[Pw_forum] Res: input dist.x

[Álvaro Alves]

Thanks, Giannozzi.

 A. S. Santos
Univesidade Federal Fluminense
Niter?i-Rio de  Janeiro-Brasil






De: Paolo Giannozzi 
Para: PWSCF Forum 
Enviadas: Quarta-feira, 15 de Setembro de 2010 2:59:24
Assunto: Re: [Pw_forum] input dist.x


On Sep 15, 2010, at 4:28 , ?lvaro Alves wrote:

> Dear QE users! Can someone give me an input of the tool dist.x ?

it is described in the header of pwtools/dist.f

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



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[Pw_forum] input dist.x

[Álvaro Alves]

Dear QE users!Can someone give me an input of the tool dist.x ?

 Sincerely,

A. S. Santos
Univesidade Federal Fluminense
Niter?i-Rio de  Janeiro-Brasil


A. S. Santos


  
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[Pw_forum] Precision

[Álvaro Alves]

Hello PWscf users. I'm investigating a magnetic system where magnetic coupling 
(J = E1-E2) is about 0.1 Ry. E1 and E2 are the total energies of 
ferromagnetic and antiferromagnetic configurations, respectively. I always used 
to four decimal places the total energy. Is it correct to use more than four 
decimal places? What is the maximum precision that allows this kind of calculus?
 
Sincerely,

A. S. Santos
Univesidade Federal Fluminense
Niter?i-Rio de Janeiro-Brasil



  
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[Pw_forum] Res: vc-relax, GGA

[Álvaro Alves]

Dear Nahali

Is there any reference in which I get more information about vc-relax?

Sincerely,

A. S. Santos
Univesidade Federal Fluminense
Niter?i-Rio de Janeiro-Brasil
 






De: Masoud Nahali 
Para: pw_forum at pwscf.org
Enviadas: Ter?a-feira, 24 de Agosto de 2010 15:14:41
Assunto: Re: [Pw_forum] vc-relax, GGA


  Dear Santos
 
  Using vc-relax variable, all cell parameters ( distances and angles) are 
optimized so one 

  may obtain some parameters lower than expected. Did you consider symmetry 
in your job or not? this would affect the resuls. 

  I think that your obtained value is plausible. vc-relaxed calculation in 
quantum espresso works very well and effective.
   
   Best Wishes
   Masoud Nahali
   SUT
 
Hello PWscf users. I optimize a triclinic cell using the vc-relax, GGA
>functional. My expectation was that all values of the calculated parameters 
were
>slightly higher than the respective experimental values. But, the angle alpha
>showed a value slightly lower. The experimental value is in degree, 103.32, the
>calculated value is 102.6. There is some inconsistency in this result?
>
>Sincerely,
>A. S. Santos
>
>Univesidade Federal Fluminense
>Niter?i-Rio de Janeiro-Brasil
>
>
>
>


  
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[Pw_forum] vc-relax, GGA

[Álvaro Alves]

Hello PWscf users. I optimize a triclinic cell using the vc-relax, GGA 
functional. My expectation was that all values of the calculated parameters 
were 
slightly higher than the respective experimental values. But, the angle alpha 
showed a value slightly lower. The experimental value is in degree, 103.32, the 
calculated value is 102.6. There is some inconsistency in this result?

Sincerely,
A. S. Santos

Univesidade Federal Fluminense
Niter?i-Rio de Janeiro-Brasil 


  
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[Pw_forum] (no subject)

[Álvaro Alves]

Dear all, how do I get the SOMO (Singly Occupied Molecular Orbital) in PWscf?
 
Regards,

A. S. Santos

Universidade Federal Fluminense
Niter?i - Rio de Janeiro - Brasil


  
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[Pw_forum] pseudopotntial for K

[Álvaro Alves]

Hello 
users PWscf, someone can provide a PBE GGA pseudopotential for 
potassium?

Sincerely,

?lvaro Alves

Univesidade Federal Fluminense
Niter?i-Rio de Janeiro-Brasil


  
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[Pw_forum] Res: tetrahedron method

[Álvaro Alves]

I asked the question because in the PROJWFC documentation is written as 
follows: The tetrahedron method is presently not implemented.


