Re: [Wien] [Wien2k] charge densities calculated from lapw5

[Gavin Abo]

Comments below.


Dear Wien experts,

When I calculated charge densities of cubic TiC using lapw5 in WIEN2k 
13.1, I found the valence charge density is bigger than the total 
charge density.


During the calculation, I constructed the case.in5 file first and then 
did ‘x lapw5’. I used ‘VAL’ in case.in5 for valence charge density 
calculation and ‘TOT’ for total charge density.


Also, I found in both cases, the lapw5.def files are the same as follows:

5 ,'TiC.in5', 'old', 'formatted',0

6 ,'TiC.output5', 'unknown','formatted',0

8 ,'TiC.struct', 'old',    'formatted',0

9 ,'TiC.clmval',    'old',    'formatted',0

10,'TiC.tmp', 'unknown','unformatted',0

11,'TiC.clmvaldn', 'unknown','formatted',0

12,'TiC.sigma', 'unknown','formatted',0

20,'TiC.rho_onedim','unknown','formatted',0

21,'TiC.rho', 'unknown','formatted',0

However, when I used the following steps to get the total charge 
density, the result seemed to be right:


(1)Construct case.in5 file with cnorm=’TOT’.

(2)Construct lapw5.def:

$ x lapw5 -d

(3)Change the ‘case.clmval’ in lapw5.def to ‘case.clmsum’.

(4)Do the calculaton:

$ lapw5 lapw5.def

So, I wonder if the steps above are right

For that old WIEN2k version, the above steps look right (for a non-spin 
polarized calculation).


Note: Should you have a calculation that is complex, you need lapw5c 
instead [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17784.html 
].



and how does the lapw5 works ?

For information on lapw5, I suggest seeing the WIEN2k 13.1 userguide 
[$WIENROOT/SRC/usersguide.pdf].


Or for example, "8.14 LAPW5 (electron density plots)" in the WIEN2k 19.1 
userguide [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ].


Why the command ‘x lapw5 -d’ always generate a lapw5.def with ‘’ 9, 
‘case.clmval’ ‘’ no matter cnorm=’VAL’ or ‘TOT’ in case.in5 ?


Yes, in WIEN2k 13.1, the ‘x lapw5 -d’ had to be used to generate the 
same lapw5.def template (always having case.clmval) which you then had 
to edit manually (to have case.clmsum) because the automatic setting of 
lapw5.def was not implemented yet.  The improved WIEN2k 19.1 code can 
auto generate lapw5.def with case.clmsum (x lapw5 -tot). [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19064.html ]


I haven't used lapw5 in a long time, but if I recall correctly, I think 
I found the output of "wien2venus.py -h" helpful in the past.  For

wien2venus.py, see:

https://www.nims.go.jp/cmsc/staff/arai/wien/venus.html


I really appreciate if any suggestions.

Best regards

Haozhi Sha

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[Wien] [Wien2k] charge densities calculated from lapw5

[sha haozhi]

Dear Wien experts,
When I calculated charge densities of cubic TiC using lapw5 in WIEN2k 13.1, I 
found the valence charge density is bigger than the total charge density.
During the calculation, I constructed the case.in5 file first and then did 'x 
lapw5'. I used 'VAL' in case.in5 for valence charge density calculation and 
'TOT' for total charge density.
Also, I found in both cases, the lapw5.def files are the same as follows:
5 ,'TiC.in5', 'old','formatted',0
6 ,'TiC.output5',   'unknown','formatted',0
8 ,'TiC.struct','old','formatted',0
9 ,'TiC.clmval','old','formatted',0
10,'TiC.tmp',   'unknown','unformatted',0
11,'TiC.clmvaldn',  'unknown','formatted',0
12,'TiC.sigma', 'unknown','formatted',0
20,'TiC.rho_onedim','unknown','formatted',0
21,'TiC.rho',   'unknown','formatted',0

However, when I used the following steps to get the total charge density, the 
result seemed to be right:

(1)   Construct case.in5 file with cnorm='TOT'.

(2)   Construct lapw5.def:

$ x lapw5 -d

(3)   Change the 'case.clmval' in lapw5.def to 'case.clmsum'.

