Re: [Pw_forum] LDA+U and noncolin lspinorb : hub file not written?

[Paolo Giannozzi]

Oh well. Please try the following patch:

diff --git a/PW/src/new_ns.f90 b/PW/src/new_ns.f90
index e6bd283b7..53552c1e3 100644
--- a/PW/src/new_ns.f90
+++ b/PW/src/new_ns.f90
@@ -333,10 +333,10 @@ SUBROUTINE new_ns_nc(ns)
   DO ik = 1, nks

  npw = ngk (ik)
- IF (nks > 1) &
+ IF (nks > 1) THEN
 CALL get_buffer  (evc, nwordwfc, iunwfc, ik)
-
- CALL get_buffer (wfcU, nwordwfcU, iunhub, ik)
+CALL get_buffer (wfcU, nwordwfcU, iunhub, ik)
+ END IF
  !
  ! make the projection - FIXME: use ZGEMM or calbec instead
  !


On Tue, Feb 6, 2018 at 5:10 AM, Christoph Wolf 
wrote:

> The following example crashes with 1 k_point but works if you increase the
> kpoints (tested on qe 6.2 with intel compiler)
>
> &SYSTEM
> ibrav=1,celldm(1)=20.00,ecutwfc=60, ecutrho=600,
> occupations="fixed",
> nat=2,ntyp=2,tot_charge=0.00,
>  noncolin=.true., lspinorb=.true.
> starting_magnetization(1)=0.3, starting_magnetization(2)=0.0
> lda_plus_u=.true.
> lda_plus_u_kind=1
> Hubbard_U(2)=2.2
> Hubbard_J(2,2)=1.75
> Hubbard_J(2,1)=0.0
> /
> &ELECTRONS
> mixing_beta=0.7,conv_thr=1D-9,diago_thr_init=1D-11,electron_maxstep=150
> /
> ATOMIC_SPECIES
> O 15.999 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF
> Fe 55.845 Fe.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
> ATOMIC_POSITIONS (angstrom)
> Fe 0. 0. 0.
> O  0. 0. 1.82000
> K_POINTS (automatic)
>  1 1 1 0 0 0
>
>
> gives:
>
>  iteration #  1 ecut=60.00 Ry beta= 0.70
>  Davidson diagonalization with overlap
>  c_bands:  1 eigenvalues not converged
>  ethr =  1.00E-11,  avg # of iterations = 40.0
>
>  %%%
> %%%
>  Error in routine davcio (13):
>  error while reading from file ".//SOC.hub1"
>  %%%
> %%%
>
> (the file SOC.hub1 is created but has 0 bytes).
>
>
> now increasing the k points to 1 2 1 0 0 0 the calculation runs to end;
>
> Note that the values above are a maybe a bit random as I was just trying
> to figure out where the error comes from!
>
> HTH,
>
> Chris
>
>
>
> On Sun, Feb 4, 2018 at 9:00 PM, Christoph Wolf  > wrote:
>
>> Dear all,
>>
>> sorry for the late response; the problem seems to be that I have
>> specified only one k-point. The system complains about gamma tricks but not
>> about a single k point (1 1 1 0 0 0), when I double the k points the files
>> are properly written!
>>
>> Thanks for your help!
>>
>> Chris
>>
>> On Thu, Jan 25, 2018 at 8:01 PM, Christoph Wolf <
>> wolf.christoph@qns.science> wrote:
>>
>>> Dear all,
>>>
>>> I am trying to perform a calculation with SOC/Noncolin and hubbard_u,
>>> however the calculation fails after the first iteration of the SCF cycle
>>> with an i/o error and complains about the missing prefix.hub1 file, which
>>> is, indeed, empty; The calculation works without hubbard_U or without
>>> noncolin (only LSDA) but not both.
>>>
>>> Is this not implemented or does the error lie on my side?
>>>
>>> &SYSTEM
>>> ibrav=1,celldm(1)=20.00,ecutwfc=60, ecutrho=600,
>>> starting_magnetization(1)=1,occupations="fixed",
>>> nat=2,ntyp=2,tot_charge=0.00,
>>> lda_plus_U=.true.,Hubbard_U(1)=5,  lda_plus_U_kind=1, noncolin=.true.,
>>> lspinorb=.true.
>>> /
>>>
>>> pseudos are from the PSLibrary 1.0.0 and it is an FeO dimer in a box
>>>
>>> Any help is greatly appreciated!
>>>
>>> Best,
>>> Chris
>>> --
>>> Postdoctoral Researcher
>>> Center for Quantum Nanoscience, Institute for Basic Science
>>> Ewha Womans University, Seoul, South Korea
>>>
>>>
>>
>>
>> --
>> Postdoctoral Researcher
>> Center for Quantum Nanoscience, Institute for Basic Science
>> Ewha Womans University, Seoul, South Korea
>>
>>
>
>
> --
> Postdoctoral Researcher
> Center for Quantum Nanoscience, Institute for Basic Science
> Ewha Womans University, Seoul, South Korea
>
>
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>



-- 
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [Pw_forum] LDA+U and noncolin lspinorb : hub file not written?

[Christoph Wolf]

The following example crashes with 1 k_point but works if you increase the
kpoints (tested on qe 6.2 with intel compiler)

&SYSTEM
ibrav=1,celldm(1)=20.00,ecutwfc=60, ecutrho=600,
occupations="fixed",
nat=2,ntyp=2,tot_charge=0.00,
 noncolin=.true., lspinorb=.true.
starting_magnetization(1)=0.3, starting_magnetization(2)=0.0
lda_plus_u=.true.
lda_plus_u_kind=1
Hubbard_U(2)=2.2
Hubbard_J(2,2)=1.75
Hubbard_J(2,1)=0.0
/
&ELECTRONS
mixing_beta=0.7,conv_thr=1D-9,diago_thr_init=1D-11,electron_maxstep=150
/
ATOMIC_SPECIES
O 15.999 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF
Fe 55.845 Fe.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS (angstrom)
Fe 0. 0. 0.
O  0. 0. 1.82000
K_POINTS (automatic)
 1 1 1 0 0 0


gives:

 iteration #  1 ecut=60.00 Ry beta= 0.70
 Davidson diagonalization with overlap
 c_bands:  1 eigenvalues not converged
 ethr =  1.00E-11,  avg # of iterations = 40.0

 %%
 Error in routine davcio (13):
 error while reading from file ".//SOC.hub1"
 %%

(the file SOC.hub1 is created but has 0 bytes).


now increasing the k points to 1 2 1 0 0 0 the calculation runs to end;

Note that the values above are a maybe a bit random as I was just trying to
figure out where the error comes from!

HTH,

Chris



On Sun, Feb 4, 2018 at 9:00 PM, Christoph Wolf 
wrote:

> Dear all,
>
> sorry for the late response; the problem seems to be that I have specified
> only one k-point. The system complains about gamma tricks but not about a
> single k point (1 1 1 0 0 0), when I double the k points the files are
> properly written!
>
> Thanks for your help!
>
> Chris
>
> On Thu, Jan 25, 2018 at 8:01 PM, Christoph Wolf <
> wolf.christoph@qns.science> wrote:
>
>> Dear all,
>>
>> I am trying to perform a calculation with SOC/Noncolin and hubbard_u,
>> however the calculation fails after the first iteration of the SCF cycle
>> with an i/o error and complains about the missing prefix.hub1 file, which
>> is, indeed, empty; The calculation works without hubbard_U or without
>> noncolin (only LSDA) but not both.
>>
>> Is this not implemented or does the error lie on my side?
>>
>> &SYSTEM
>> ibrav=1,celldm(1)=20.00,ecutwfc=60, ecutrho=600,
>> starting_magnetization(1)=1,occupations="fixed",
>> nat=2,ntyp=2,tot_charge=0.00,
>> lda_plus_U=.true.,Hubbard_U(1)=5,  lda_plus_U_kind=1, noncolin=.true.,
>> lspinorb=.true.
>> /
>>
>> pseudos are from the PSLibrary 1.0.0 and it is an FeO dimer in a box
>>
>> Any help is greatly appreciated!
>>
>> Best,
>> Chris
>> --
>> Postdoctoral Researcher
>> Center for Quantum Nanoscience, Institute for Basic Science
>> Ewha Womans University, Seoul, South Korea
>>
>>
>
>
> --
> Postdoctoral Researcher
> Center for Quantum Nanoscience, Institute for Basic Science
> Ewha Womans University, Seoul, South Korea
>
>


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Ewha Womans University, Seoul, South Korea
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Re: [Pw_forum] LDA+U and noncolin lspinorb : hub file not written?

