date:20150914

[Wien] Need your help

2015-09-14 Thread sikander Azam

Dear All
I am doing initialization but I got the following problem, please help me
in this regard.
Sikander

:WARNING: 2.424  Au   CORE electrons leak out of MT-sphere 
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy

:WARNING: 2.424  Au   CORE electrons leak out of MT-sphere 
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy

:WARNING: 2.424  Au   CORE electrons leak out of MT-sphere 
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy

:WARNING: 1.239  Ag   CORE electrons leak out of MT-sphere 
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy

:WARNING: 1.239  Ag   CORE electrons leak out of MT-sphere 
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy
LSTART ENDS
1.399u 0.062s 0:06.52 22.2% 0+0k 2144+3168io 10pf+0w
WARNING:   2.424 Au   CORE electrons leak out of MT-sphere 
WARNING:   2.424 Au   CORE electrons leak out of MT-sphere 
WARNING:   2.424 Au   CORE electrons leak out of MT-sphere 
WARNING:   1.239 Ag   CORE electrons leak out of MT-sphere 
WARNING:   1.239 Ag   CORE electrons leak out of MT-sphere 
   check case.outputst how much core charge leaks out
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Re: [Wien] Need your help

2015-09-14 Thread Laurence Marks

99% certain that you have an error in your lattice parameters, confusing
Angstroms and Atomic Units. You probably have RMTs of about 1.2 because you
used 4.0 au for the lattice parameter.

On Mon, Sep 14, 2015 at 7:40 AM, sikander Azam 
wrote:

> Dear All
> I am doing initialization but I got the following problem, please help me
> in this regard.
> Sikander
>
> :WARNING: 2.424  Au   CORE electrons leak out of MT-sphere 
> :WARNING: touch .lcore and run scf-cycle with core density
> superposition
> :WARNING: Or: rerun lstart with lower E-core separation energy
>
> :WARNING: 2.424  Au   CORE electrons leak out of MT-sphere 
> :WARNING: touch .lcore and run scf-cycle with core density
> superposition
> :WARNING: Or: rerun lstart with lower E-core separation energy
>
> :WARNING: 2.424  Au   CORE electrons leak out of MT-sphere 
> :WARNING: touch .lcore and run scf-cycle with core density
> superposition
> :WARNING: Or: rerun lstart with lower E-core separation energy
>
> :WARNING: 1.239  Ag   CORE electrons leak out of MT-sphere 
> :WARNING: touch .lcore and run scf-cycle with core density
> superposition
> :WARNING: Or: rerun lstart with lower E-core separation energy
>
> :WARNING: 1.239  Ag   CORE electrons leak out of MT-sphere 
> :WARNING: touch .lcore and run scf-cycle with core density
> superposition
> :WARNING: Or: rerun lstart with lower E-core separation energy
> LSTART ENDS
> 1.399u 0.062s 0:06.52 22.2% 0+0k 2144+3168io 10pf+0w
> WARNING:   2.424 Au   CORE electrons leak out of MT-sphere 
> WARNING:   2.424 Au   CORE electrons leak out of MT-sphere 
> WARNING:   2.424 Au   CORE electrons leak out of MT-sphere 
> WARNING:   1.239 Ag   CORE electrons leak out of MT-sphere 
> WARNING:   1.239 Ag   CORE electrons leak out of MT-sphere 
>check case.outputst how much core charge leaks out
>
>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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Re: [Wien] basic query for band gap

2015-09-14 Thread Dr. K. C. Bhamu

Dear Prof Blaha and others users
I want any comment on below mentioned query.



Dear Users
> I was reading a paper "Vol 17 No 11, November 2008, Chinese Physics
> B, First-principle study of native defects in CuScO2 and CuYO2".
> In which, at the page no 3 paragraph 2 on right panel authors said that
>
> "For the previous calculation of several similar compounds, Yanagi et al
> [4] suggested that the *fundamental band gap of CuAlO2 was at Γ point*;
> Nie et al [3] suggested that the fundamental band gap of CuMO2(M = Ga, In)
> was at Γ point. *However their calculations show that the fundamental
> band gap of CuAlO2 is at point L instead of Γ point*".
>
> My simple query is that how a calculation differs by computed energy band
> gap diagram as the authors mentioned (highlighted region) on one side
> fundamental band gap of CuAlO2 is at Gamma point while simultaneously they
> said that calculations show that the band gap of CuAlO2 is at L point
> instead of gamma point.
>
> Any explanation?
>
> Sincerely
> Bhamu
>
>
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Re: [Wien] Diference in EFG values

2015-09-14 Thread Stefaan Cottenier



First guess (assuming everything is numerically converged): do you 
consider the same electrons as valence electrons both in vasp and wien2k 
? It could happen that a 'semicore' state is taken as valence in wien2k 
and core in vasp. As long as the EFG contribution of these states are 
small, wien2k and vasp will show no differences. But if you hit a 
crystal structure where these states have a larger EFG contribution, 
then the differences will show up.


