[Pw_forum] DOS calculation, fermi energy in newer versions

[Karim Elgammal]

Dears;
In DOS calculation, I am used the grep the reference fermi energy from the
SCF calculation not the NSCF calculation, but in the newer versions of QE,
the fermi energy value is printed in the outcome of dos.x as gripped from
the NSCF output file not the SCF outcome. Also, using a nice tool like VNL,
I find they use the fermi energy in the NSCF not the SCF as the reference
energy, while in previous posts here, the fermi energy should be the SCF
calculation one. So, shall I keep it by using the SCF fermi energy or I
should use the NSCF one?

-- 
Thank you and Best Regards;
Yours;
*Karim Elgammal*
*K​TH Royal Institute of Technology ​*
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Re: [Pw_forum] DOS Calculation

[Filipe Camargo Dalmatti Alves Lima]

Dear Kanak,

Are you using Windows? I would suggest you delete the outdir line because
there are a lot of specials characters that might be sources of errors.

As default, the result will be written in the same folder you execute the
calculation.

Best,

Filipe

On Thu, Sep 10, 2015 at 8:34 AM, Kanak Datta  wrote:

> Dear researchers
>
> I am facing problems in DOS calculation. I wanted to run the given example
> in reference. I ran example 02 for this. The example is on bulk Ni. I ran
> scf-> nscf and then went for dos.
>
> &dos
> outdir='D:\QuantumEspresso\Quantum ESPRESSO 64-bit 5.1.2-mpich2\ni'
> prefix='ni'
> fildos='ni.dos',
> Emin=5.0, Emax=25.0, DeltaE=0.1
>  /
>
> I used dos.x package for this. However I am getting the following error:
>
>  Error in routine dos (1):
>  reading dos namelist
>
> I can't figure out what's wrong. Can you help?
> Thanks in advance.
>
> Sincerely yours
> Kanak
> EEE, BUET
>
>
>
>
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-- 
_
Dr. Filipe Camargo Dalmatti Alves Lima
Pos-Doc at Materials Physics Department.
University of São Paulo, Physics Institute, Brazil.
Phones:+55 (11) 3091-6881  (USP)
+55 (11) 97408-2755 (Cellphone - Vivo)
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[Pw_forum] DOS Calculation

[Kanak Datta]

Dear researchers

I am facing problems in DOS calculation. I wanted to run the given example
in reference. I ran example 02 for this. The example is on bulk Ni. I ran
scf-> nscf and then went for dos.

&dos
outdir='D:\QuantumEspresso\Quantum ESPRESSO 64-bit 5.1.2-mpich2\ni'
prefix='ni'
fildos='ni.dos',
Emin=5.0, Emax=25.0, DeltaE=0.1
 /

I used dos.x package for this. However I am getting the following error:

 Error in routine dos (1):
 reading dos namelist

I can't figure out what's wrong. Can you help?
Thanks in advance.

Sincerely yours
Kanak
EEE, BUET
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Re: [Pw_forum] DOS calculation

[Giovanni Cantele]

> On 23 Feb 2015, at 14:48, Winfred Mulwa  wrote:
> 
> 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.
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I suspect you are using a wrong executable (maybe pw.x) with an input (the one 
you attached to the message) that, instead, is suitable for dos.x

Indeed, if you read the error message, it complains about reading namelist 
“control”, whereas dos.x just looks for
a namelist “dos", so ti would never complain about an error on a namelist it 
does not expect!

Giovanni


-- 

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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Re: [Pw_forum] DOS calculation

[xiaochuan Ge]

Dear Mulwa Winfred,

I see that the code try to read the "control" namelist. May I ask you which
executable did you use to do the dos calculation. The correct one should be
DOS.x, but it seems to me that you are using pw.x or something similar.

===
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory
===

On 23 February 2015 at 08:48, Winfred Mulwa  wrote:

> 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.
>
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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] DOS calculation

[Yun Wang]

Using tetrahedra method and denser k-point meshes can generally increase
the accuracy of your DOS calculations. You may do some tests to compare the
difference with different parameters.