[Paolo Giannozzi]

On Sun, Feb 4, 2018 at 1:00 PM, Christoph Wolf 
wrote:


> sorry for the late response; the problem seems to be that I have specified
> only one k-point. The system complains about gamma tricks but not about a
> single k point (1 1 1 0 0 0), when I double the k points the files are
> properly written!
>

could you please provide an example that exhibits such behavior?

Paolo
-- 
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
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Re: [Pw_forum] LDA+U and noncolin lspinorb : hub file not written?

[Christoph Wolf]

Dear all,

sorry for the late response; the problem seems to be that I have specified
only one k-point. The system complains about gamma tricks but not about a
single k point (1 1 1 0 0 0), when I double the k points the files are
properly written!

Thanks for your help!

Chris

On Thu, Jan 25, 2018 at 8:01 PM, Christoph Wolf 
wrote:

> Dear all,
>
> I am trying to perform a calculation with SOC/Noncolin and hubbard_u,
> however the calculation fails after the first iteration of the SCF cycle
> with an i/o error and complains about the missing prefix.hub1 file, which
> is, indeed, empty; The calculation works without hubbard_U or without
> noncolin (only LSDA) but not both.
>
> Is this not implemented or does the error lie on my side?
>
> &SYSTEM
> ibrav=1,celldm(1)=20.00,ecutwfc=60, ecutrho=600,
> starting_magnetization(1)=1,occupations="fixed",
> nat=2,ntyp=2,tot_charge=0.00,
> lda_plus_U=.true.,Hubbard_U(1)=5,  lda_plus_U_kind=1, noncolin=.true.,
> lspinorb=.true.
> /
>
> pseudos are from the PSLibrary 1.0.0 and it is an FeO dimer in a box
>
> Any help is greatly appreciated!
>
> Best,
> Chris
> --
> Postdoctoral Researcher
> Center for Quantum Nanoscience, Institute for Basic Science
> Ewha Womans University, Seoul, South Korea
>
>


-- 
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Ewha Womans University, Seoul, South Korea
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Re: [Pw_forum] LDA+U and noncolin lspinorb : hub file not written?

[FARAH MARSUSI]

For my system, doped graphene, this is working and I got the output. However, I 
used gaussian smearing.

Farah,
Amirkabir University


> Is PW/example/example12 working?
> 
> On Thu, Jan 25, 2018 at 12:01 PM, Christoph Wolf  > wrote:
> 
> > Dear all,
> >
> > I am trying to perform a calculation with SOC/Noncolin and hubbard_u,
> > however the calculation fails after the first iteration of the SCF cycle
> > with an i/o error and complains about the missing prefix.hub1 file, which
> > is, indeed, empty; The calculation works without hubbard_U or without
> > noncolin (only LSDA) but not both.
> >
> > Is this not implemented or does the error lie on my side?
> >
> > &SYSTEM
> > ibrav=1,celldm(1)=20.00,ecutwfc=60, ecutrho=600,
> > starting_magnetization(1)=1,occupations="fixed",
> > nat=2,ntyp=2,tot_charge=0.00,
> > lda_plus_U=.true.,Hubbard_U(1)=5,  lda_plus_U_kind=1, noncolin=.true.,
> > lspinorb=.true.
> > /
> >
> > pseudos are from the PSLibrary 1.0.0 and it is an FeO dimer in a box
> >
> > Any help is greatly appreciated!
> >
> > Best,
> > Chris
> > --
> > Postdoctoral Researcher
> > Center for Quantum Nanoscience, Institute for Basic Science
> > Ewha Womans University, Seoul, South Korea
> >
> >
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> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> 
> 
> 
> -- 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> -- 
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Re: [Pw_forum] LDA+U and noncolin lspinorb : hub file not written?

[Paolo Giannozzi]

Is PW/example/example12 working?

On Thu, Jan 25, 2018 at 12:01 PM, Christoph Wolf  wrote:

> Dear all,
>
> I am trying to perform a calculation with SOC/Noncolin and hubbard_u,
> however the calculation fails after the first iteration of the SCF cycle
> with an i/o error and complains about the missing prefix.hub1 file, which
> is, indeed, empty; The calculation works without hubbard_U or without
> noncolin (only LSDA) but not both.
>
> Is this not implemented or does the error lie on my side?
>
> &SYSTEM
> ibrav=1,celldm(1)=20.00,ecutwfc=60, ecutrho=600,
> starting_magnetization(1)=1,occupations="fixed",
> nat=2,ntyp=2,tot_charge=0.00,
> lda_plus_U=.true.,Hubbard_U(1)=5,  lda_plus_U_kind=1, noncolin=.true.,
> lspinorb=.true.
> /
>
> pseudos are from the PSLibrary 1.0.0 and it is an FeO dimer in a box
>
> Any help is greatly appreciated!
>
> Best,
> Chris
> --
> Postdoctoral Researcher
> Center for Quantum Nanoscience, Institute for Basic Science
> Ewha Womans University, Seoul, South Korea
>
>
> ___
> Pw_forum mailing list
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>



-- 
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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[Pw_forum] LDA+U and noncolin lspinorb : hub file not written?

[Christoph Wolf]

Dear all,

I am trying to perform a calculation with SOC/Noncolin and hubbard_u,
however the calculation fails after the first iteration of the SCF cycle
with an i/o error and complains about the missing prefix.hub1 file, which
is, indeed, empty; The calculation works without hubbard_U or without
noncolin (only LSDA) but not both.

Is this not implemented or does the error lie on my side?

&SYSTEM
ibrav=1,celldm(1)=20.00,ecutwfc=60, ecutrho=600,
starting_magnetization(1)=1,occupations="fixed",
nat=2,ntyp=2,tot_charge=0.00,
lda_plus_U=.true.,Hubbard_U(1)=5,  lda_plus_U_kind=1, noncolin=.true.,
lspinorb=.true.
/

pseudos are from the PSLibrary 1.0.0 and it is an FeO dimer in a box

Any help is greatly appreciated!

Best,
Chris
-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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Re: [Pw_forum] LDA+U inclusion of Hubbard U term on f and d electrons simultaneously

[Giuseppe Mattioli]

Dear Anna
AFAIK the DFT+U+V has not been implemented yet in the main trunk of  
QE. The same holds for the "generalized" Hubbard approach known as  
ACBN0 pseudo-hybrid functional (PRX 5, 011006 (2015)), which would be  
suitable for your purpose. I would be very glad, like you, to know  
more on these subjects from developers... :-)
HTH
Giuseppe

Quoting Anna Garden :

> Dear all,
>
> We are trying to use LDA+U on a series of rare earth nitrides using  
> Quantum Espresso. We have obtained the PAW datasets of Topsakal et  
> al. (Comput. Mater. Sci., 95, 263-270 (2014)). In the same paper  
> both U_f and U_d values (i.e. values for the Hubbard U term on f and  
> d electrons) are suggested for many of the rare earths and we were  
> wondering whether it is possible to include both U_f and U_d  
> simultaneously. We are aware that this has been discusssed in  
> previous posts and that a DFT+U+V was planned for implementation but  
> we are unsure as to whether this has been released yet. Any  
> information on this would be really helpful, thanks in advance.
> 
>
> Anna Garden
> Department of Chemistry
> University of Otago
> Dunedin
> New Zealand
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GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: 

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[Pw_forum] LDA+U inclusion of Hubbard U term on f and d electrons simultaneously

[Anna Garden]

Dear all,

We are trying to use LDA+U on a series of rare earth nitrides using Quantum 
Espresso. We have obtained the PAW datasets of Topsakal et al. (Comput. Mater. 
Sci., 95, 263-270 (2014)). In the same paper both U_f and U_d values (i.e. 
values for the Hubbard U term on f and d electrons) are suggested for many of 
the rare earths and we were wondering whether it is possible to include both 
U_f and U_d simultaneously. We are aware that this has been discusssed in 
previous posts and that a DFT+U+V was planned for implementation but we are 
unsure as to whether this has been released yet. Any information on this would 
be really helpful, thanks in advance.


Anna Garden
Department of Chemistry
University of Otago
Dunedin
New Zealand
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[Pw_forum] LDA+U PDOS

[FARAH MARSUSI]

Dear Users,

After successful calculations of scf and nscf procedures for graphene within 
DFT+U, QE complains when applying projwfc.x utility to calculate PDOS:  
"Error in routine set_hubbard_l (1): pseudopotential not yet inserted"
Perhaps d-orbitals like symmetries for C hybridization be the problem, while l 
was set to 1. 
Would be very grateful for any help to solve it.