 Regards,

?lvaro Santos Alves
Universidade Federal Fluminense
Niter?i, Rio de Janeiro, Brasil







De: Clark Lee 
Para: PWSCF Forum 
Enviadas: Domingo, 13 de Setembro de 2009 3:18:41
Assunto: Re: [Pw_forum] tetrahedron method

Please use projwfc.x to get LDOS and PDOS. Detailed information for input 
parameters is included in /doc/INPUT_PROJWFC


2009/9/12 ?lvaro Alves 

If a calculation is done using the tetrahedron method, how to get the LDOS and 
PDOS ?
>
> Regards,
>
>?lvaro Santos Alves
>Universidade Federal Fluminense
>Niter?i, Rio de Janeiro, Brasil
>
>
>
>
>
>
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Celebridades - M?sica - Esportes
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>

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AlbaNova University Center, Sweden

State Key Lab of Corrosion and Protection (SKLCP)
Institute of Metal Research (IMR)
Chinese Academy of Sciences (CAS), China
Phone: 024-23971339
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[Pw_forum] tetrahedron method

[Álvaro Alves]

If a calculation is done using the tetrahedron method, how to get the LDOS and 
PDOS ?

 Regards,

?lvaro Santos Alves
Universidade Federal Fluminense
Niter?i, Rio de Janeiro, Brasil


  

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[Pw_forum] magnetic coupling

[Álvaro Alves]

Hello everyone. I'm trying to calculate the magnetic coupling in a
dinuclear compound of copper. Compared with the experimental results,
we find that the magnitude of the magnetic moments are not good. What
can I try to change parameters to get a better result?

Regards,

 A. S. Alves




- Mensagem encaminhada 
De: ?lvaro Alves 
Para: pw_forum at pwscf.org
Enviadas: Quarta-feira, 19 de Agosto de 2009 12:27:27
Assunto: [Pw_forum] magnetic coupling



 
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[Pw_forum] magnetic coupling

[Álvaro Alves]

Hello everyone. I'm trying to calculate the magnetic coupling in a
dinuclear compound of copper. Compared with the experimental results,
we find that the magnitude of the magnetic moments are not good. What
can I try to change parameters to get a better result?

Regards,

A. S. Alves


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[Pw_forum] magnetic coupling

[Álvaro Alves]

? Hello everyone. I'm trying to calculate the magnetic coupling in a
dinuclear compound of copper. Compared with the experimental results,
we find that the magnitude of the magnetic moments are not good. What
can I try to change parameters to get a better result?

Regards,

A. S. Santos



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[Pw_forum] magnetic coupling

[Álvaro Alves]

Hello everyone. I'm trying to calculate the magnetic coupling in a dinuclear 
compound of copper. Compared with the experimental results, we find that the 
magnitude of the magnetic moments are not good. What can I try to change 
parameters to get a better result?

Regards,

A. S. Santos


  

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[Pw_forum] scf

[Álvaro Alves]

Hello. I am doing a scf calculation system and uses degauss = 0.003 and
needed change it? for 0001. With this new value, the calculation does
not converge. What may be happening?? 


 Regards, Alvaro

A. S. Santos

--- Em qui, 13/8/09, ?lvaro Alves  escreveu:

De: ?lvaro Alves 
Assunto: [Pw_forum] scf
Para: "pw" 
Data: Quinta-feira, 13 de Agosto de 2009, 17:30

Hello I am doing a scf calculation system and uses degauss = 0.003 and
needed change it paar 0001. With this new value, the calculation does
not converge. What may be happening? 


 Regards, Alvaro






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-Anexo incorporado-

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[Pw_forum] scf

[Álvaro Alves]

Hello I am doing a scf calculation system and uses degauss = 0.003 and
needed change it paar 0001. With this new value, the calculation does
not converge. What may be happening? 


 Regards, Alvaro





  

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[Pw_forum] fully relativistic pseudopotential for Co

[Álvaro Alves]

Hi all. I build a fully relativistic pseudopotencial for cobalt. When
testing it I found the following results for lattice parameters: a =
2.44 A, c = 4.03 A and c / a = 1.65. The experimental values are 2.51 A, 4.07
A and 1.62.? I want to improve these results.
Do you have any suggestions? My input is below.

