[Pw_forum] building surfaces using gdis

[Winfred Mulwa]

Dear all
I am trying to build surfaces using gdis and it shows i am not getting
there. Kindly, is there any one with an idea on how to go about it??
Kind regards
Dr. Mulwa Winfred.
Computational Material Science,
University of Eldoret,
Kenya.
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[Pw_forum] Cu_1d states at VBM

[Winfred Mulwa]

Dear all,
I have doped ZnAl2O4 with Cu, and i realized that O_2p and Cu_1d appeared
at the valence band maximum. Is this right or i need to repeat my
calculations? Please somebody help.
Regards
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.
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Re: [Pw_forum] oxygen gas cif file

[Winfred Mulwa]

Thank you so much Giovanni
Kind regards

On Wed, Oct 26, 2016 at 12:36 PM, Giovanni Cantele <
giovanni.cant...@spin.cnr.it> wrote:

> Unless I miss something, CIF stands for Crystallographic Information File
>  and is intended for represent crystal structures. The O2 molecule is not a
> crystal but can be represented,
> within a plane wave code, with the supercell approach, where as fictitious
> periodic crystal of non-interacting units is set up. See, for example,
> http://qe-forge.org/pipermail/pw_forum/2008-December/085479.html
>
> Giovanni
>
>
> On 26 Oct 2016, at 12:27, Winfred Mulwa <mulwawinf...@gmail.com> wrote:
>
> Dear all,
> I want to calculate the chemical potential of O2 . Somebody please help me
> with the cif file of oxygen gas. Thank you so much.
> Kind regards
> Mulwa Winfred.
> D Phil Student, Computational Material Science Group,
> University of the Free State - QwaQwa,
> South Africa.
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>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cant...@spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.na.infn.it/~cantele
>
>
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D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
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[Pw_forum] oxygen gas cif file

[Winfred Mulwa]

Dear all,
I want to calculate the chemical potential of O2 . Somebody please help me
with the cif file of oxygen gas. Thank you so much.
Kind regards
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.
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Re: [Pw_forum] substitution of positive charge into a negative charge.

[Winfred Mulwa]

Thank you so much. I appreciate your response.
Kind regards.


On Tue, Oct 18, 2016 at 4:54 PM, Mostafa Youssef  wrote:

> Dear Mulwa Winfred,
>
> Substituting cations such as Nd3+ on anion site (O-site) in TiO2 is not
> expected to be favorable energetically. One good reason  comes from the
> simple ionic picture. Nd3+ will repel the surrounding Ti4+.
>
> However, in spite of this I doubt the value of 634 eV.  Recall that
> calculating the formation energy of Nd defects in TiO2 requires a reference
> state for Nd; for example Nd2O3.
>
> Regards,
> Mostafa Youssef
>
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[Pw_forum] substitution of positive charge into a negative charge.

[Winfred Mulwa]

Dear all,
I am working on Ti02, doped with Nd3+ as well as Tm3+ . When i put the
dopant in the Ti site, the formation energy is between -1 and +1 eV. When i
put the dopant in the O site, the formation energy is very high at 634 eV.
please someone help me, what could be the cause of this high formation
energy.
Kind regards
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.
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[Pw_forum] x-axis of an emission spectrum

[Winfred Mulwa]

Dear all,
please, somebody tell me what comes in the x-axis in order to determine
emission spectrum of a system.
Regards
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.
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[Pw_forum] Emission spectrum in quantum espresso

[Winfred Mulwa]

Dear all,
I have been able to get absorption spectrum from executing epsilon.x, i now
want to get the emission spectrum. Please is there anybody with an idea of
what i should do to get the emission spectrum? Thank you so much.
Kind regards
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.
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[Pw_forum] set_hubbard_l.f90 and tabd.f90 files

[Winfred Mulwa]

Dear all,
I want to check if Ti is in the list of known atoms for the  +u functional.
Can anyone advise me on where the above named files are located in the
current espresso distribution.
Regards
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.
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[Pw_forum] Hubbard term U in optical properties

[Winfred Mulwa]

Dear all,
I am calculating the optical properties of Gd doped anatase TiO2. My
question is,
should i include the value of U in my input file.
Thank you in advance
Regards
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.
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[Pw_forum] Dielectric constant of ZnAl2O4:Cu

[Winfred Mulwa]

Dear all,
I would wish to calculate the dielectric constant of ZnAl2O4:Cu. I have run
the scf calculation which is the first part of optical properties. My
question is, what should i include in the input file so that i can get the
dielectric constant from -2 to 2 charges.
Kind regards
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.
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[Pw_forum] LDA, Normconserving Pseudo potentials for Zinc, sulphur and europium in QE

[Winfred Mulwa]

Dear all,
I have used Eu.pz-sp-hgh.UPF pseudo potential in my Zns:Eu calculation, but
i did not get Eu states after running projwfc.x. Please if you have the
above named pseudo potentials which can be used in QE, help me please.
Kind regards
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.
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Re: [Pw_forum] LiBaBO3 input file

[Winfred Mulwa]

Thank you so much Nicola. I will exactly do that.