Best regards,
F. Marsusi,

Department of Physics,
Amirkabir University of Technology.​
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Re: [Pw_forum] LDA+U for p orbitals

[Federico Iori]

Yes 



Federico IORI 
Marie Curie Fellow 
Laboratoire de Physique des Solides 
Bâtiment 510 - Rue André Rivière 
91400 Orsay 


- Mensaje original -

De: "FARAH MARSUSI"  
Para: "pw forum"  
Enviados: Jueves, 9 de Febrero 2017 9:55:03 
Asunto: [Pw_forum] LDA+U for p orbitals 

Dear all, 

Does LDA+U implemented in QE can work also for p orbitals? 

Best regards, 

F. Marsusi, 

Amirkabir University of Technology.​ 

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[Pw_forum] LDA+U for p orbitals

[FARAH MARSUSI]

Dear all,
Does LDA+U implemented in QE can work also for p orbitals?

Best regards,
F. Marsusi,

Amirkabir University of Technology.​___
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Re: [Pw_forum] lda+U abinitio U

[Lorenzo Paulatto]

Thank you Matteo,
this should be doable, and thank you for providing the tutorial, even if it is 
a bit rough on the edges it was very useful.


On Monday, September 5, 2016 12:11:42 AM CEST Matteo Cococcioni wrote:
> Hi Lorenzo,
> 
> the two tutorial should be quite equivalent, although the one Federico
> found is more recent and probably I updated some details.
> 
> Regarding your questions: as far as I understand you are only interested in
> U on one specific atomic species of your materials. You could do that by
> doing two perturbations: one on the atom you are interested in, the second
> on all the other atoms (which you treat as a "macro-atom") at the same
> time. Of course the occupation of this second "extended atom" is the sum of
> the occupations of the atoms it is composed by. you then construct a 2x2
> response matrix that, once inverted, should give you the U you are looking
> for (throwing away the one for the "macro-atom").
> This only limits the number of perturbation but still requires a supercell
> of sufficiently large size.
> 
> We are working on a way to make the whole procedure more efficient, through
> automatizing the linear-response, but the code is not ready yet.
> 
> Best,
> 
> Matteo
> 
> On Fri, Sep 2, 2016 at 5:55 PM, Lorenzo Paulatto <
> 
> lorenzo.paula...@impmc.upmc.fr> wrote:
> > Hello,
> > I have a question about how to compute the abinitio U, I'm following the
> > online Santa Barbara 2009 tutorial (and trying to use the script therein)
> > and
> > PRB 71, 35105 (2005).
> > 
> > I have a system that is not very large but quite heavy to compute, and
> > have
> > several atomic species (3 at first, then 4) but only one is problematic,
> > as it
> > is could be Cerium or other Lanthanoids.
> > 
> > It would be quite anoying and very cpu time consuming for me to properly*
> > compute U by finite response for all the species, but I'm not sure that
> > 1. it is possible with the available toolchain
> > 2. it makes sense
> > 
> > Also, if somebody (e.g. Matteo) has some more recent and/or more user
> > friendly
> > code to compute dalpha/dn I'm a taker.
> > 
> > thank you for your help!
> > 
> > *) by properly I mean take care that it is converged with the supercell
> > size
> > 
> > --
> > Dr. Lorenzo Paulatto
> > IdR @ IMPMC -- CNRS & Université Paris 6
> > +33 (0)1 44 275 084 / skype: paulatz
> > http://www.impmc.upmc.fr/~paulatto/
> > 23-24/4é16 Boîte courrier 115,
> > 4 place Jussieu 75252 Paris Cédex 05
> > 
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Re: [Pw_forum] lda+U abinitio U

[Matteo Cococcioni]

Hi Lorenzo,

the two tutorial should be quite equivalent, although the one Federico
found is more recent and probably I updated some details.

Regarding your questions: as far as I understand you are only interested in
U on one specific atomic species of your materials. You could do that by
doing two perturbations: one on the atom you are interested in, the second
on all the other atoms (which you treat as a "macro-atom") at the same
time. Of course the occupation of this second "extended atom" is the sum of
the occupations of the atoms it is composed by. you then construct a 2x2
response matrix that, once inverted, should give you the U you are looking
for (throwing away the one for the "macro-atom").
This only limits the number of perturbation but still requires a supercell
of sufficiently large size.

We are working on a way to make the whole procedure more efficient, through
automatizing the linear-response, but the code is not ready yet.

Best,

Matteo

On Fri, Sep 2, 2016 at 5:55 PM, Lorenzo Paulatto <
lorenzo.paula...@impmc.upmc.fr> wrote:

> Hello,
> I have a question about how to compute the abinitio U, I'm following the
> online Santa Barbara 2009 tutorial (and trying to use the script therein)
> and
> PRB 71, 35105 (2005).
>
> I have a system that is not very large but quite heavy to compute, and have
> several atomic species (3 at first, then 4) but only one is problematic,
> as it
> is could be Cerium or other Lanthanoids.
>
> It would be quite anoying and very cpu time consuming for me to properly*
> compute U by finite response for all the species, but I'm not sure that
> 1. it is possible with the available toolchain
> 2. it makes sense
>
> Also, if somebody (e.g. Matteo) has some more recent and/or more user
> friendly
> code to compute dalpha/dn I'm a taker.
>
> thank you for your help!
>
> *) by properly I mean take care that it is converged with the supercell
> size
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> +33 (0)1 44 275 084 / skype: paulatz
> http://www.impmc.upmc.fr/~paulatto/
> 23-24/4é16 Boîte courrier 115,
> 4 place Jussieu 75252 Paris Cédex 05
>
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Re: [Pw_forum] lda+U abinitio U

[Federico Iori]

Hi. 
I found this online... 

http://www.iiserpune.ac.in/~smr2626/hands_on/week1/july4/ 

could it help? 



Federico IORI 
Marie Curie Fellow 
Laboratoire de Physique des Solides 
Bâtiment 510 - Rue André Rivière 
91400 Orsay 


- Mensaje original -

De: "Lorenzo Paulatto"  
Para: "pw forum"  
Enviados: Viernes, 2 de Septiembre 2016 17:55:55 
Asunto: [Pw_forum] lda+U abinitio U 

Hello, 
I have a question about how to compute the abinitio U, I'm following the 
online Santa Barbara 2009 tutorial (and trying to use the script therein) and 
PRB 71, 35105 (2005). 

I have a system that is not very large but quite heavy to compute, and have 
several atomic species (3 at first, then 4) but only one is problematic, as it 
is could be Cerium or other Lanthanoids. 

It would be quite anoying and very cpu time consuming for me to properly* 
compute U by finite response for all the species, but I'm not sure that 
1. it is possible with the available toolchain 
2. it makes sense 

Also, if somebody (e.g. Matteo) has some more recent and/or more user friendly 
code to compute dalpha/dn I'm a taker. 

thank you for your help! 

*) by properly I mean take care that it is converged with the supercell size 

-- 
Dr. Lorenzo Paulatto 
IdR @ IMPMC -- CNRS & Université Paris 6 
+33 (0)1 44 275 084 / skype: paulatz 
http://www.impmc.upmc.fr/~paulatto/ 
23-24/4é16 Boîte courrier 115, 
4 place Jussieu 75252 Paris Cédex 05 

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[Pw_forum] lda+U abinitio U

[Lorenzo Paulatto]

Hello,
I have a question about how to compute the abinitio U, I'm following the 
online Santa Barbara 2009 tutorial (and trying to use the script therein) and 
PRB 71, 35105 (2005).

I have a system that is not very large but quite heavy to compute, and have 
several atomic species (3 at first, then 4) but only one is problematic, as it 
is could be Cerium or other Lanthanoids. 

It would be quite anoying and very cpu time consuming for me to properly* 
compute U by finite response for all the species, but I'm not sure that
1. it is possible with the available toolchain
2. it makes sense

Also, if somebody (e.g. Matteo) has some more recent and/or more user friendly 
code to compute dalpha/dn I'm a taker.

thank you for your help!

*) by properly I mean take care that it is converged with the supercell size

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
23-24/4é16 Boîte courrier 115, 
4 place Jussieu 75252 Paris Cédex 05

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[Pw_forum] LDA+U job does not start on QE 5.2.1

[Reinaldo Pis Diez]

Dear folks,

I'm trying to run a vc-relax job in a TiO2 supercell with 72 atoms 
(48 O + 24 Ti) including Hubbard's U for both Ti d states and O p 
states using LDA and US pseudos. I must say that the same job 
without U's ended normally. Actually I'm using the converged atomic 
positions and cell parameters as input geometry for the LDA+U job.