?
??? title='Co',
??? prefix='Co-rel'
??? zed=27.,
??? rel=2,
??? rlderiv=2.50,
??? eminld=-4.0,
??? emaxld=4.0
??? deld=0.02,
??? nld=3,
??? config='[Ar] 3d7.0 4s2.0 4p0.0',
??? iswitch=3,
??? dft='PBE'
?/
?
?? lloc=0,
?? pseudotype=3,
?? file_pseudopw='Co.rel-pbe.rrkjus.UPF',
?? nlcc=.true.,
?? rcore=1.2,
?? author='ASA',
?/
7
4P? 2? 1? 0.00 -0.10? 2.40? 2.40? 0.5
4P? 2? 1? 0.00 -0.10? 2.40? 2.40? 1.5
3D? 3? 2? 4.00? 0.00? 1.50? 2.10? 1.5
3D? 3? 2? 0.00 -0.30? 1.50? 2.10? 1.5
3D? 3? 2? 3.00? 0.00? 1.50? 2.10? 2.5
3D? 3? 2? 0.00 -0.30? 1.50? 2.10? 2.5
4S? 1? 0? 2.00? 0.00? 2.20? 2.20? 0.5

??? Regards, Alvaro



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[Pw_forum] HUMO and LUMO

[Álvaro Alves]

Hello users. How to calculate the HUMO and LUMO in molecular systems in PWscf?

Regards,

A. S. Santos





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[Pw_forum] HUMO and LUMO

[Álvaro Alves]

Hello users. How to calculate the HUMO and LUMO in molecular systems in PWscf?

A. S. Santos


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[Pw_forum] Xcrsyden

[Álvaro Alves]

Hello All. I got to the spin polarization using pp.x, creating a file
with extension xsf. However when trying to open in Xcrysden, the system
is deformed. How to solve this?

??? Sincerely, Alvaro

Universidade Federal Fluminense - Niteroi - Rio de Janeiro - Brasil



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[Pw_forum] Pseudopotential for Co

[Álvaro Alves]

Dear pwscf users,
I need fully relativistic pseudopotentials for Co. I tried to build one, but it 
has not been good. If anyone can help me, I would be grateful.   

? Sincerely, A. S. Santos


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[Pw_forum] Pseudopotential GGA Co with spin orbit

[Álvaro Alves]

Hello everyone. I need a pseudopotencial GGA with spin orbit for the Co. If 
someone can help me, thank you very much. 



?? Sincerely, Alvaro

A. S. Santos
Universidade Federal Fluminense - RJ - Brazil



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[Pw_forum] Starting magnetization

[Álvaro Alves]

Hi Axel, thank you for information. Can I change this
value and recompile the program?

  Sincerely, Alvaro
--- Axel Kohlmeyer 
escreveu:

> On Thu, 15 May 2008, ?lvaro Alves wrote:
> 
> AA> Hello everyone. Is there a limit to the
> definition of
> 
> hello alvaro,
> 
> AA> different atomic species for the same type
> atomic. For
> AA> example, N1 N2, N2, N4. I need this procedure
> for
> AA> several atomic type (N, O, C).
> 
> yes. the parameter ntypx determins the maximum
> number 
> of atom type entries. it is set in
> Modules/parameters.f90
> and the default value is 10.
> 
> cheers,
>axel.
> 
> 
> AA> 
> AA>Sincerely, Alvaro
> AA> 
> AA> 
> AA>   Abra sua conta no Yahoo! Mail, o ?nico sem
> limite de espa?o para armazenamento!
> AA> http://br.mail.yahoo.com/
> AA> ___
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> AA> Pw_forum at pwscf.org
> AA>
> http://www.democritos.it/mailman/listinfo/pw_forum
> AA> 
> 
> -- 
>
===
> Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu  
> http://www.cmm.upenn.edu
>Center for Molecular Modeling   --   University
> of Pennsylvania
> Department of Chemistry, 231 S.34th Street,
> Philadelphia, PA 19104-6323
> tel: 1-215-898-1582,  fax: 1-215-573-6233, 
> office-tel: 1-215-898-5425
>
===
> If you make something idiot-proof, the universe
> creates a better idiot.>
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[Pw_forum] Starting magnetization

[Álvaro Alves]

Hello everyone. Is there a limit to the definition of
different atomic species for the same type atomic. For
example, N1 N2, N2, N4. I need this procedure for
several atomic type (N, O, C).

   Sincerely, Alvaro


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[Pw_forum] En: i/o erro in davcio

[Álvaro Alves]

Ok. Thank you, Axel.