On Tue, Nov 19, 2013 at 8:33 PM, Sohail Ahmad wrote:

> Dear All
> I am trying to study MoS2  monolayer  using QE 5.0.2
> I performed band calculation.
> Q.1. Now to calculate DOS, is it essential to use occupations = tetrahedra
> instead occupations = smearing and smearing = gaussian as in scf
> What exactly the difference is  !!!
> Q.2. Is it always necessary to increase K points from 8 8 1 to 12 12 1 or
> even more, (What should be ideal)  i used 8 8 1 for scf and 240 points
> along G-K-M-G for band calculation
>
> -
>
> *Dr. Sohail Ahmad*
> Assistant Professor
> Department of Physics
> Faculty of Science, P. O. Box - 9004
> King Khalid University
> Abha, Saudi Arabia
>
> Contact:   +966 (0) 556776986 (M)
> 
>
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-- 

Dr. Yun Wang
Research Fellow
Centre for Clean Environment and Energy
Griffith School of Environment
Gold Coast Campus, Griffith University
QLD 4222, Australia
Tel:(61-7) 5552 8456
Fax:(61-7) 5552 8067
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[Pw_forum] DOS calculation

[Sohail Ahmad]

Dear All
I am trying to study MoS2? monolayer? using QE 5.0.2
I performed band calculation.
Q.1. Now to calculate DOS, is it essential to use occupations = tetrahedra 
instead occupations = smearing and smearing = gaussian as in scf
What exactly the difference is? !!!

Q.2. Is it always necessary to increase K points from 8 8 1 to 12 12 1 or even 
more, (What should be ideal)? i used 8 8 1 for scf and 240 points along G-K-M-G 
for band calculation


?
- 

Dr. Sohail Ahmad
Assistant Professor
Department of Physics
Faculty of Science, P. O. Box - 9004
King Khalid University
Abha, Saudi Arabia
?
Contact:???+966 (0) 556776986 (M)

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[Pw_forum] DOS calculation

[marziyeh khodadad]

-- Forwarded message --
From: marziyeh khodadad 
Date: Mon, Dec 3, 2012 at 2:13 PM
Subject: [Pw_forum] (no subject)
To: Pw_forum at pwscf.org


Dear All,
i study on SiC bundle nanotubes, the bundle nanotube is semi-conductor. i
have a problem in DOS input file,
 for Dos calculation, i have chosen smearing for occupation in input scf
and nscf files. but after calculation the DOS showed a wrong value of gap.
 then i repeated calculations with tetrahedra for occupation in input scf
and nscf files, the value of the gap was true but the fermi energy changed
a lot.
 next with smearing for occupation in input scf  file  but   tetrahedra
occupation in input nscf file, the gap and the fermi energy in DOS were
true.
i want to know it is correct to perform the calculations of scf and nscf
with different occupations or not?

with regards,

Khodadad


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[Pw_forum] DOS calculation for hexagonal Ge2Sb2Te5 (GST)

[Paolo Giannozzi]

On Sep 25, 2011, at 20:07 , henry odhiambo wrote:

> from read_rho_xml : error # 1
> dimensions do not match

the FFT dimensions in scf and non-scf calculations must be the same.
This implies that you should use the same cutoff(s) with the same cell.

Note that different FFT libraries have different restrictions on allowed
FFT dimensions.  If you want to perform the non-scf calculation from
scf data produced by a different machine, you may need to explicitly
set the FFT dimensions in input

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

[Pw_forum] DOS calculation for hexagonal Ge2Sb2Te5 (GST)

[henry odhiambo]

Dear all,
I am trying to calculate the DOS for hexagonal Ge2Sb2Te5 (GST). When I do a 
nscf calculation, it crashes and I get the following error message:
?
%%
task # 1
from read_rho_xml : error # 1
dimensions do not match
%%
?
The input file (script) is attached. Where could the problem be? Please help.
?
Yours,
Henry
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[Pw_forum] dos calculation

[Paolo Giannozzi]

On Apr 29, 2011, at 1:42 , wumindt2 wrote:

> Since i didn't collect the wavefunctions, the wavefunction files
> and the *.save file are in two different directory.
> To do the dos calculation, i set the 'outdir' as the directory of
> wavefunctions. But then i got an error saying  that the *.save
> file was not found.

if you have problems with the disk quota on the other directory,
just move the *.save directory into "outdir"

P.
--
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

[Pw_forum] dos calculation

[wumindt2]

Dear All,

I meet a problem with the Dos calculation using projwfc.x.
Due to the limit of the disk quota, i need to store the wf files to other 
directory.
So i set the 'outdir' and 'wfcdir' with two different directories.
In the discription of projwfc.x, it said that wavefunciton files are needed to 
calculate the DOS.
Since i didn't collect the wavefunctions, the wavefunction files and the *.save 
file are in two different
directory.
To do the dos calculation, i set the 'outdir' as the directory of 
wavefunctions. But then i got an error saying 
that the *.save file was not found.
Does it mean that the 'outdir' and 'wfcdir' should have the same directories? 
Or otherwise i need to collect
the wavefunctions to the *.save file ?