I'm trying to run in parallel in different nodes of a cluster, using 
only MPI in some cases and only openMP (in one node) in some others, 
the nodes have 8 GB each. I always have the same result: After 
entering the Hubbard initialization part of the program the job ends 
without much information about the crash (no CRASH file is created). 
The final portion of the output is


N of occupied +U levels =  240.00
 --- exit write_ns ---
 Atomic wfc used for LDA+U Projector are NOT orthogonalized

I attached both the input and the output to this mail. Could it be a 
memory problem? Any hints to succeed with the job would be welcome.


I'm using 5.2.1 version of QE compiled with gfortran/gcc 4.4.7 under 
CentOs 6.6, fftw-3.3.4 and openmpi-1.6.5.


Regards,

Reinaldo

Reinaldo Pis Diez
PhD in Chemistry
Principal Researcher - CONICET (Argentina)
Associated Professor - UNLP (Argentina)
Email: pis_diez.at.quimica.unlp.edu.ar
Tel: +54 221 424 0172


 Program PWSCF v.5.2.0 starts on 21Jun2016 at 12:20:22 

 This program is part of the open-source Quantum ESPRESSO suite
 for quantum simulation of materials; please cite
 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
  URL http://www.quantum-espresso.org";, 
 in publications or presentations arising from this work. More details at
 http://www.quantum-espresso.org/quote

 Parallel version (MPI & OpenMP), running on   8 processor cores
 Number of MPI processes: 1
 Threads/MPI process: 8
 Waiting for input...
 Reading input from standard input

 Current dimensions of program PWSCF are:
 Max number of different atomic species (ntypx) = 10
 Max number of k-points (npk) =  4
 Max angular momentum in pseudopotentials (lmaxx) =  3

 IMPORTANT: XC functional enforced from input :
 Exchange-correlation  = PZ ( 1  1  0  0 0 0)
 Any further DFT definition will be discarded
 Please, verify this is what you really want


 Subspace diagonalization in iterative solution of the eigenvalue problem:
 a serial algorithm will be used

 Found symmetry operation: I + (  0.  0.  0.)
 This is a supercell, fractional translations are disabled

 G-vector sticks info
 
 sticks:   dense  smooth PW G-vecs:dense   smooth  PW
 Sum   131576573   1757  1090945   385637   53329



 bravais-lattice index =6
 lattice parameter (alat)  =  17.1703  a.u.
 unit-cell volume  =4873.8414 (a.u.)^3
 number of atoms/cell  =   72
 number of atomic types=2
 number of electrons   =   576.00
 number of Kohn-Sham states=  288
 kinetic-energy cutoff =  70.  Ry
 charge density cutoff = 560.  Ry
 convergence threshold =  1.0E-06
 mixing beta   =   0.8000
 number of iterations used =8  plain mixing
 Exchange-correlation  = PZ ( 1  1  0  0 0 0)
 nstep =   50


 celldm(1)=  17.170283  celldm(2)=   0.00  celldm(3)=   0.962807
 celldm(4)=   0.00  celldm(5)=   0.00  celldm(6)=   0.00

 crystal axes: (cart. coord. in units of alat)
   a(1) = (   1.00   0.00   0.00 )  
   a(2) = (   0.00   1.00   0.00 )  
   a(3) = (   0.00   0.00   0.962807 )  

 reciprocal axes: (cart. coord. in units 2 pi/alat)
   b(1) = (  1.00  0.00  0.00 )  
   b(2) = (  0.00  1.00  0.00 )  
   b(3) = (  0.00  0.00  1.038630 )  


 PseudoPot. # 1 for Ti read from file:
 ../../Pseudos/Ti.pz-sp-van_ak.UPF
 MD5 check sum: 545d0e6e05332b8871a8093f427cb0ca
 Pseudo is Ultrasoft, Zval = 12.0
 Generated by new atomic code, or converted to UPF format
 Using radial grid of  851 points,  6 beta functions with: 
l(1) =   0
l(2) =   0
l(3) =   1
l(4) =   1
l(5) =   2
l(6) =   2
 Q(r) pseudized with  8 coefficients,  rinner =1.000   1.000   1.000
   1.000   1.000

 PseudoPot. # 2 for O  read from file:
 ../../Pseudos/O.pz-van_ak.UPF
 MD5 check sum: d814fcb982dd9af4fc6452aae6bb9318
 Pseudo is Ultrasoft, Zval =  6.0
 Generated by new atomic code, or converted to UPF format
 Using radial gr

Re: [Pw_forum] LDA+U+Phonons in QE 5.3.0

[W2AGZ]

Matteo, thanks for getting back.  If there’s any “simple” chore I might be able 
to help with, let me know.  Hope to see you at APS March Baltimore upcoming.

 

Ciao, -Paul

 

From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf 
Of Matteo Cococcioni
Sent: Thursday, January 21, 2016 11:08 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] LDA+U+Phonons in QE 5.3.0

 

Dear Paul,

 

yes, the implementation that allows DFPT calculations from a DFT+U ground state 
is quite substantial (especially with US PPs). Unfortunately, we could only 
work on this project intermittently for the past years, and the progress has 
been slow. We are still working to improve the code and clear some problems; it 
will be released in some form when we feel it is ready. 

 

Matteo

 

 

On Sun, Jan 17, 2016 at 2:10 AM, W2AGZ  wrote:

I just had a quick look at the source code, phq.readin.f90 in QE release 5.3.0, 
and see that support of lda_plus_u is still not supported for the calculation 
of electron-phonon interactions in Hubbard manifolds.  It’s been a number of 
years since this issue was originally posted on pw_forum.  Is their a 
particular problem within the QE formalism, maybe in the basis set resulting 
from a Hubbard calculation, that would make this extremely difficult…or 
impossible…to implement?   What source code routines would need 
modification/replacement?

 

Thanks, -Paul  

 

Paul Michael Grant, PhD

Physicist and Science Writer

Senior Life Fellow, American Physical Society

Fellow, Institute of Physics, United Kingdom

APS Distinguished Lecturer on Applications of Physics (2014-15) 

Staff Associate, Jet Propulsion Laboratory, NASA (2011-15)

Visiting Scholar, Applied Physics, Stanford (2005-2008)

EPRI Science Fellow (Retired)

IBM Research Staff Member/Manager Emeritus

Principal, W2AGZ Technologies

 <mailto:w2...@w2agz.com> w2...@w2agz.com

 <http://www.w2agz.com/> http://www.w2agz.com

 


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Re: [Pw_forum] LDA+U+Phonons in QE 5.3.0

[Matteo Cococcioni]

Dear Paul,

yes, the implementation that allows DFPT calculations from a DFT+U ground
state is quite substantial (especially with US PPs). Unfortunately, we
could only work on this project intermittently for the past years, and the
progress has been slow. We are still working to improve the code and clear
some problems; it will be released in some form when we feel it is ready.

Matteo


On Sun, Jan 17, 2016 at 2:10 AM, W2AGZ  wrote:

> I just had a quick look at the source code, phq.readin.f90 in QE release
> 5.3.0, and see that support of lda_plus_u is still not supported for the
> calculation of electron-phonon interactions in Hubbard manifolds.  It’s
> been a number of years since this issue was originally posted on pw_forum.
> Is their a particular problem within the QE formalism, maybe in the basis
> set resulting from a Hubbard calculation, that would make this extremely
> difficult…or impossible…to implement?   What source code routines would
> need modification/replacement?
>
>
>
> Thanks, -Paul
>
>
>
> *Paul Michael Grant, PhD*
>
> *Physicist and Science Writer*
>
> *Senior Life Fellow, American Physical Society*
>
> *Fellow, Institute of Physics, United Kingdom*
>
> *APS Distinguished Lecturer on Applications of Physics (2014-15) *
>
> *Staff Associate, Jet Propulsion Laboratory, NASA (2011-15)*
>
> *Visiting Scholar, Applied Physics, Stanford (2005-2008)*
>
> *EPRI Science Fellow (Retired)*
>
> *IBM Research Staff Member/Manager Emeritus*
>
> *Principal, W2AGZ Technologies*
>
> *w2...@w2agz.com *
>
> *http://www.w2agz.com* 
>
>
>
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[Pw_forum] LDA+U+Phonons in QE 5.3.0

[W2AGZ]

I just had a quick look at the source code, phq.readin.f90 in QE release
5.3.0, and see that support of lda_plus_u is still not supported for the
calculation of electron-phonon interactions in Hubbard manifolds.  It's been
a number of years since this issue was originally posted on pw_forum.  Is
their a particular problem within the QE formalism, maybe in the basis set
resulting from a Hubbard calculation, that would make this extremely
difficult.or impossible.to implement?   What source code routines would need
modification/replacement?