Kind regards

On Mon, Sep 21, 2015 at 4:08 PM, Nicola Marzari <nicola.marz...@epfl.ch>
wrote:

>
>
> Dear Mulwa,
>
>
> I presume it's a ABO3 perovskite? I.e. 3 species, not 4? (you wrote
> LiBaBO3).
> If the case, you might get some inspiration from the input files for
> BaTiO3,
> in Lab 3 from
>
>
> http://ocw.mit.edu/courses/materials-science-and-engineering/3-320-atomistic-computer-modeling-of-materials-sma-5107-spring-2005/labs/
>
> But, in truth, you really need to work with your supervisor, or at the
> very least follow
> some of the lectures above or the material from
> http://www.quantum-espresso.org/tutorials/
> to make some progress.
>
> Note that ASESMA will organize a school in the summer of 2016
> to which you could apply (here - but not set or advertised yet -
> http://asesma.org/)
>
> nicola
>
>
>
> On 21/09/2015 10:00, Winfred Mulwa wrote:
> > Dear all,
> > I am trying to come up with a LiBaBO3 input file. Please somebody help
> > me on how to combine the three species in the input file.
> > Kind regards
> > Mulwa Winfred.
> > D Phil Student, Computational Material Science Group,
> > University of the Free State - QwaQwa,
> > South Africa.
> >
> >
> > ___
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>
> --
> --
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
> http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
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D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
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[Pw_forum] LiBaBO3 input file

[Winfred Mulwa]

Dear all,
I am trying to come up with a LiBaBO3 input file. Please somebody help me
on how to combine the three species in the input file.
Kind regards
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.
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[Pw_forum] Hubbard term in optical properties

[Winfred Mulwa]

Dear all,
I am running the optical properties of ZnS using QE. My queestion is, do i
have to include the value of U in the input file?
Regards
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.
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[Pw_forum] APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)

[Winfred Mulwa]

Dear all,
I am doing a relax calculation on TiO2:Er, the calculation stops with the
above named error. Please somebody to help me. Where did i go wrong?
Attached is the input as well as the output files.
Kind regards
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.


Er-2pcnt.in
Description: Binary data


Er-2pcnt.out
Description: Binary data
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[Pw_forum] cif to pwi

[Winfred Mulwa]

Dear all,
please somebody help me get a supercell of  100 atoms in  pwi  format
from the attached  cif   file.
Kind regards
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.


win3.cif
Description: application/vnd.multiad.creator.cif
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Re: [Pw_forum] Convergence

[Winfred Mulwa]

Thank you so much
Kind regards

On Sun, Jun 7, 2015 at 6:01 AM, Mehmet Topsakal <mtops...@umn.edu> wrote:

> Dear Milwa,
>
> Erbium has f-electrons and they are very tough in DFT calculations.
>
> See http://cms.mpi.univie.ac.at/vasp/vasp/_elements_I.html
> and
> http://www.vlab.msi.umn.edu/resources/repaw/paper.pdf
>
> You need to switch magnetization on (nspin=2)
> Maybe you need to add U.
> Also you need to control occupations using starting_ns_eigenvalue tag (
> http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp199024
> )
>
> For Er, you should use this potential:
> http://www.vlab.msi.umn.edu/resources/repaw/Er/index.shtml
>
> Good luck
>
> On Sat, Jun 6, 2015 at 1:22 AM, Winfred Mulwa <mulwawinf...@gmail.com>
> wrote:
>
>> Dear all,
>> I am doing the optical properties of TiO2 doped with Erbium, but my scf
>> calculation
>> is not converging. Please some body help. Attached is the input file.
>> Kind regards
>> Mulwa Winfred.
>> D Phil Student, Computational Material Science Group,
>> University of the Free State - QwaQwa,
>> South Africa.
>>
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>
>
>
> --
> Mehmet Topsakal
> Chemical Engineering and Materials Science,
> University of Minnesota, Postdoctoral Associate,
> www.researchgate.net/profile/Mehmet_Topsakal
>
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[Pw_forum] Convergence