Looking forward to your reply. Thanks so much!

Min Wu
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[Pw_forum] DOS calculation

[vinoth r]

thank you very much.i will use verbosity='high'.
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[Pw_forum] DOS calculation

[Gabriele Sclauzero]

Maybe your calculation is heavy (many many bands and k-points) and is actually 
going on (slowly), but you can't see it. To understand if the program is stuck 
or is just proceeding silently, use verbosity='high' (it will display 
additional printout each time a k-point has been completed) or look at the time 
stamps of the .wfc file(s).

HTH

GS

Il giorno 20/feb/2011, alle ore 04.13, vinoth r ha scritto:

> Dear pwscf user,
>   i want to calculate DOS for Graphene Nanoribbon.I 
> optimized my GNR using relax calculation.i finished my SCFcalculation 
> also.while doing NSCF calculation i got like (last few lines of my nscf 
> output)
> 
> negative rho (up, down):  0.227E-02 0.000E+00
>  Starting wfc are  132 atomic wfcs
> 
>  total cpu time spent up to now is 90.08 secs
> 
>  per-process dynamical memory:   730.3 Mb
> 
>  Band Structure Calculation.
> 
> After 5 hours also it doesnt calculate any thing & it doesnt show any 
> error.Could you help me to rectify the problem.
> 
> with regards
> Abenano
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? Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

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[Pw_forum] DOS calculation

[vinoth r]

Dear pwscf user,
  i want to calculate DOS for Graphene Nanoribbon.I
optimized my GNR using relax calculation.i finished my SCFcalculation
also.while doing NSCF calculation i got like (last few lines of my nscf
output)

negative rho (up, down):  0.227E-02 0.000E+00
 Starting wfc are  132 atomic wfcs

 total cpu time spent up to now is 90.08 secs

 per-process dynamical memory:   730.3 Mb

 Band Structure Calculation.

After 5 hours also it doesnt calculate any thing & it doesnt show any
error.Could you help me to rectify the problem.

with regards
Abenano
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[Pw_forum] DOS calculation with an Extra electron on a given atom

[Eyvaz Isaev]

Dear Nand,

>I have been doing DFT calculations on a GaAs supercell with a  substitutional 
>Mn.I would like to find the >acceptor(and Doner) energy of  Mn atom 
>


I suppose, you should read a textbook, say, R.Martin's Electronic Structure: 
Basic Theory and Practical Methods; review paper by Payne et al.RevModPhys, 64, 
1045; textbook by Kohanoff, Electronic structure calculations for solids and 
molecules, Ashcroft-Mermin's textbook, and there are many many  good textbooks 
on solid state physics, please do search in your University library) before 
doing such kind non-trivial calculations.

>acceptor(and Doner) energy of  Mn atom

"Doner" is absolutely different thing (in fact, it is  Turkish fast-food), but 
you mean "donor", obviously.

> I could not figure out how to do the DOS and PDOS calculations with an extra 
>electron on (or an >electron removed from) the  Mn atom.  
>

Well, this one can be done with tot_charge or nelec  parameters in scf file. 
See  INPUT_PW.txt  file in /DOC. Then do DOS and PDOS calculations, and compare 
with ideal GaAs results (bands structure, DOS and PDOS).  You will see a 
difference.

>I would like to learn how the removal of an electron from a supercell  of 17 
>atoms (with one Mn at the >centre) would solve my purpose of  finding the 
>(doner)energy.

Sorry, this is unclear. What is "donor energy"?  I would recommend  also 
reading 
a textbook (or a chapter) with describing semiconductors properties.  


> Is it that the hole will get localised on Mn.