 

Thanks, -Paul  

 

Paul Michael Grant, PhD

Physicist and Science Writer

Senior Life Fellow, American Physical Society

Fellow, Institute of Physics, United Kingdom

APS Distinguished Lecturer on Applications of Physics (2014-15) 

Staff Associate, Jet Propulsion Laboratory, NASA (2011-15)

Visiting Scholar, Applied Physics, Stanford (2005-2008)

EPRI Science Fellow (Retired)

IBM Research Staff Member/Manager Emeritus

Principal, W2AGZ Technologies

  w2...@w2agz.com

  http://www.w2agz.com

 

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[Pw_forum] lda+u and magnetization

[Jaret Qi]

Dear qe users,I have couple of questions:1) do I need to include the lda+u and 
magnetization parameters for the convergence tests? 2) When I use lda+u for 
relaxation and then decide to do magnetization, do I need to again use the 
lda+u parameters in my input run or no?

Regards,Jaret
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Re: [Pw_forum] LDA+U+spin-orbit coupling?

[Paolo Giannozzi]

On Tue, Sep 1, 2015 at 4:16 PM, E. H. Smith  wrote:

When I add that line I get the error
>
>  from  read_namelists  : error #19
>
>   reading namelist system
>

that line is correct. Some compilers may not like two occurrences of the
same variable:


> occupations='fixed'
>


> occupations='smearing', smearing='cold', degauss=0.02
>

If this is not the reason: you are using an old version of the executable.

diagonalization='cg'
>

don't use this option unless you have a good reason.

Paolo

-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [Pw_forum] LDA+U+spin-orbit coupling?

[E. H. Smith]

When I add that line I get the error

 from  read_namelists  : error #19

  reading namelist system


For reference, here is my input.scf :


&SYSTEM
ibrav=0,
celldm(1)=7.257709698d0,nat=7,ntyp=3,
ecutwfc=150,ecutrho=450,
occupations='fixed'
starting_magnetization(2) = 1
lda_plus_u=.TRUE.
lda_plus_u_kind=1,
occupations='smearing', smearing='cold', degauss=0.02
Hubbard_U(2)=4.5,
lspinorb=.true.,
noncolin=.true.,
/
&ELECTRONS
conv_thr=1.0D-8,
mixing_mode='plain',
mixing_beta=0.7,
diagonalization='cg',
/
ATOMIC_SPECIES
 Ca 40.078 ca_pbesol_v1.uspp.F.UPF
 Ru 101.07 ru_pbesol_v1.2.uspp.F.UPF
 O  15.999 o_pbesol_v1.2.uspp.F.UPF

ATOMIC_POSITIONS
Ca 0.3527930.3527920.705551
Ca 0.6472070.6472080.294449
Ru 0.000.000.00
O  0.000.500.00
O  0.500.000.00
O  0.1696540.1696540.339155
O  0.8303460.8303460.660845

K_POINTS automatic
 6 6 6 0 0 0

CELL_PARAMETERS cubic
1.00-0.000108   -0.48
-0.000108   1.00-0.48
-0.499910   -0.499910   1.554608


Thank you,
Eva

On Tue, Sep 1, 2015 at 2:08 AM, Paolo Giannozzi 
wrote:

> I think you have to specify "lda_plus_u_kind=1"
>
> Paolo
>
> On Tue, Sep 1, 2015 at 12:33 AM, E. H. Smith  wrote:
>
>> Dear all,
>>
>> I have been trying to do computations on a system with both a Hubbard U
>> and spin-orbit coupling. However, when I set
>>
>> lda_plus_u=.TRUE.
>>
>> Hubbard_U(2)=4.5,
>>
>> lspinorb=.true.,
>>
>> noncolin=.true.,
>>
>>
>> I get the following error:
>>
>>  from vhpsi : error # 1
>>
>>  nstart<>counter
>>
>> I found an old thread on the forum from 2010 describing the same problem.
>>
>> http://qe-forge.org/pipermail/pw_forum/2010-May/091318.html
>>
>> At the time, LDA+U+spin orbit coupling was not supported. Is this still
>> the case?
>>
>> Thanks in advance,
>> Eva Smith
>>
>> ___
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>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
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Re: [Pw_forum] LDA+U+spin-orbit coupling?

[Paolo Giannozzi]

I think you have to specify "lda_plus_u_kind=1"

Paolo

On Tue, Sep 1, 2015 at 12:33 AM, E. H. Smith  wrote:

> Dear all,
>
> I have been trying to do computations on a system with both a Hubbard U
> and spin-orbit coupling. However, when I set
>
> lda_plus_u=.TRUE.
>
> Hubbard_U(2)=4.5,
>
> lspinorb=.true.,
>
> noncolin=.true.,
>
>
> I get the following error:
>
>  from vhpsi : error # 1
>
>  nstart<>counter
>
> I found an old thread on the forum from 2010 describing the same problem.
>
> http://qe-forge.org/pipermail/pw_forum/2010-May/091318.html
>
> At the time, LDA+U+spin orbit coupling was not supported. Is this still
> the case?
>
> Thanks in advance,
> Eva Smith
>
> ___
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>



-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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[Pw_forum] LDA+U+spin-orbit coupling?

[E. H. Smith]

Dear all,

I have been trying to do computations on a system with both a Hubbard U and
spin-orbit coupling. However, when I set

lda_plus_u=.TRUE.

Hubbard_U(2)=4.5,

lspinorb=.true.,

noncolin=.true.,


I get the following error:

 from vhpsi : error # 1

 nstart<>counter

I found an old thread on the forum from 2010 describing the same problem.

http://qe-forge.org/pipermail/pw_forum/2010-May/091318.html

At the time, LDA+U+spin orbit coupling was not supported. Is this still the
case?

Thanks in advance,
Eva Smith
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[Pw_forum] LDA+U+Phonons

[W2AGZ]

Way back in the summer of 2008, I posted several threads regarding the
possibility of eventually incorporating into QE a tool to compute the
electron-phonon interaction in Mott-Hubbard systems (especially doped)
following an appropriate LDA+U scf computation.  Yet I see such a tool still
remains unavailable up to the present QE-5.1.2 release.  At the time (2008),
I had a very pleasant e-mail exchange with the late Eyvaz Isaev.  I regret
not having the opportunity to meet him in person before his passing, a great
loss to our community.  Eyvaz agreed such a tool would indeed be useful,
but, at the time, there was a need for more urgent fixes to the el-ph
package.  I was also supported in my request by several others in the QE
community, for example, Matteo Cocionni, Nicola Marzari and Alex Kohlmeyer.
I do recall a posting from Andrea Floris at physic.fu-berlin.de that an
implementation would soon be available, and I even offered to be a
beta-tester.  

 

I do not believe a DFT-implemented phonon-spinon coupling tool is available
on any of the other usual well-known production packages (at least those of
which I am familiar), such as VASP, WIEN2k, Abinit, CASTEP, nor within
response function packages like YAMBO, Gitorius, Octopus.again those I'm
familiar with.  Should I be presently "ignorant" of other packages that may
contain this feature, please point me appropriately.

 

Why would availability of such a tool be a critical contribution to
condensed matter physics?

 

I maintain the great remaining mystery held over from 20th century CMP is
the pairing mechanism of high temperature superconductivity in doped
Mott-Hubbard insulators (for background, please read my 2011 editorial in
Nature, "The Great Quantum Conundrum,"
(http://w2agz.com/Publications/Opinion%20

&%20Commentary/W2AGZ/Nature/%282011%29%20The%20great%20quantum%20conundrum,%
20Nature%20476,%2037.pdf)).

 

Wouldn't it be exciting if the QE community could aid in the solution of
this "Conundrum?"

 

Regards, -Paul

 

Paul Michael Grant, PhD

Physicist and Science Writer

Senior Life Fellow, American Physical Society

Fellow, Institute of Physics, United Kingdom

APS Distinguished Lecturer on Applications of Physics (2014-15) 

Staff Associate, Jet Propulsion Laboratory, NASA (2011-15)

Visiting Scholar, Applied Physics, Stanford (2005-2008)

EPRI Science Fellow (Retired)

IBM Research Staff Member/Manager Emeritus

Principal, W2AGZ Technologies

  w2...@w2agz.com

  http://www.w2agz.com

 

 

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[Pw_forum] LDA+U

[Suza W]

Hello All,

Umat.out  file provides U0 and U values.

Is this U the effective Hubbard U ?

What is J value then ?

Is the difference  (U-U0)  related to J value ?