(4)   Do the calculaton:

$ lapw5 lapw5.def
So, I wonder if the steps above are right and how does the lapw5 works ? Why 
the command 'x lapw5 -d' always generate a lapw5.def with '' 9, 'case.clmval' 
'' no matter cnorm='VAL' or 'TOT' in case.in5 ?

I really appreciate if any suggestions.
Best regards
Haozhi Sha
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[Wien] Error in Parallel HF

[Peeyush kumar kamlesh]

Sir,
I calculated bandstructure bu using less number of k point with hf
potentials. to calculate other properties I created a new k-mesh by the
procedure given in user guide (page No-55), Then run the following command
and get error in "hf error" file: *Error in Parallel HF*

run_lapw -hf -newklist -i 1 -p
hup: Command not found.
 LAPW0 END
 LAPW0 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
LAPW2 - FERMI; weights written
 LAPW2 END
 LAPW2 END
 LAPW2 END
 LAPW2 END
 SUMPARA END
 CORE  END
error in read_cnk: wrong case.vectorhf_old
error in read_cnk: wrong case.vectorhf_old
error in read_cnk: wrong case.vectorhf_old
error in read_cnk: wrong case.vectorhf_old

>   stop error

Kindly guide me.
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Re: [Wien] Error while treating Sm 4f states as core

[Laurence Marks]

Dear Anup,

Getting DFT to come close is going to be a challenge. You may find DOI:
10.1103/PhysRevMaterials.2.025001 useful. Some general comments:

1) In my experience +U is too harsh for 4f electrons. In your case 6eV is
not that far below E_F and may well be in the same energy range as states
for other elements (e.g. O). +U will force the occupied 4f low, the
unoccupied high and this may not be appropriate.

2) The width of the valence region will be too small, because you are not
including core hole effects.

3) The tabulated cross-sections for 4f  (e.g. NIST) are horribly bad --
this is know experimentally but I do not know of any better calculations.

4) There is the problem of Spin-Orbit. One also has to worry about whether
the correct parity of states is in the DFT, it is easy to get the wrong
ones at least in the rare earth scandates.

On Sun, Oct 20, 2019 at 1:49 PM Anup Shakya  wrote:

> Dear Prof. Laurence,
>
> Thank you for your question. I have performed some magnetic measurements
> on the sample for which I am doing DFT calculations, which suggests Sm to
> be in Sm+3 state. At the same time I have performed ARPES measurements on
> the single crystalline material, and from the ARPES measurements (which I
> have performed) and the previous ARPES report on this sample it seems that
> there are no Sm 4f states near the Fermi energy. This also suggests that Sm
> exist in Sm+3 state. Now since Sm+3 state has an energy far below the Fermi
> level around -6 eV and only Sm +2 states lie near the Fermi level (JPS
> Conf. Proc. 3, 017038 (2014). So, I wanted to reproduce the band structure
> by treating Sm 4f as core states and compare the DFT results  and the ARPES
> results. The other reason is that when I am doing GGA+U calculations using
> various values of U, the DFT results are not matching with the observed
> ARPES spectra. Looking forward to hearing from you.
>
> SIncerely,
> Anup Pradhan Sakhya
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>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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[Wien] Error while treating Sm 4f states as core

[Anup Shakya]

Dear Prof. Laurence,

Thank you for your question. I have performed some magnetic measurements on
the sample for which I am doing DFT calculations, which suggests Sm to be
in Sm+3 state. At the same time I have performed ARPES measurements on the
single crystalline material, and from the ARPES measurements (which I have
performed) and the previous ARPES report on this sample it seems that there
are no Sm 4f states near the Fermi energy. This also suggests that Sm exist
in Sm+3 state. Now since Sm+3 state has an energy far below the Fermi level
around -6 eV and only Sm +2 states lie near the Fermi level (JPS Conf.
Proc. 3, 017038 (2014). So, I wanted to reproduce the band structure by
treating Sm 4f as core states and compare the DFT results  and the ARPES
results. The other reason is that when I am doing GGA+U calculations using
various values of U, the DFT results are not matching with the observed
ARPES spectra. Looking forward to hearing from you.