Nobody can tell you about that as in DFT you can not put  a charged position in 
your input file. If you remove/add electrons, then other electrons will be 
redistributed during SCF calculations. An excess/deficiency of electrons  leads 
 
to uncompensated  Columb interaction. In order to avoid this (i.e. to make a 
system be neutral) a compensating jellium charge is automatically added by the 
program. So, you should not take care about this. 

Rather, you should take care about interpreting of  input data and results. 

You can see atomic charges  as a result of  PDOS  calculations and find whether 
there is a charge excess/depletion on atoms. 


>Secondly,  what is the "compensating gellium" (mentioned in input_PW.HTML 
>doc)to  
>remove the >divergence and how is this incerted. 
>

See above.

>Your help is highly  appriciated.

Reading any good solid state textbook is also appreciated.  

Bests,
Eyvaz.
---
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
Sweden 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
Russia, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com


________
From: nand 
To: pw_forum at pwscf.org
Sent: Thu, August 5, 2010 9:27:29 PM
Subject: Re: [Pw_forum] DOS calculation with an Extra electron on a given atom 
(Stefano Baroni)


Dear Stefano,
Thanks a lot for your reply.
Thanking you.

Nand
Ranchi University
India



just do it. run the the code with one electron less, and adopt the usual 
precautions to deal with a charged cell. SB

On Aug 4, 2010, at 6:39 PM, nand  wrote:

> Dear Users,
> I have been doing DFT calculations on a GaAs supercell with a substitutional 
>Mn.I would like to find the acceptor(and Doner) energy of Mn atom however, I 
>could not figure out how to do the DOS and PDOS calculations with an extra 
>electron on (or an electron removed from) the  Mn atom. Plz some one guide me 
>for this.
> Thanking you all
> Nand Rana
> (Research Scholar)
> Ranchi University
> India
> 
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[Pw_forum] DOS calculation with an Extra electron on a given atom (Stefano Baroni)

[nand]

Dear Stefano,
Thanks a lot for your reply. I would like to learn how the removal of an 
electron from a supercell of 17 atoms (with one Mn at the centre) would solve 
my 
purpose of finding the (doner)energy. Is it that the hole will get localised on 
Mn.
Secondly, what is the "compensating gellium" (mentioned in input_PW.HTML doc)to 
remove the divergence and how is this incerted. Your help is highly appriciated.
Thanking you.

Nand
Ranchi University
India



just do it. run the the code with one electron less, and adopt the usual 
precautions to deal with a charged cell. SB

On Aug 4, 2010, at 6:39 PM, nand wrote:

> Dear Users,
> I have been doing DFT calculations on a GaAs supercell with a substitutional 
>Mn.I would like to find the acceptor(and Doner) energy of Mn atom however, I 
>could not figure out how to do the DOS and PDOS calculations with an extra 
>electron on (or an electron removed from) the  Mn atom. Plz some one guide me 
>for this.
> Thanking you all
> Nand Rana
> (Research Scholar)
> Ranchi University
> India
> 
> ___
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[Pw_forum] DOS calculation with an Extra electron on a given atom

[Stefano Baroni]

just do it. run the the code with one electron less, and adopt the usual 
precautions to deal with a charged cell. SB
 
On Aug 4, 2010, at 6:39 PM, nand wrote:

> Dear Users,
> I have been doing DFT calculations on a GaAs supercell with a substitutional 
> Mn.I would like to find the acceptor(and Doner) energy of Mn atom however, I 
> could not figure out how to do the DOS and PDOS calculations with an extra 
> electron on (or an electron removed from) the  Mn atom. Plz some one guide me 
> for this.
> Thanking you all
> Nand Rana
> (Research Scholar)
> Ranchi University
> India
> 
> ___
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> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni 
(skype)

La morale est une logique de l'action comme la logique est une morale de la 
pens?e - Jean Piaget

Please, if possible, don't  send me MS Word or PowerPoint attachments
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[Pw_forum] DOS calculation with an Extra electron on a given atom

[nand]

Dear Users,
I have been doing DFT calculations on a GaAssupercell with a substitutional 
Mn.I 
would like to find the acceptor(and Doner) energy of Mn atom however, I could 
not figure out how to do the DOS and PDOS calculations with an extra electron 
on 
(or an electron removed from) the  Mn atom. Plz some one guide me for this.
Thanking you all
Nand Rana
(Research Scholar)
Ranchi University
India