  ?lvaro

--- Axel Kohlmeyer 
escreveu:

> > From: ?lvaro Alves 
> > To: pw_forum-bounces at pwscf.org
> > Date: Tue, 18 Mar 2008 17:18:26 -0300 (ART)
> > Subject: i/o erro in davcio
> > What does this mean?
> 
> it means that you didn't read the troubleshooting
> page
> of the manual or on the quantum-espresso webpage or
> checked the mailing list archive.
> 
> cheers,
> axel.
> 
> >
> >
> >  from davcio : error #  10
> >  i/o error in davcio
> >
> >
> >?lvaro
> >
> >
> >   Abra sua conta no Yahoo! Mail, o ?nico sem
> limite de espa?o para armazenamento!
> >  http://br.mail.yahoo.com/
> >
> > ___
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> >  Pw_forum at pwscf.org
> > 
> http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> 
> 
> 
> -- 
>
===
> Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
> http://www.cmm.upenn.edu
>  Center for Molecular Modeling -- University of
> Pennsylvania
> Department of Chemistry, 231 S.34th Street,
> Philadelphia, PA 19104-6323
> tel: 1-215-898-1582, fax: 1-215-573-6233,
> office-tel: 1-215-898-5425
>
===
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> creates a better idiot.
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[Pw_forum] En: i/o erro in davcio

[Álvaro Alves]

Observa??o: mensagem anexa encaminhada.



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[Pw_forum] Mass of the atomic for relax

[Álvaro Alves]

Hi. The input file is in annex. The version is 3.2.

 Sincerely, ?lvaro

--- Paolo Giannozzi  escreveu:

> 
> On Mar 17, 2008, at 19:28 , ?lvaro Alves wrote:
> 
> > Hi. I'm trying to do a calculation with spin-orbit
> > coupling. However, in my input file always appears
> >
> > from setup : error # 1
> > gamma_only and noncolin not allowed.
> >
> > My grid is
> >
> > K_POINTS{automatic}
> > 2 1 1 0 0 0
> >
> > What can be happening?
> 
> please provide the entire input data file and
> specify which
> version exhibits such behavior
> 
> Paolo
> ---
> Paolo Giannozzi, Dept of Physics, University of
> Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> 
> 
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[Pw_forum] Mass of the atomic for relax

[Álvaro Alves]

Hi. The input file is this

 
calculation = 'scf'
restart_mode=  'from_scratch' 
prefix='cor'
tstress = .true.
tprnfor = .true.
outdir =
'/home/sgi/proj/proj394/asa/trabalhos/moleculas/Co/cor.scf.SpinOrbita'
pseudo_dir =
'/home/sgi/proj/proj394/asa/trabalhos/pseudo'
 /

occupations = 'smearing'
smearing = 'marzari-vanderbilt'
degauss = 0.03 
lspinorb =.true.
noncolin =.true.
starting_magnetization(1) =  0.7
ibrav =  14
A = 7.4885
B = 13.275
C = 13.972
cosAB = -0.24209124
cosBC = -0.230389427
cosAC = -0.207228764
nat=  121 
ntyp= 6
ecutwfc = 32
ecutrho = 256
 /
 