You can find out whether or not this is the case by (1) explicitly 
taking the same core/valence assignment in both codes, or (2) examining 
the contribution to the EFG of all different oribitals (or regions of 
the DOS). See http://www.wien2k.at/reg_user/faq/efg2.pdf (top of page 9) 
for the procedure to follow in wien2k.


No warranty, just a guess...

Stefaan


Op 14/09/2015 om 15:53 schreef Muhammad Sajjad:

Dear Users

I run some test calculations for EFG values for different compounds 
(Sc2O3, In, SmCo5). Their EFG values (computed with VASP) are in 
agreement with that of previous values. Then I computed the EFG values 
with WIEN2K and are in strong agreement with previous as well as VASP 
values.



But the EFG values for anti-ferromagnetic Ba2CoGe2O7 do not agree with 
that of VASP values (no previous study available). Actually for Ge and 
O they agree *but for Co and Ba WIEN2K computed values are almost 
double*. Could you please guide me where the problem is? I am drawing 
a table containing the EFG values and also attaching the structure file.


WIEN2K calculated values



VASP calculated values

 V_zz (V/m^2 )

Co1 13.22

Co2 13.20

Ba  -15.02

Ge   7.49

O1   9.32

O2   9.93

O3   9.42



  V_zz (V/m^2 )

Co1 5.97

Co2 5.97

Ba  -8.55

Ge   7.54

O1   9.73

O2 10.35

O3 9.00




Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.


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--
Stefaan Cottenier
Center for Molecular Modeling (CMM) &
Department of Materials Science and Engineering (DMSE)
Ghent University
Technologiepark 903
BE-9052 Zwijnaarde
Belgium

http://molmod.ugent.be
http://www.ugent.be/ea/dmse/en
email: stefaan.cotten...@ugent.be

my conference talks on Youtube: http://goo.gl/P2b1Hs

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Re: [Wien] Diference in EFG values

2015-09-14 Thread Peter Blaha

And of course, make sure that the same DFT functionals are used (not 
comparing DFT+U and DFT alone. This could explain the differences on Co.


PS: In addition, I'd make sure that the basic "electronic structure" is 
identical (magnetic moments, DOS, bands, ...)


On 09/14/2015 04:07 PM, Stefaan Cottenier wrote:


First guess (assuming everything is numerically converged): do you
consider the same electrons as valence electrons both in vasp and wien2k
? It could happen that a 'semicore' state is taken as valence in wien2k
and core in vasp. As long as the EFG contribution of these states are
small, wien2k and vasp will show no differences. But if you hit a
crystal structure where these states have a larger EFG contribution,
then the differences will show up.

You can find out whether or not this is the case by (1) explicitly
taking the same core/valence assignment in both codes, or (2) examining
the contribution to the EFG of all different oribitals (or regions of
the DOS). See http://www.wien2k.at/reg_user/faq/efg2.pdf (top of page 9)
for the procedure to follow in wien2k.

No warranty, just a guess...

Stefaan


Op 14/09/2015 om 15:53 schreef Muhammad Sajjad:

Dear Users

I run some test calculations for EFG values for different compounds
(Sc2O3, In, SmCo5). Their EFG values (computed with VASP) are in
agreement with that of previous values. Then I computed the EFG values
with WIEN2K and are in strong agreement with previous as well as VASP
values.


But the EFG values for anti-ferromagnetic Ba2CoGe2O7 do not agree with
that of VASP values (no previous study available). Actually for Ge and
O they agree *but for Co and Ba WIEN2K computed values are almost
double*. Could you please guide me where the problem is? I am drawing
a table containing the EFG values and also attaching the structure file.

WIEN2K calculated values



VASP calculated values

 V_zz (V/m^2 )

Co1 13.22

Co2 13.20

Ba  -15.02

Ge   7.49

O1   9.32

O2   9.93

O3   9.42



  V_zz (V/m^2 )

Co1 5.97

Co2 5.97

Ba  -8.55

Ge   7.54

O1   9.73

O2 10.35

O3 9.00




Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.


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--
Stefaan Cottenier
Center for Molecular Modeling (CMM) &
Department of Materials Science and Engineering (DMSE)
Ghent University
Technologiepark 903
BE-9052 Zwijnaarde
Belgium

http://molmod.ugent.be
http://www.ugent.be/ea/dmse/en
email:stefaan.cotten...@ugent.be

my conference talks on Youtube:http://goo.gl/P2b1Hs



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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/staff/tc_group_e.php
--
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[Wien] Incomplete DOS

2015-09-14 Thread delamora

Dear WIEN2k Users,
This seems to be an old problem, see the Mail Archive 2013-02-22 
"Incomplete DOS", but I do not know how to solve.