  
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[Pw_forum] DOS Calculation in W90

[Sumanta Bhandary]

Dear Users,
   I want to know how density of states calculated after  
wannierisation in W90 and how should I compare with that calculated  
with pwscf ?


thanks and with regards
Sumanta Bhandary
PhD student
Uppsala University
Uppsala,Sweden

[Pw_forum] DOS calculation for non collinear magnetic ordering

[Xun-Wang Yan]

Dear Gabriele,
   Thank you very much for your reply.
I want to investigate the electronic and magnetic properties of  CuCrO2 ,
its ground state is non-collinear  anti-ferromagnetic ordering.
CuCrO2 is delafossite compound with R-3m symmetry, and its structure is
stacked by Cu-O-Cr-O-Cu layers one by one. [PRL101 ,067204 Fig1] . In my
calculation , unit cell is formed by 12 atoms ,i.e. 3 formula cells. so 3 Cr
atoms is in a unit cell.

 In the whole energy scale the column pdosup(E) and pdosdw(E) are just
the same.
 Maybe  the process I calculated the DOS is wrong. 1 'scf' calculation -->2
dos calculation with projwfc.x.
In example08 the process is 'scf'-->'nscf'-->dos calculation with
'dos.x'--->projected dos calculation with projwfc.x.
I will recalculate DOS according to the steps in example08
In addition I will   plot the non collinear magnetization with pp.x
according to your suggetion.
 thanks you again

Regards

Xun-Wang Yan

2009/3/5 Gabriele Sclauzero 

>
> Xun-Wang Yan wrote:
> > Dear pwscf users,
> > I have calculated the density of states for the noncolinear magnetic
> > CuCrO2,  the angle between  spin directions of two Cr atoms is 120
> degrees.
>
> How do you know this? How many Cr atoms do you have per unit cell?
>
> > the magnetic moment is about 3 Bohr magnetons per Cr atom, I think
> > the pdosup(E) is different from the pdosdw(E),
>
> I think you should be right, if you have a net magnetization along z it
> would split bands
> into up and down.
>
>
> > but the 'pdosup(E)'  and
> > 'pdosdw(E)'  are  just the same  in  output file--
> >  120-AFM-12at-tricli.pdos_atm#6(Cr3)_wfc#2(d).
>
> Are these energies here below next to the Fermi energy? Maybe states very
> low in energy
> are not affected much by the magnetization (although if you really get 3
> bohr/atom I guess
> they should).
>
> >
> >   # E(eV)  ldosup(E)  ldosdw(E) pdosup(E)  pdosdw(E)  pdosup(E)
> > pdosdw(E)  pdosup(E)
> > -11.138  0.134E-07  0.134E-07  0.336E-08  0.336E-08  0.787E-16
> > 0.787E-16  0.739E-16  ...
> > -11.128  0.105E-04  0.105E-04  0.263E-05  0.263E-05  0.618E-13
> > 0.618E-13  0.580E-13  ...
> > -11.118  0.138E-03  0.138E-03  0.345E-04  0.345E-04  0.232E-11
> > 0.232E-11  0.105E-11  ...
> > -11.108  0.247E-03  0.247E-03  0.618E-04  0.618E-04  0.585E-08
> > 0.585E-08  0.138E-08
> > -11.098  0.654E-03  0.654E-03  0.165E-03  0.165E-03  0.405E-06
> > 0.405E-06  0.149E-06
> > -11.088  0.116E-02  0.116E-02  0.285E-03  0.285E-03  0.648E-06
> > 0.648E-06  0.555E-06
> > -11.078  0.804E-03  0.804E-03  0.209E-03  0.209E-03  0.385E-06
> > 0.385E-06  0.254E-06
> > -11.068  0.523E-03  0.523E-03  0.128E-03  0.128E-03  0.653E-06
> > 0.653E-06  0.765E-06
> > -11.058  0.648E-03  0.648E-03  0.152E-03  0.152E-03  0.115E-05
> > 0.115E-05  0.126E-05
> > -11.048  0.174E-02  0.174E-02  0.450E-03  0.450E-03  0.676E-05
> > 0.676E-05  0.304E-05
> > -11.038  0.122E-02  0.122E-02  0.302E-03  0.302E-03  0.373E-05
> > 0.373E-05  0.173E-05
> >
> > my questions :
> >  What do pdosup and pdosdw  mean  in  DOS output file for
> > noncolinear magnetic ordjering? the 'up' means Sz=1/2 ?  but the spin
> > direction is vertical to  z  axes in my unit cell.
>
> The projwfc.x program projects onto atomic orbitals which in this case
> (non-colinear, non
> spin-orbit) are eigenstates of S_z (and of L^2 and L_z, in the atom).
>
> >   how to deal with the DOS of noncolinear magnetic structure in
> > version espresso-4.0.1?
>
> Please try to plot the non collinear magnetization with pp.x (plot_num=13),
> in order to
> verify that there is a local magnetization on the atom.
>
> GS
>
> >
> > Any comments are welcome , many thanks in advance.
> >
> > Bests
> >
> > Xun-wang Yan
> > 
> > Institute of Theoretical Physics, CAS
> > Address: No.55, Zhong-Guan-Cun East Road
> > Beijing, China
> > Email: xwyan at itp.ac.cn
> > 
> >   yanxunwang2008 at gmail.com 
> > ===
> >
> >
> >
> >
> >
> >
> >
> >
> >
> > 
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
> --
>
>
> o  o
> | Gabriele Sclauzero, PhD Student  |
> | c/o:   SISSA & CNR-INFM Democritos,  |
> |via Beirut 2-4, 34014 Trieste (Italy) |
> | email: sclauzer at sissa.it |
> | phone: +39 040 3787 511  |
> | skype: gurlonotturno |
> o  o
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
-- next part --