Thanks in advance.

Yours sincerely,

Suza W.

R&D Assistant,

Kakatiya University,
India.
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[Pw_forum] LDA+U problem

[Sclauzero Gabriele]

Well, this is not enough to prove that this was the real problem.
If you look into your pseudopotential file (with a simple text editor), you 
should search for something like ?number_of_wfc? in the header. If the number 
is 0, surely you cannot use that PP in LDA+U calculations (but it should be OK 
for plain LDA, of course).

Best regards,


Gabriele



> Hello,
> 
> I see. I just use this potential and the problem is gone if U is not 
> included. Thank you.
> 
> Jiajie








Dr. Gabriele Sclauzero
Materials Theory (D_MATL)
ETH Zurich, HIT G 43.2
Wolfgang-Pauli-Str. 27
8093 Z?rich, Switzerland

Phone +41 44 633 94 10
Fax +41 44 633 14 59
gabriele.sclauzero at mat.ethz.ch
www.theory.mat.ethz.ch/people/postdocs/gsclauze

[Pw_forum] LDA+U problem

[Jiajie Zhu]

Hello,

I see. I just use this potential and the problem is gone if U is not included. 
Thank you.

Jiajie


From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf 
of Sclauzero  Gabriele [gabriele.sclauz...@mat.ethz.ch]
Sent: Monday, October 06, 2014 5:16 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] LDA+U problem

Dear Jiajie,

on top of all these problems mentioned by Matteo and Andrei, there can be 
issues when the pseudopotential is not in a ?standard? format. For instance, if 
it was converted from another format, the atomic wave functions might be 
missing from the file (as, for instance, in the only Eu PP present on the QE 
website: 
http://www.quantum-espresso.org/wp-content/uploads/upf_files/Eu.pz-sp-hgh.UPF).

HTH

GS

> Jiajie,
>
> I think I encountered a similar error message before when I was trying to use 
> fully relativistic pseudopotentials in a spin collinear (nspin=2) calculation 
> while non-collinear calculation with spin-orbit seemed to work.
>
> Best regards,
> Andrei
>
> On Mon, Oct 6, 2014 at 7:53 AM, Jiajie Zhu  wrote:
> Hello,
>
> I meet problems with error message "Error in routine offset_atom_wfc (48): 
> wrong offset", when I try to do a LDA+U calculation. My system consists of W 
> Se and Eu atoms and I apply U on Eu atom with following tags in &SYSTEM:
>
> lda_plus_u=.TURE.
> lda_plus_u_kind=0
> Hubbard_U(3) = 6.0  (Eu is the 3rd species)
>
> Anyone knows the solution?
>
> Thx
>
> Jiajie Zhu
>
>
>
> This message and its contents including attachments are intended solely for 
> the original recipient. If you are not the intended recipient or have 
> received this message in error, please notify me immediately and delete this 
> message from your computer system. Any unauthorized use or distribution is 
> prohibited. Please consider the environment before printing this email.
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> --
> Andrei Malashevich
> Postdoctoral Associate
> Center for Research on Interface Structures and Phenomena
> Department of Applied Physics
> Yale University
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum


Dr. Gabriele Sclauzero
Materials Theory (D_MATL)
ETH Zurich, HIT G 43.2
Wolfgang-Pauli-Str. 27
8093 Z?rich, Switzerland

Phone +41 44 633 94 10
Fax +41 44 633 14 59
gabriele.sclauzero at mat.ethz.ch
www.theory.mat.ethz.ch/people/postdocs/gsclauze


___
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[Pw_forum] LDA+U problem

[Matteo Cococcioni]

Hi

you also have written

lda_plus_u=.TURE.

instead of

lda_plus_u=.TRUE.

in your input file.

Matteo

On Mon, Oct 6, 2014 at 2:52 PM, Matteo Cococcioni  wrote:

>
> Then I would advice to look inside offset_atom_wfc (as the error message
> suggests) and to try to track what went wrong.
>
> On Mon, Oct 6, 2014 at 2:37 PM, Jiajie Zhu 
> wrote:
>
>>  Thank you.
>>
>> I have checked set_hubbard_l.f90 and tabd.f90 files and found all
>> rare-earth atoms are included.
>>
>>
>>
>> Jiajie
>>  --
>> *From:* pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on
>> behalf of Matteo Cococcioni [matteo at umn.edu]
>> *Sent:* Monday, October 06, 2014 3:06 PM
>> *To:* PWSCF Forum
>> *Subject:* Re: [Pw_forum] LDA+U problem
>>
>>Hi,
>>
>>  probably Eu is not in the list of known atoms for the +U functional. Try
>> to check inside set_hubbard_l and tabd routines.
>>
>>  Best,
>>
>> Matteo
>>
>> On Mon, Oct 6, 2014 at 1:53 PM, Jiajie Zhu 
>> wrote:
>>
>>>  Hello,
>>>
>>> I meet problems with error message "Error in routine offset_atom_wfc
>>> (48): wrong offset", when I try to do a LDA+U calculation. My system
>>> consists of W Se and Eu atoms and I apply U on Eu atom with following tags
>>> in &SYSTEM:
>>>
>>> lda_plus_u=.TURE.
>>> lda_plus_u_kind=0
>>> Hubbard_U(3) = 6.0  (Eu is the 3rd species)
>>>
>>> Anyone knows the solution?
>>>
>>> Thx
>>>
>>> Jiajie Zhu
>>>
>>>
>>> --
>>>
>>> This message and its contents including attachments are intended solely
>>> for the original recipient. If you are not the intended recipient or have
>>> received this message in error, please notify me immediately and delete
>>> this message from your computer system. Any unauthorized use or
>>> distribution is prohibited. Please consider the environment before printing
>>> this email.
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
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[Pw_forum] LDA+U problem

[Matteo Cococcioni]

Then I would advice to look inside offset_atom_wfc (as the error message
suggests) and to try to track what went wrong.

On Mon, Oct 6, 2014 at 2:37 PM, Jiajie Zhu  wrote:

>  Thank you.
>
> I have checked set_hubbard_l.f90 and tabd.f90 files and found all
> rare-earth atoms are included.
>
>
>
> Jiajie
>  --
> *From:* pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on 
> behalf
> of Matteo Cococcioni [matteo at umn.edu]
> *Sent:* Monday, October 06, 2014 3:06 PM
> *To:* PWSCF Forum
> *Subject:* Re: [Pw_forum] LDA+U problem
>
>Hi,
>
>  probably Eu is not in the list of known atoms for the +U functional. Try
> to check inside set_hubbard_l and tabd routines.
>
>  Best,
>
> Matteo
>
> On Mon, Oct 6, 2014 at 1:53 PM, Jiajie Zhu 
> wrote:
>
>>  Hello,
>>
>> I meet problems with error message "Error in routine offset_atom_wfc
>> (48): wrong offset", when I try to do a LDA+U calculation. My system
>> consists of W Se and Eu atoms and I apply U on Eu atom with following tags
>> in &SYSTEM:
>>
>> lda_plus_u=.TURE.
>> lda_plus_u_kind=0
>> Hubbard_U(3) = 6.0  (Eu is the 3rd species)
>>
>> Anyone knows the solution?
>>
>> Thx
>>
>> Jiajie Zhu
>>
>>
>> --
>>
>> This message and its contents including attachments are intended solely
>> for the original recipient. If you are not the intended recipient or have
>> received this message in error, please notify me immediately and delete
>> this message from your computer system. Any unauthorized use or
>> distribution is prohibited. Please consider the environment before printing
>> this email.
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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[Pw_forum] LDA+U problem

[Sclauzero Gabriele]

Dear Jiajie,

on top of all these problems mentioned by Matteo and Andrei, there can be 
issues when the pseudopotential is not in a ?standard? format. For instance, if 
it was converted from another format, the atomic wave functions might be 
missing from the file (as, for instance, in the only Eu PP present on the QE 
website: 
http://www.quantum-espresso.org/wp-content/uploads/upf_files/Eu.pz-sp-hgh.UPF). 