[Winfred Mulwa]

Dear all,
I am doing the optical properties of TiO2 doped with Erbium, but my scf
calculation
is not converging. Please some body help. Attached is the input file.
Kind regards
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.


ana3.scf.in
Description: Binary data
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[Pw_forum] task # 0 from grid_build : error # 16 non unifrom kpt grid

[Winfred Mulwa]

Dear all,
I am doing an epislon.x calculation using eps.in input file attached and i
get the above mentioned error. Please somebody help, how do i solve the
error?
Kind regards
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.


eps.in
Description: Binary data


ana.scf.in
Description: Binary data


ana.scf.out
Description: Binary data
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[Pw_forum] ZnAlO4 Band gap

[Winfred Mulwa]

Dear all,
I am calculating the band gap of ZnAlO4 using the attached inputfile.
My results show a band gap of 10eV compared to experimental value of 3.8eV.
Please somebody tell me where i went wrong.
Regards
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.


sv.bands.in
Description: Binary data
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[Pw_forum] Convergence in ZnAlO4

[Winfred Mulwa]

Dear all,
I am running an  scf calculation on the attached input file, but its
not converging even after changing several parameters.
Please somebody help me to identify the problem.
Regards
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.


ZnAlO4.scf.in
Description: Binary data
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[Pw_forum] Reflectivity data from epsi.dat or epsr.dat

[Winfred Mulwa]

Dear all,
Please somebody to help me. How do i get the reflectivity data
from epsi.dat or epsr.dat after executing epsilon.x
Regards
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.
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Re: [Pw_forum] cif to pwi

[Winfred Mulwa]

>  
> electron_maxstep = 200
> conv_thr = 1.0D-7
>   diago_thr_init = 1e-4
>  startingpot = 'atomic'
>  startingwfc = 'atomic'
>  mixing_mode = 'plain'
>  mixing_beta = 0.5
>  mixing_ndim = 8
>  diagonalization = 'david'
>  /
> 
> ion_dynamics = 'bfgs'
>  /
>
> ATOMIC_SPECIES
>Zn   65.39  Zn.pw86pbe-n-kjpaw_psl.1.0.0.UPF
>Al   26.981500  Al.pw86pbe-n-kjpaw_psl.1.0.0.UPF
> O   15.999400  O.pw86pbe-n-kjpaw_psl.1.0.0.UPF
>
> ATOMIC_POSITIONS crystal
> Zn  0.125000  0.125000  0.125000
> Zn  0.125000  0.625000  0.625000
> Zn  0.625000  0.125000  0.625000
> Zn  0.625000  0.625000  0.125000
> Zn  0.875000  0.375000  0.375000
> Zn  0.875000  0.875000  0.875000
> Zn  0.375000  0.375000  0.875000
> Zn  0.375000  0.875000  0.375000
> Al  0.50  0.50  0.50
> Al  0.50  0.00  0.00
> Al  0.00  0.50  0.00
> Al  0.00  0.00  0.50
> Al  0.25  0.00  0.75
> Al  0.25  0.50  0.25
> Al  0.75  0.00  0.25
> Al  0.75  0.50  0.75
> Al  0.00  0.25  0.75
> Al  0.00  0.75  0.25
> Al  0.50  0.25  0.25
> Al  0.50  0.75  0.75
> Al  0.25  0.75  0.00
> Al  0.25  0.25  0.50
> Al  0.75  0.75  0.50
> Al  0.75  0.25  0.00
>  O  0.264400  0.264400  0.264400
>  O  0.264400  0.764400  0.764400
>  O  0.764400  0.264400  0.764400
>  O  0.764400  0.764400  0.264400
>  O  0.014400  0.235600  0.514400
>  O  0.014400  0.735600  0.014400
>  O  0.514400  0.235600  0.014400
>  O  0.514400  0.735600  0.514400
>  O  0.485600  0.764400  0.985600
>  O  0.485600  0.264400  0.485600
>  O  0.985600  0.764400  0.485600
>  O  0.985600  0.264400  0.985600
>  O  0.764400  0.485600  0.985600
>  O  0.764400  0.985600  0.485600
>  O  0.264400  0.485600  0.485600
>  O  0.264400  0.985600  0.985600
>  O  0.235600  0.014400  0.514400
>  O  0.235600  0.514400  0.014400
>  O  0.735600  0.014400  0.014400
>  O  0.735600  0.514400  0.514400
>  O  0.735600  0.235600  0.235600
>  O  0.735600  0.735600  0.735600
>  O  0.235600  0.235600  0.735600
>  O  0.235600  0.735600  0.235600
>  O  0.014400  0.514400  0.235600
>  O  0.014400  0.014400  0.735600
>  O  0.514400  0.514400  0.735600
>  O  0.514400  0.014400  0.235600
>  O  0.485600  0.985600  0.764400
>  O  0.485600  0.485600  0.264400
>  O  0.985600  0.985600  0.264400
>  O  0.985600  0.485600  0.764400
>
> K_POINTS automatic
> 2  2  2   0 0 0
>
> CELL_PARAMETERS
> 15.27919160755835  0.00  0.00
>  0.