[Pw_forum] DOS calculation for non collinear magnetic ordering

[Xun-Wang Yan]

Dear pwscf users,
I have calculated the density of states for the noncolinear magnetic
CuCrO2,  the angle between  spin directions of two Cr atoms is 120 degrees.
the magnetic moment is about 3 Bohr magnetons per Cr atom, I think the
pdosup(E) is different from the pdosdw(E),  but the 'pdosup(E)'  and
'pdosdw(E)'  are  just the same  in  output file--
 120-AFM-12at-tricli.pdos_atm#6(Cr3)_wfc#2(d).

  # E(eV)  ldosup(E)  ldosdw(E) pdosup(E)  pdosdw(E)  pdosup(E)  pdosdw(E)
pdosup(E)
-11.138  0.134E-07  0.134E-07  0.336E-08  0.336E-08  0.787E-16  0.787E-16
0.739E-16  ...
-11.128  0.105E-04  0.105E-04  0.263E-05  0.263E-05  0.618E-13  0.618E-13
0.580E-13  ...
-11.118  0.138E-03  0.138E-03  0.345E-04  0.345E-04  0.232E-11  0.232E-11
0.105E-11  ...
-11.108  0.247E-03  0.247E-03  0.618E-04  0.618E-04  0.585E-08  0.585E-08
0.138E-08
-11.098  0.654E-03  0.654E-03  0.165E-03  0.165E-03  0.405E-06  0.405E-06
0.149E-06
-11.088  0.116E-02  0.116E-02  0.285E-03  0.285E-03  0.648E-06  0.648E-06
0.555E-06
-11.078  0.804E-03  0.804E-03  0.209E-03  0.209E-03  0.385E-06  0.385E-06
0.254E-06
-11.068  0.523E-03  0.523E-03  0.128E-03  0.128E-03  0.653E-06  0.653E-06
0.765E-06
-11.058  0.648E-03  0.648E-03  0.152E-03  0.152E-03  0.115E-05  0.115E-05
0.126E-05
-11.048  0.174E-02  0.174E-02  0.450E-03  0.450E-03  0.676E-05  0.676E-05
0.304E-05
-11.038  0.122E-02  0.122E-02  0.302E-03  0.302E-03  0.373E-05  0.373E-05
0.173E-05

my questions :
 What do pdosup and pdosdw  mean  in  DOS output file for
noncolinear magnetic ordjering? the 'up' means Sz=1/2 ?  but the spin
direction is vertical to  z  axes in my unit cell.
  how to deal with the DOS of noncolinear magnetic structure in
version espresso-4.0.1?

Any comments are welcome , many thanks in advance.