SIncerely,
Anup Pradhan Sakhya
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[Wien] Error while treating Sm 4f states as core

[Anup Shakya]

Dear Prof, Blaha,

Actually, I had rectified the above mistake just after posting the question
and performed the calculations using
3   -1.00   0. CONT 1
but I got the same error. I have not increased the value from -1 but will
try to do so as per your suggestions.

Sincerely,
Anup Pradhan Sakhya
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Re: [Wien] Error while treating Sm 4f states as core

[Laurence Marks]

I will ask why you consider it critical to put 4f electrons in the core.
While there are some cases when they are isolated, there are others when
this is not the case. By forcing them into the core you are deciding what
the results should be which is very, very bad science.

On Sun, Oct 20, 2019 at 9:47 AM Anup Shakya  wrote:

> Dear Xavier,
>
> Thank you for the suggestion. I have actually performed GGA+U calculations
> using various values of U.  But even with U = 6eV, Sm 4f states lies at an
> energy of -0.6 eV which shifts a bit to -0.7 eV when I increase the U to 10
> eV.  There are some papers in the literature where people have performed
> the calculations by keeping the rare earth 4f states in the core region
> using VASP.  A recent example for Pr is shown here in this paper (Phys.
> Rev. B *99*, 245131). I had previously performed calculations by treating
> rare earth 4f states in the core region using VASP which is pretty easy as
> there is already a defined pseudo potential for this specific purpose only.
> But since I don't have access to VASP right now I want to know whether this
> can be done with Wien2k also or not? Any suggestions would be much
> appreciated.
>
> Sincerely,
> Anup Pradhan Sakhya
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>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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Re: [Wien] Error while treating Sm 4f states as core

[Peter Blaha]

Your problem is in case.in1


In case.in1, I changed the value for 
Sm 4f states from


3    0.30     0.0010 CONT 1
to
3   -1.00   0.0010 CONT 1,
so that the Sm 4f states will not be found by lapw1.


Did you look into case.scf1 (and case.scf2) ?

I very much doubt that with this line you will remove the valence 4f states.

The   "0.0010" means that lapw1 "searches" for the 4f resonance and your 
  -1.0 is only a starting energy for the search.


You must change the 0.001 to 0.000. For security I'd also change the 
energy parameter from -1 to -3 (or alternatively to +3.0)


PS: Make sure you use WIEN2k_19.1. Otherwise the potential extension in 
lcore beyond the sphere has a problem.




After that in case.in2 I removed 5 electrons and reduced the number NE
TOT             (TOT,FOR,QTL,EFG,FERMI)
    -12.0    31.0   0.50 0.05  1   EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave

from 31 to 26 as follows:

OT             (TOT,FOR,QTL,EFG,FERMI)
    -12.0    26.0   0.50 0.05  1   EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave
After this I ran dstart first and then did a normal scf run. For the 
first 39 cycles there was no problem but then an error came in the 40th 
scf cycle as follows:


LAPW2 - FERMI; weights written
L2main - QTL-B Error
L2main - QTL-B Error

cat *.error
  'l2main' - QTL-B.GT.15., Ghostbands, check scf files
  'l2main' - QTL-B.GT.15., Ghostbands, check scf files

lse
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_29.error
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_2.error
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_30.error
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_31.error
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_32.error
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_33.error
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_34.error
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_35.error
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_36.error

:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.0628473771
I followed previous threads and then tried everything as suggested by 
Prof. Blaha in the link as follows:
http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html. But I have not 
been able to overcome this problem.


I have two questions.

1) Is there any mistake in the steps which I have performed for treating 
Sm 4f as core states. Should I do spin polarized calculations?


2) If there is no problems with my steps, then how should I overcome 
this error. I have tried everything possible from my side. I would be 
grateful if anyone in the forum could help me to overcome this problem. 
If you need any more information, please let me know. Looking forward to 
hearing from you.