[Pw_forum] cif to pwi

[Winfred Mulwa]

Dear all,
Please somebody help, how do i convert the attached cif file
to pwi.
Regards
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.


win3.cif
Description: application/vnd.multiad.creator.cif
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[Pw_forum] Optical properties in Quantum Espresso

[Winfred Mulwa]

Dear all,
Please somebody assist, how do i get optical properties of
a system using quantum espresso?
Regards
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.
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[Pw_forum] Y2O2S inputfile

[Winfred Mulwa]

Dear all,
I am trying to get the input file of a unit cell of
yttrium oxide sulfide. Please somebody assist
me on how to go about it or if you have a sample
of Y2O2S you can send it to me. I will appreciate
so much.
Regards
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.
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[Pw_forum] nearest neighbor test

[Winfred Mulwa]

Dear all,
I am doing a 5% doping of TiO2 with Cr in a 72 atom cell.
please some body to explain to me how i can contact the
nearest neighbor test in order to get the best substitution site
please.
Regards
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.
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[Pw_forum] nscf not converging at high doping level

[Winfred Mulwa]

Dear all,
I am doing DOS calculations at different doping levels in a 72 atom
supercell.
At 1% doping, the nscf calculation converges very well but at 2% doping,
the
calculation stops at the band structure calculation point  with no error.
Somebody assist, what might be the problem. Attached is the input file.
Regards.
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.


ana2.nscf.in
Description: Binary data
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Re: [Pw_forum] too many states in PDOS

[Winfred Mulwa]

Thank you so much. It has worked.
Regards

On Thu, Feb 26, 2015 at 1:13 PM, Guido Fratesi <frat...@mater.unimib.it>
wrote:

> Dear Winfred,
>
> there is nothing wrong in what you are plotting. Indeed, with many atoms
> and many electrons the density of states increases and, in other words,
> "states do pack together".
>
> Eventually, in general you want to smoothen out your result so to
> recover something which is closer to the physically relevant limit of
> (supposing you are modeling a bulk system) infinitely large system, for
> which the contribution of individual states would generally be hidden in
> the system's continuum (think to exceptions like states in gaps). Or you
> want to take the DOS with a finite resolution. In both cases one smears
> out the results by attributing to each state a given width (degauss).
>
> Also check that the number of energy points in your plot is consistent
> with the width: i.e., you should have a spacing between the points which
> is smaller than the width of the peaks.
>
> HTH
> Guido
>
> On 26/02/2015 11:11, Winfred Mulwa wrote:
> > Dear all,
> > I am doing a pdos calculation of a supercell of 72 atoms and
> > my nbnd=220 during the nscf calculation. when i draw the graphs
> >   using xmgrace, the states looks packed together. Please assist
> >where did i go wrong? attached are the graphs for PDOS and
> > spin polarization.
> > Regards
> > Mulwa Winfred.
> > D Phil Student, Computational Material Science Group,
> > University of the Free State - QwaQwa,
> > South Africa.
>
> --
> Guido Fratesi
>
> Dipartimento di Fisica
> Universita` degli Studi di Milano
> Via Celoria 16, 20133 Milano, Italy
>
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>



-- 
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.
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[Pw_forum] too many states in PDOS

[Winfred Mulwa]

Dear all,
I am doing a pdos calculation of a supercell of 72 atoms and
my nbnd=220 during the nscf calculation. when i draw the graphs
 using xmgrace, the states looks packed together. Please assist
  where did i go wrong? attached are the graphs for PDOS and
spin polarization.
Regards
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.
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[Pw_forum] DOS calculation

[Winfred Mulwa]

Dear all,
I am running a DOS calculation using the attached input file
and the error i am getting is:
task # 0
 from  read_namelists  : error # 1
  reading namelist control
Anybody with any idea, what the problem may be, i will
appreciate.
Regarsd.
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.


dos.in
Description: Binary data
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[Pw_forum] Normconserving LDA pseudopotentials

[Winfred Mulwa]