mixing_beta = 0.7 
electron_maxstep = 1000
diagonalization = 'david'
 /
 
 /
 ATOMIC_SPECIES
  Co 58.933200   Co.rel-pz-n-rrkjus.UPF 
  C  12.011  C.pz-van_ak.UPF
  H  1   H.pz-van_ak.UPF
  O  15.9994 O.pz-van_ak.UPF
  F  18.9984032  F.pz-van_asa.UPF
  N  14.00674N.pz-van_ak.UPF
 ATOMIC_POSITIONS {angstrom}
Co   0.857901617   3.896296892   5.771713760
N   -0.133901931   2.914913785   7.131467110
C0.512323327   2.312632304   8.156469372
H1.590783394   2.454319365   8.209323443
C   -0.146689684   1.522631414   9.089433151
H0.443582542   1.035453202   9.861419764
C   -1.543778626   1.347502770   9.005941618
C   -2.212053628   2.018851883   7.961903386
H   -3.290564109   1.939463707   7.840398641
C   -1.479395569   2.768607231   7.051510799
H   -1.959123101   3.265217828   6.209766840
C   -2.249363804   0.485460606   9.946525694
N   -1.692517425  -0.568230087  10.617778193
O   -0.511035292  -1.052731023  10.464343530
C   -2.640639457  -1.082490382  11.686376871
C   -2.233122622  -0.381285568  12.988119704
H   -2.355218295   0.708031135  12.924052211
H   -1.178474421  -0.608625882  13.197576199
H   -2.842441011  -0.741281391  13.828167357
C   -2.503103585  -2.591160979  11.833810767
H   -2.671702947  -3.116991321  10.887167595
H   -3.225077233  -2.955166580  12.578719178
H   -1.493070049  -2.833502780  12.188937818
C   -4.012042792  -0.602632730  11.115337956
C   -4.648508841  -1.591572204  10.124481478
H   -5.495176345  -1.093983078   9.638436767
H   -5.041838777  -2.467077028  10.660695340
H   -3.939190548  -1.926108182   9.354469544
C   -5.019496612  -0.167916996  12.168089851
H   -5.948415519   0.155992415  11.685641300
H   -4.639309559   0.633591352  12.813086234
H   -5.265861205  -1.030237515  12.801836808
O   -4.396082024   1.490057143   9.890295523
N   -3.566921754   0.587722882  10.280723584
N1.848276626   4.874869788   4.408035026
C3.190294518   5.043412068   4.498837987
H3.670258428   4.564095649   5.350396325
C3.920119899   5.790533163   3.584182159
H4.995743160   5.887133881   3.719081697
C3.251878372   6.431899382   2.520877909
C1.858036743   6.236195093   2.428432874
H1.266800603   6.704936703   1.645096197
C1.202072777   5.451876260   3.368571189
H0.126906512   5.288642580   3.309772648
C3.955955034   7.287508793   1.572285588
N5.277115264   7.195456167   1.247058634
O6.112504916   6.305880530   1.651621190
C5.716284502   8.382975076   0.404794955
C6.732565653   7.951662770  -0.641342520
H7.663488227   7.643047427  -0.153292247
H6.973233741   8.813346405  -1.278304026
H6.365479267   7.143473440  -1.285247867
C6.342390022   9.385028679   1.387842649
H7.190830963   8.899475884   1.880717475
H5.631757769   9.722960566   2.153919788
H6.729399266  10.257828607   0.843599528
C4.344380120   8.851087929  -0.174170432
C3.950142183   8.156206670  -1.483319048
H2.895340757   8.380149744  -1.696001120
H4.076828422   7.066970210  -1.428550505
H4.560177334   8.525562458  -2.318965600
C4.190394040  10.359314532  -0.311061113
H3.181299381  10.588236437  -0.677465178
H4.918033932  10.739339124  -1.041879309
H4.339318098  10.879003748   0.642218706
N3.393139286   8.326165612   0.885188639
O2.201868172   8.796008087   1.021076875
O   -0.236822841   3.106430230   4.392225133
C   -0.166261094   1.897025761   3.951679190
C   -1.252568283   1.492429460   3.010746446
C   -1.282946116   0.234497764   2.380611091
H   -0.488241497  -0.488897420   2.551840257
C   -2.358030744  -0.128524125   1.567021433
H   -2.377395577  -1.123651488   1.118328432
C   -3.413831049   0.762278403   1.352969161
H   -4.259414308   0.471262525   0.725961811
C   -3.385440861   2.022890567   1.959428616
H   -4.207290305   2.725198152   1.806208940
C   -2.316084996   2.384909070   2.775870024
H   -2.295449483   3.361917484   3.254881917
C0.840837712   0.972143286   4.331748746
H

[Pw_forum] Mass of the atomic for relax

[Álvaro Alves]

Hi. I'm trying to do a calculation with spin-orbit
coupling. However, in my input file always appears 

from setup : error # 1
gamma_only and noncolin not allowed.

My grid is


K_POINTS{automatic}
2 1 1 0 0 0

What can be happening?

   ?lvaro


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[Pw_forum] chdens.x

[Álvaro Alves]

Hi. Why chdens.x was not created after the
espresso-3.1.1 was Compiled ?

  Alvaro

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[Pw_forum] pseudopotential

[Álvaro Alves]

Hi. How to generate a pseudopotencial LDA for the fluorine..
 
   ?lvaro
 
 
 
 
 
   
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