Sincerely,
Anup Pradhan Sakhya (Ph.D.)
Visiting Post-Doctoral Fellow
DCMP, TIFR, Mumbai
Alternative Email:anup.sak...@tifr.res.in 

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--
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: 
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[Wien] Error while treating Sm 4f states as core

[Anup Shakya]

Dear Xavier,

Thank you for the suggestion. I have actually performed GGA+U calculations
using various values of U.  But even with U = 6eV, Sm 4f states lies at an
energy of -0.6 eV which shifts a bit to -0.7 eV when I increase the U to 10
eV.  There are some papers in the literature where people have performed
the calculations by keeping the rare earth 4f states in the core region
using VASP.  A recent example for Pr is shown here in this paper (Phys.
Rev. B *99*, 245131). I had previously performed calculations by treating
rare earth 4f states in the core region using VASP which is pretty easy as
there is already a defined pseudo potential for this specific purpose only.
But since I don't have access to VASP right now I want to know whether this
can be done with Wien2k also or not? Any suggestions would be much
appreciated.

Sincerely,
Anup Pradhan Sakhya
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Re: [Wien] Error while treating Sm 4f states as core

[Xavier Rocquefelte]

Dear Anup,

The method you want to use is an "old" one which is now not anymore 
used, except if you really have no other choice.


It is preferred to use an Hubbard (or an on-site hybrid) correction 
which will allow to correct the DFT error concerning the treatment of 
the 4f states of Sm.


I recommend you to redo the calculation using LDA+U or GGA+U with a 
large U value. Look at the litterature of previous DFT+U calculations 
for Sm. I imagine that a value of about 8 eV should do the job if you 
don't need an exact position of the 4f states but just want to push them 
in the semi-core region. In such a case, you will have to do 
spin-polarized calculations.


Best regards

Xavier

Le 19/10/2019 à 17:45, Anup Shakya a écrit :

Dear All,

I am trying to perform non-magnetic calculations for SmBi treating Sm 
4f electrons in the core region. I have followed the example given for 
Yb by Prof. Blaha. The steps that I have performed are as follows.


I performed a normal non-magnetic scf calculation using run_lapw and 
from there found out where the Sm 4f states are from the case. scf 
file. In case.inc file, I added two lines 4, 3, 5 and 4, -4, 0, (to 
keep Sm 4f 5/2 and Sm 4f 7/2 states in the core and since Sm in +3 
configuration has 5 electrons, so I have kept the occupations no as 5 
for Sm 4f 5/2 and 0 for Sm 4f 7/2) increased the number of orbitals 
from 14 to 16 and added a downward shift of 0.6 Ry. In case.in1, I 
changed the value for Sm 4f states from


3    0.30     0.0010 CONT 1
to
3   -1.00   0.0010 CONT 1,
so that the Sm 4f states will not be found by lapw1.
After that in case.in2 I removed 5 electrons and reduced the number NE
TOT             (TOT,FOR,QTL,EFG,FERMI)
   -12.0    31.0   0.50 0.05  1   EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave

from 31 to 26 as follows:

OT             (TOT,FOR,QTL,EFG,FERMI)
   -12.0    26.0   0.50 0.05  1   EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave
After this I ran dstart first and then did a normal scf run. For the 
first 39 cycles there was no problem but then an error came in the 
40th scf cycle as follows:


LAPW2 - FERMI; weights written
L2main - QTL-B Error
L2main - QTL-B Error

cat *.error
 'l2main' - QTL-B.GT.15., Ghostbands, check scf files
 'l2main' - QTL-B.GT.15., Ghostbands, check scf files

lse
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_29.error
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_2.error
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_30.error
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_31.error
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_32.error
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_33.error
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_34.error
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_35.error
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_36.error

:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.0628473771
I followed previous threads and then tried everything as suggested by 
Prof. Blaha in the link as follows:
http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html. But I have 
not been able to overcome this problem.


I have two questions.

1) Is there any mistake in the steps which I have performed for 
treating Sm 4f as core states. Should I do spin polarized calculations?


2) If there is no problems with my steps, then how should I overcome 
this error. I have tried everything possible from my side. I would be 
grateful if anyone in the forum could help me to overcome this 
problem. If you need any more information, please let me know. Looking 
forward to hearing from you.


Sincerely,
Anup Pradhan Sakhya (Ph.D.)
Visiting Post-Doctoral Fellow
DCMP, TIFR, Mumbai
Alternative Email:anup.sak...@tifr.res.in 



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Univ Rennes - CNRS - UMR6226, France
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ICAMM2019 : VASP Workshop and International Materials Modelling Conf
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icamm2019.sciencesconf.org  : Registration opening soon, see you there!

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