Dear all,
I want to run a calculation using Ti norm conserving LDA pseudo potentials
which have not been converted from another format. Somebody to help me ,
 how do i get this peudopotentials and they are not available in quantum
espresso.
Kind regards

Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.
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[Pw_forum] Saving xcrysden image

[Winfred Mulwa]

Dear all,
I am trying to save an image visualized in xcrysden by going to file, then
print crystal, give it a  .png  name then save. I get an error, can't read
"xcMisc(ImageMagic.convert)'' . Please assist me what might be the problem?
Regards.
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.
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[Pw_forum] High symmetry points

[Winfred Mulwa]

Dear all,
Its trivial but i want to understand what we mean by points of high
symmetry along the Brillouin zone .
KInd regards
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.
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[Pw_forum] magnetic property of Cr:TiO2

[Winfred Mulwa]

Dear all,
I am trying to get the magnetic property of Chromium doped titanium dioxide
using the attached input file. the absolute and total magnetism is the same
after running an scf calculation. Please tell me is there a problem with
the input file?
Regards.
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.
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[Pw_forum] xcrysden failure

[Winfred Mulwa]

Dear all,
I have installed xcrysden 1.5.24 in my laptop, but when i try to visualize
a cell, it gives an error in startup script: couldn't change working
directory to
"Documents/xc_6882": no such file or directory. Please advice me what might
be the problem?
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.
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[Pw_forum] Transformation from xtl to ATOMIC_POSITIONS (alat/crystal)

[Winfred Mulwa]

Dear all,
I have created a supercell using VESTA. my final file is in xtl
form. please tell me, how do i change this to atomic_positions
(alat/crystal).
Regards.
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of Eldoret,
Eldoret, Kenya.
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[Pw_forum] Magnetism

[Winfred Mulwa]

Dear QE users,
I want to do a PDOS calculation on a TiO2 doped with Cr which
is magnetic. Attached is my input file. I have succeeded in doing the scf,
nscf, dos but when i do the PDOS, the calculation fails with an error
from davcio : error # 10
error while reading from file.
Please tell me what the problem is.
Regards.
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of Eldoret,
Eldoret, Kenya.
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[Pw_forum] Bands of Doped rutile(TiO2)

[Winfred Mulwa]

Dear all,
  I am creating bands of doped rutile, i want to show a different color for
the dopant band.
Please some body assist me on how to do it.
Regards.

Mulwa Winfred.
M Phil Student, Computational Material Science Group,
Chepkoilel University College
Eldoret, Kenya.
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[Pw_forum] Bands

[Winfred Mulwa]

Dear all
  I have created the attached bands of doped rutile(TiO2), they are closely
packed together and
i don't know the problem. Can any one assist in identifying the problem.

Mulwa Winfred.
M Phil Student, Computational Material Science Group,
Chepkoilel University College
Eldoret, Kenya.
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[Pw_forum] MgH2 (input file)

[Winfred Mulwa]

Dear all,
   I have created the above inputfile, and when i visualize it in xcrysden,
there is bonding between two magnesium
atoms which is not supposed to be the case. I have tried changing the
lattice parameters but it doesn't seem to be
working. Can any one help?

Mulwa Winfred.
M Phil Student, Computational Material Science Group,
Chepkoilel University College
Eldoret, Kenya.
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[Pw_forum] inputfile of magnesium Hydride

[Winfred Mulwa]

Dear all,
   I am trying to create an input file of magnesium Hydride, but after
visualizing the cell in
xcrysden, i am not getting the correct image. Can any one give me the
correct input file.

Mulwa Winfred.
M Phil Student, Computational Material Science Group,
Chepkoilel University College
Eldoret, Kenya.
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[Pw_forum] (no subject)

[Winfred Mulwa]

  Dear all,

I have tried doing a vc-relax on the attached TiO*2 *rutile
supercell, but the calculations stop after a few seconds without
giving any error.  What might be the problem?
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[Pw_forum] (no subject)

[Winfred Mulwa]

Dear all

?? I have tried doing a vc-relax on the attached TiO2 rutile supercell,
the calculations stop after a few minutes without giving any error. 

What might be the problem?
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[Pw_forum] Welcome to the "Pw_forum" mailing list (Digest mode)

[Winfred Mulwa]

My email is mulwawinfred at yahoo.com




From: "pw_forum-request at pwscf.org" 
To: mulwawinfred at yahoo.com
Sent: Thursday, July 21, 2011 4:00 PM
Subject: Welcome to the "Pw_forum" mailing list (Digest mode)

Welcome to the Pw_forum at pwscf.org mailing list!
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