HTH

GS

> Jiajie,
> 
> I think I encountered a similar error message before when I was trying to use 
> fully relativistic pseudopotentials in a spin collinear (nspin=2) calculation 
> while non-collinear calculation with spin-orbit seemed to work. 
> 
> Best regards,
> Andrei
> 
> On Mon, Oct 6, 2014 at 7:53 AM, Jiajie Zhu  wrote:
> Hello,
> 
> I meet problems with error message "Error in routine offset_atom_wfc (48): 
> wrong offset", when I try to do a LDA+U calculation. My system consists of W 
> Se and Eu atoms and I apply U on Eu atom with following tags in &SYSTEM:
> 
> lda_plus_u=.TURE.
> lda_plus_u_kind=0
> Hubbard_U(3) = 6.0  (Eu is the 3rd species)
> 
> Anyone knows the solution?
> 
> Thx
> 
> Jiajie Zhu
>  
> 
> 
> This message and its contents including attachments are intended solely for 
> the original recipient. If you are not the intended recipient or have 
> received this message in error, please notify me immediately and delete this 
> message from your computer system. Any unauthorized use or distribution is 
> prohibited. Please consider the environment before printing this email.
> 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
> 
> 
> 
> -- 
> Andrei Malashevich
> Postdoctoral Associate
> Center for Research on Interface Structures and Phenomena
> Department of Applied Physics
> Yale University
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum


Dr. Gabriele Sclauzero
Materials Theory (D_MATL)
ETH Zurich, HIT G 43.2
Wolfgang-Pauli-Str. 27
8093 Z?rich, Switzerland

Phone +41 44 633 94 10
Fax +41 44 633 14 59
gabriele.sclauzero at mat.ethz.ch
www.theory.mat.ethz.ch/people/postdocs/gsclauze

[Pw_forum] LDA+U problem

[Matteo Cococcioni]

Hi,

probably Eu is not in the list of known atoms for the +U functional. Try to
check inside set_hubbard_l and tabd routines.

Best,

Matteo

On Mon, Oct 6, 2014 at 1:53 PM, Jiajie Zhu  wrote:

>  Hello,
>
> I meet problems with error message "Error in routine offset_atom_wfc (48):
> wrong offset", when I try to do a LDA+U calculation. My system consists of
> W Se and Eu atoms and I apply U on Eu atom with following tags in &SYSTEM:
>
> lda_plus_u=.TURE.
> lda_plus_u_kind=0
> Hubbard_U(3) = 6.0  (Eu is the 3rd species)
>
> Anyone knows the solution?
>
> Thx
>
> Jiajie Zhu
>
>
> --
>
> This message and its contents including attachments are intended solely
> for the original recipient. If you are not the intended recipient or have
> received this message in error, please notify me immediately and delete
> this message from your computer system. Any unauthorized use or
> distribution is prohibited. Please consider the environment before printing
> this email.
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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[Pw_forum] LDA+U problem

[Jiajie Zhu]

Thank you.

I have checked set_hubbard_l.f90 and tabd.f90 files and found all rare-earth 
atoms are included.



Jiajie


From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf 
of Matteo Cococcioni [mat...@umn.edu]
Sent: Monday, October 06, 2014 3:06 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] LDA+U problem

Hi,

probably Eu is not in the list of known atoms for the +U functional. Try to 
check inside set_hubbard_l and tabd routines.

Best,

Matteo

On Mon, Oct 6, 2014 at 1:53 PM, Jiajie Zhu mailto:Jiajie.Zhu at kaust.edu.sa>> wrote:
Hello,

I meet problems with error message "Error in routine offset_atom_wfc (48): 
wrong offset", when I try to do a LDA+U calculation. My system consists of W Se 
and Eu atoms and I apply U on Eu atom with following tags in &SYSTEM:

lda_plus_u=.TURE.
lda_plus_u_kind=0
Hubbard_U(3) = 6.0  (Eu is the 3rd species)

Anyone knows the solution?

Thx

Jiajie Zhu




This message and its contents including attachments are intended solely for the 
original recipient. If you are not the intended recipient or have received this 
message in error, please notify me immediately and delete this message from 
your computer system. Any unauthorized use or distribution is prohibited. 
Please consider the environment before printing this email.

___
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[Pw_forum] LDA+U problem

[Jiajie Zhu]

Hello,

I meet problems with error message "Error in routine offset_atom_wfc (48): 
wrong offset", when I try to do a LDA+U calculation. My system consists of W Se 
and Eu atoms and I apply U on Eu atom with following tags in &SYSTEM:

lda_plus_u=.TURE.
lda_plus_u_kind=0
Hubbard_U(3) = 6.0  (Eu is the 3rd species)

Anyone knows the solution?

Thx

Jiajie Zhu




This message and its contents including attachments are intended solely for the 
original recipient. If you are not the intended recipient or have received this 
message in error, please notify me immediately and delete this message from 
your computer system. Any unauthorized use or distribution is prohibited. 
Please consider the environment before printing this email.
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[Pw_forum] LDA+U problem

[Mehmet Topsakal]

Dear Jiajie,

We have recently released PAW potentials for rare-earth elements.

See:

http://www.vlab.msi.umn.edu/resources/repaw/index.shtml
and
http://www.sciencedirect.com/science/article/pii/S0927025614005059
and
https://www.researchgate.net/publication/264535201_Accurate_projected_augmented_wave_%28PAW%29_datasets_for_rare-earth_elements_%28RELa-Lu%29

For Nd and Gd, normconserving pseudopotentials in QE repository perform
really bad as we discussed in our study.

Therefore, if you are doing calculations with rare-earth elements, you
should switch to PAW.

Best wishes.

On Mon, Oct 6, 2014 at 11:00 AM, Jiajie Zhu  wrote:

> Hello,
>
> I see. I just use this potential and the problem is gone if U is not
> included. Thank you.
>
> Jiajie
>
> 
> From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf
> of Sclauzero  Gabriele [gabriele.sclauzero at mat.ethz.ch]
> Sent: Monday, October 06, 2014 5:16 PM
> To: PWSCF Forum
> Subject: Re: [Pw_forum] LDA+U problem
>
> Dear Jiajie,
>
> on top of all these problems mentioned by Matteo and Andrei, there can
> be issues when the pseudopotential is not in a ?standard? format. For
> instance, if it was converted from another format, the atomic wave
> functions might be missing from the file (as, for instance, in the only Eu
> PP present on the QE website:
> http://www.quantum-espresso.org/wp-content/uploads/upf_files/Eu.pz-sp-hgh.UPF
> ).
>
> HTH
>
> GS
>
> > Jiajie,
> >
> > I think I encountered a similar error message before when I was trying
> to use fully relativistic pseudopotentials in a spin collinear (nspin=2)
> calculation while non-collinear calculation with spin-orbit seemed to work.
> >
> > Best regards,
> > Andrei
> >
> > On Mon, Oct 6, 2014 at 7:53 AM, Jiajie Zhu 
> wrote:
> > Hello,
> >
> > I meet problems with error message "Error in routine offset_atom_wfc
> (48): wrong offset", when I try to do a LDA+U calculation. My system
> consists of W Se and Eu atoms and I apply U on Eu atom with following tags
> in &SYSTEM:
> >
> > lda_plus_u=.TURE.
> > lda_plus_u_kind=0
> > Hubbard_U(3) = 6.0  (Eu is the 3rd species)
> >
> > Anyone knows the solution?
> >
> > Thx
> >
> > Jiajie Zhu
> >
> >
> >
> > This message and its contents including attachments are intended solely
> for the original recipient. If you are not the intended recipient or have
> received this message in error, please notify me immediately and delete
> this message from your computer system. Any unauthorized use or
> distribution is prohibited. Please consider the environment before printing
> this email.
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
> >
> > --
> > Andrei Malashevich
> > Postdoctoral Associate
> > Center for Research on Interface Structures and Phenomena
> > Department of Applied Physics
> > Yale University
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
> Dr. Gabriele Sclauzero
> Materials Theory (D_MATL)
> ETH Zurich, HIT G 43.2
> Wolfgang-Pauli-Str. 27
> 8093 Z?rich, Switzerland
>
> Phone +41 44 633 94 10
> Fax +41 44 633 14 59
> gabriele.sclauzero at mat.ethz.ch
> www.theory.mat.ethz.ch/people/postdocs/gsclauze
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Mehmet Topsakal
Chemical Engineering and Materials Science,
University of Minnesota, Postdoctoral Associate,
www.researchgate.net/profile/Mehmet_Topsakal
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[Pw_forum] LDA+U problem

[Andrei Malashevich]

Jiajie,

I think I encountered a similar error message before when I was trying to
use fully relativistic pseudopotentials in a spin collinear (nspin=2)
calculation while non-collinear calculation with spin-orbit seemed to work.