Bests

Xun-wang Yan

Institute of Theoretical Physics, CAS
Address: No.55, Zhong-Guan-Cun East Road
Beijing, China
Email: xwyan at 
itp.ac.cn
  yanxunwang2008 at gmail.com
===
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[Pw_forum] DOS calculation for non collinear magnetic ordering

[Gabriele Sclauzero]

Xun-Wang Yan wrote:
> Dear pwscf users,
> I have calculated the density of states for the noncolinear magnetic 
> CuCrO2,  the angle between  spin directions of two Cr atoms is 120 degrees.

How do you know this? How many Cr atoms do you have per unit cell?

> the magnetic moment is about 3 Bohr magnetons per Cr atom, I think 
> the pdosup(E) is different from the pdosdw(E),  

I think you should be right, if you have a net magnetization along z it would 
split bands 
into up and down.


> but the 'pdosup(E)'  and 
> 'pdosdw(E)'  are  just the same  in  output file--
>  120-AFM-12at-tricli.pdos_atm#6(Cr3)_wfc#2(d).

Are these energies here below next to the Fermi energy? Maybe states very low 
in energy 
are not affected much by the magnetization (although if you really get 3 
bohr/atom I guess 
they should).

>   
>   # E(eV)  ldosup(E)  ldosdw(E) pdosup(E)  pdosdw(E)  pdosup(E)  
> pdosdw(E)  pdosup(E)
> -11.138  0.134E-07  0.134E-07  0.336E-08  0.336E-08  0.787E-16  
> 0.787E-16  0.739E-16  ...
> -11.128  0.105E-04  0.105E-04  0.263E-05  0.263E-05  0.618E-13  
> 0.618E-13  0.580E-13  ...
> -11.118  0.138E-03  0.138E-03  0.345E-04  0.345E-04  0.232E-11  
> 0.232E-11  0.105E-11  ...
> -11.108  0.247E-03  0.247E-03  0.618E-04  0.618E-04  0.585E-08  
> 0.585E-08  0.138E-08 
> -11.098  0.654E-03  0.654E-03  0.165E-03  0.165E-03  0.405E-06  
> 0.405E-06  0.149E-06 
> -11.088  0.116E-02  0.116E-02  0.285E-03  0.285E-03  0.648E-06  
> 0.648E-06  0.555E-06 
> -11.078  0.804E-03  0.804E-03  0.209E-03  0.209E-03  0.385E-06  
> 0.385E-06  0.254E-06 
> -11.068  0.523E-03  0.523E-03  0.128E-03  0.128E-03  0.653E-06  
> 0.653E-06  0.765E-06  
> -11.058  0.648E-03  0.648E-03  0.152E-03  0.152E-03  0.115E-05  
> 0.115E-05  0.126E-05  
> -11.048  0.174E-02  0.174E-02  0.450E-03  0.450E-03  0.676E-05  
> 0.676E-05  0.304E-05  
> -11.038  0.122E-02  0.122E-02  0.302E-03  0.302E-03  0.373E-05  
> 0.373E-05  0.173E-05 
> 
> my questions :
>  What do pdosup and pdosdw  mean  in  DOS output file for 
> noncolinear magnetic ordjering? the 'up' means Sz=1/2 ?  but the spin 
> direction is vertical to  z  axes in my unit cell.

The projwfc.x program projects onto atomic orbitals which in this case 
(non-colinear, non 
spin-orbit) are eigenstates of S_z (and of L^2 and L_z, in the atom).

>   how to deal with the DOS of noncolinear magnetic structure in 
> version espresso-4.0.1?

Please try to plot the non collinear magnetization with pp.x (plot_num=13), in 
order to 
verify that there is a local magnetization on the atom.

GS

> 
> Any comments are welcome , many thanks in advance.
> 
> Bests
>  
> Xun-wang Yan
> 
> Institute of Theoretical Physics, CAS
> Address: No.55, Zhong-Guan-Cun East Road
> Beijing, China
> Email: xwyan at itp.ac.cn 
> 
>   yanxunwang2008 at gmail.com 
> ===
> 
> 
> 
>   
> 
>  
>  
> 
> 
> 
> 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 


o  o
| Gabriele Sclauzero, PhD Student  |
| c/o:   SISSA & CNR-INFM Democritos,  |
|via Beirut 2-4, 34014 Trieste (Italy) |
| email: sclauzer at sissa.it |
| phone: +39 040 3787 511  |
| skype: gurlonotturno |
o  o