1.50  Z:  15.0
LOCAL ROT MATRIX:1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
   16  

Re: [Wien] QTL -B error in mBJ

[Muhammad Sajjad]

Dear Users
I have found its solution from the mailing list, and up to now the
calculations are running error-less. Thank you

On Wed, May 29, 2013 at 10:48 PM, Muhammad Sajjad sajja...@gmail.comwrote:

 Dear Wien2k Users

 I am trying to run mBJ for a ternary alloy. everything was right but every
 time QTL -B error appears. the error statement is

 *[msajjad@msajjad SCF]$ runsp_lapw -cc 0.0001 -in1new 2 -i 100 -NI*
 * LAPW0 END*
 * LAPW0 END*
 * LAPW1 END*
 * LAPW1 END*
 *L2main - QTL-B Error*
 *
 *
 Please someone let me know the solution to this problem?

 With thanks in advance
 M. Sajjad

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