I am doing Pd;
FCC a=b=c=3.89A
But when I plot DOS it does not reach Ef.
Following the suggestions of the <2013-02-22 "Incomplete DOS"> discussion
I put in 
  Pd.in1;
***
 00.30  0.000 CONT 1
K-VECTORS FROM UNIT:4   -9.0   15.080   emin / de (emax=Ef+de) / nband
***
I increased the "de" to 15 and in a second run I increased "nbands" from 37 to 
80
and in
  Pd.int
***
Pd #Title
 -0.50   0.002   15.500  0.003   #Emin, DE, Emax, Gauss-Broad
  8   N   0.000 #Number of DOS-cases,G/L/B broadening (Ry)
 **
"Emax" was increased to 15.5

In spite of these changes the DOS does not reach Ef.
On the other hand, when I replace 1/4 of Pd by Ag; Pd3Ag, there is no problem 
in the DOS.

  Thanks

Pablo
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Re: [Wien] Incomplete DOS

2015-09-14 Thread delamora

I want to add that the DOS plotting for the Pd case is quite strange;
The system is magnetic, if I plot spin up, then the y coordinates are [0:1], 
the same happens if I plot both up and dn spin in the same plot, but when I put 
"with negative spin-dn DOS" then the y-coordinates are [-1:1], but the negative 
plot does not appear.
This problem I have seen in other systems.
(I have Fedora and the latest WIEN2k)

 Saludos

 Pablo

De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de delamora 

Enviado: lunes, 14 de septiembre de 2015 10:01 p. m.
Para: A Mailing list for WIEN2k users
Asunto: [Wien] Incomplete DOS

Dear WIEN2k Users,
This seems to be an old problem, see the Mail Archive 2013-02-22 
"Incomplete DOS", but I do not know how to solve.

I am doing Pd;
FCC a=b=c=3.89A
But when I plot DOS it does not reach Ef.
Following the suggestions of the <2013-02-22 "Incomplete DOS"> discussion
I put in
  Pd.in1;
***
 00.30  0.000 CONT 1
K-VECTORS FROM UNIT:4   -9.0   15.080   emin / de (emax=Ef+de) / nband
***
I increased the "de" to 15 and in a second run I increased "nbands" from 37 to 
80
and in
  Pd.int
***
Pd #Title
 -0.50   0.002   15.500  0.003   #Emin, DE, Emax, Gauss-Broad
  8   N   0.000 #Number of DOS-cases,G/L/B broadening (Ry)
 **
"Emax" was increased to 15.5

In spite of these changes the DOS does not reach Ef.
On the other hand, when I replace 1/4 of Pd by Ag; Pd3Ag, there is no problem 
in the DOS.

  Thanks

Pablo
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Re: [Wien] basic query for band gap

2015-09-14 Thread McLeod, John

May I suggest if you have a query related to a specific paper (especially a 
paper that does not involve WIEN2k...) you try contacting the corresponding 
author of that paper directly?

Then may I also suggest that you review the appropriate references?

I looked at the three papers briefly, and it seems there is no contradiction, 
just some misinterpretation.

The two references, Nie and Yanagi, both explicitly discuss the DIRECT band gap 
at the conduction band MINIMUM, which in both cases occurs at the gamma-point.

The CPB paper discusses the MINIMUM DIRECT band gap, which occurs at the 
L-point in those compounds.

Look at the band structure diagrams (Figure 1 in the CPB paper, Figure 2a in 
Nie's paper, and Figure 5a in Yanagi's paper) and you will see what the 
respective authors are talking about.

Regards,
-John


On 9/14/2015 8:55 PM, Dr. K. C. Bhamu wrote:
Dear Prof Blaha and others users
I want any comment on below mentioned query.



Dear Users
I was reading a paper "Vol 17 No 11, November 2008, Chinese Physics B, 
First-principle study of native defects in CuScO2 and CuYO2".
In which, at the page no 3 paragraph 2 on right panel authors said that

"For the previous calculation of several similar compounds, Yanagi et al [4] 
suggested that the fundamental band gap of CuAlO2 was at ? point; Nie et al [3] 
suggested that the fundamental band gap of CuMO2(M = Ga, In) was at ? point. 
However their calculations show that the fundamental band gap of CuAlO2 is at 
point L instead of ? point".

My simple query is that how a calculation differs by computed energy band gap 
diagram as the authors mentioned (highlighted region) on one side fundamental 
band gap of CuAlO2 is at Gamma point while simultaneously they said that 
calculations show that the band gap of CuAlO2 is at L point instead of gamma 
point.

Any explanation?

Sincerely
Bhamu





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[Wien] Need your help

2015-09-14 Thread sikander Azam

Dear all
I did the calculations for SnS2, this gives me the band gap above 1.0 eV.
But when I do the superstitial doping i.e. dope P/Se/Te i get the metallic
nature.
Why?
Please help me in this regards
sikander
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[Wien] Need your help

Re: [Wien] Need your help

Re: [Wien] basic query for band gap

Re: [Wien] Diference in EFG values

Re: [Wien] Diference in EFG values

[Wien] Incomplete DOS

Re: [Wien] Incomplete DOS

Re: [Wien] basic query for band gap

[Wien] Need your help

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