Best regards,
Andrei

On Mon, Oct 6, 2014 at 7:53 AM, Jiajie Zhu  wrote:

>  Hello,
>
> I meet problems with error message "Error in routine offset_atom_wfc (48):
> wrong offset", when I try to do a LDA+U calculation. My system consists of
> W Se and Eu atoms and I apply U on Eu atom with following tags in &SYSTEM:
>
> lda_plus_u=.TURE.
> lda_plus_u_kind=0
> Hubbard_U(3) = 6.0  (Eu is the 3rd species)
>
> Anyone knows the solution?
>
> Thx
>
> Jiajie Zhu
>
>
> --
>
> This message and its contents including attachments are intended solely
> for the original recipient. If you are not the intended recipient or have
> received this message in error, please notify me immediately and delete
> this message from your computer system. Any unauthorized use or
> distribution is prohibited. Please consider the environment before printing
> this email.
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Andrei Malashevich
Postdoctoral Associate
Center for Research on Interface Structures and Phenomena
Department of Applied Physics
Yale University
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[Pw_forum] LDA+U calculation for La and Sr

[Matteo Cococcioni]

Dear Heng,

I think this is due to the fact that the La pseudopotential you are using
does not have any f state (in fact La has 4f empty).
are you sure you need to have the +U correction on the 4f states?

Best,

Matteo


On Tue, Feb 4, 2014 at 9:33 PM, Heng Luo  wrote:

> Dear All,
>
> I would like to use LDA+U to calculate a system with La and Sr.
> So I need to add hubbard_l value in set_hubbard_l.f90 file.
> Because La is a rare element, so I am trying to set hubbard_l = 3. Then
> when I am trying to run jobs, there is an error said that "offset_atom_wfc,
> wrong offset". It is some error in offset_atom_wfc.f90 file. I don't know
> how to modify it.
>
> Do you have some ideas that how to apply LDA+U for La?
>
> Best regrad
>
> --
> Heng Luo
> Ph.D candidate
> Department of Mechanical Engineering
> 15 Saint Mary's Street, Room 122
> Brookline, Ma 02446
> Boston University
>
> Office: 617-353-8469
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Matteo Cococcioni
Department of Chemical Engineering and Materials Science,
University of Minnesota
421 Washington Av. SE
Minneapolis, MN 55455
Tel. +1 612 624 9056Fax +1 612 626 7246
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[Pw_forum] LDA+U calculation for La and Sr

[Paolo Giannozzi]

Please provide an input, information on pseudopotentials 
you are using and which QE version you are running

P.

On Tue, 2014-02-04 at 15:33 -0500, Heng Luo wrote:
> Dear All,
> 
> 
> I would like to use LDA+U to calculate a system with La and Sr.
> So I need to add hubbard_l value in set_hubbard_l.f90 file.
> Because La is a rare element, so I am trying to set hubbard_l = 3.
> Then when I am trying to run jobs, there is an error said that
> "offset_atom_wfc, wrong offset". It is some error in
> offset_atom_wfc.f90 file. I don't know how to modify it.
> 
> 
> Do you have some ideas that how to apply LDA+U for La?
> 
> Best regrad
> 
> 
> -- 
> Heng Luo
> Ph.D candidate
> Department of Mechanical Engineering
> 15 Saint Mary's Street, Room 122
> Brookline, Ma 02446
> Boston University
> 
> 
> Office: 617-353-8469
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

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

[Pw_forum] LDA+U calculation for La and Sr

[Heng Luo]

Dear All,

I would like to use LDA+U to calculate a system with La and Sr.
So I need to add hubbard_l value in set_hubbard_l.f90 file.
Because La is a rare element, so I am trying to set hubbard_l = 3. Then
when I am trying to run jobs, there is an error said that "offset_atom_wfc,
wrong offset". It is some error in offset_atom_wfc.f90 file. I don't know
how to modify it.

Do you have some ideas that how to apply LDA+U for La?

Best regrad

-- 
Heng Luo
Ph.D candidate
Department of Mechanical Engineering
15 Saint Mary's Street, Room 122
Brookline, Ma 02446
Boston University

Office: 617-353-8469
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[Pw_forum] LDA+U calculation for La and Sr

[Shruba Gangopadhyay]

Hello Heng,
  You also need to edit tabd.f90 at ~/espresso-5.0/PW/src/ folder
and then recompile the code. Also in old archive mail you can find more
details about this error.
  Shruba Gangopadhyay

Postdoctoral Scholer UC Davis
Department of Physics
Joint Study Researcher IBM Almaden Research Center
Nanoscale studies
CA, USA



On Tue, Feb 4, 2014 at 12:33 PM, Heng Luo  wrote:

> Dear All,
>
> I would like to use LDA+U to calculate a system with La and Sr.
> So I need to add hubbard_l value in set_hubbard_l.f90 file.
> Because La is a rare element, so I am trying to set hubbard_l = 3. Then
> when I am trying to run jobs, there is an error said that "offset_atom_wfc,
> wrong offset". It is some error in offset_atom_wfc.f90 file. I don't know
> how to modify it.
>
> Do you have some ideas that how to apply LDA+U for La?
>
> Best regrad
>
> --
> Heng Luo
> Ph.D candidate
> Department of Mechanical Engineering
> 15 Saint Mary's Street, Room 122
> Brookline, Ma 02446
> Boston University
>
> Office: 617-353-8469
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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[Pw_forum] LDA+U with phonon

[Sanjeev Gupta]

Dear PWSCF users.

I would like to know the present status of use LDA+U in phonon calculation.
Further, the problem in rare-earth materials due to f-electron need
justification, how we overcome this issue in phonon calculations?

Please suggest me.
Best Regards
Sanjeev

-- 
*Dr. Sanjeev Kumar Gupta*
*Post Doctoral Fellow,
(Ministry of New and Renewable Energy)
Department of Physics,
Bhavnagar University, Bhavnagar-364 022
Gujarat, India*
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[Pw_forum] LDA+U with phonon

[Layla Martin-Samos]

Dear Sanjeev, for what concerns LDA+U and phonon, there is a version not
public available that needs re-alignement with the main development line.
We would like to do it as soon a s possible, unfortunately all of us are
very busy. Maybe Stefano De Gironcoli could give you a more precise view on
what is going on.

best regards

Layla

2012/4/20 Sanjeev Gupta 

> Dear PWSCF users.
>
> I would like to know the present status of use LDA+U in phonon calculation.
> Further, the problem in rare-earth materials due to f-electron need
> justification, how we overcome this issue in phonon calculations?
>
> Please suggest me.
> Best Regards
> Sanjeev
>
> --
> *Dr. Sanjeev Kumar Gupta*
> *Post Doctoral Fellow,
> (Ministry of New and Renewable Energy)
> Department of Physics,
> Bhavnagar University, Bhavnagar-364 022
> Gujarat, India*
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
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[Pw_forum] LDA+U or GGA+U?

[GAO Zhe]

 Dear QE developer and users:
I just began to try LDA+U method in QE, by adding lda_plus_u = .true. and 
Hubbard_U(i) parameters to scf input file, where the U value was determined by 
following M.Cococcioni's thesis and Prof. Marzari's paper (PRL, 97, 103001).
However, when I check other code about this area, I found these days they are 
using GGA+U as well. Such like in VASP, I saw they mentioned in forum that LDA 
or GGA is just depends on XC in pseudo-potential. And in the case of Abinit, 
the official example is calculated by PBE-PAW pseudo-potential.
Therefore, I am wondering that, if I setted lda_plus_u = .true. and used GGA 
pseudo-potential, may I say I am using GGA+U method? Since when I tried in that 
way, I saw the output is as:
  LDA+U calculation, Hubbard_lmax = 2
 atomic species  L   Hubbard U  Hubbard alpha
Any suggestion is welcome. Thanks.

--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
 
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[Pw_forum] LDA+U or GGA+U?

[Abdeslam HOUARI]

Dear GAO Zhe;
As told by Lorenzo Paulatto, I think  that LDA+U is just a name and all the
important thing is how to include the Hubbard "U" term. However, in may
opinion, this still being true only for DFT (LDA or GGA) XC functional, and
one should take care if the XC functional is a Hybrid-type one (HF like
exchange, EXX ...etc).. I hope I'm right about this !!!


==
Abdesalem HOUARI
---
Department of physics, Theoretical Physics Laboratory
University of Bejaia-06000. Algeria.
E-mail: abdeslam.houari at 
univ-bejaia.dz&
habdeslam at gmail.com
https://sites.google.com/site/houariabdeslam/homepage
===


2012/3/12 GAO Zhe 

>  Dear QE developer and users:
> I just began to try LDA+U method in QE, by adding lda_plus_u = .true. and
> Hubbard_U(i) parameters to scf input file, where the U value was determined
> by following M.Cococcioni's thesis and Prof. Marzari's paper (PRL, 97,
> 103001).
> However, when I check other code about this area, I found these days they
> are using GGA+U as well. Such like in VASP, I saw they mentioned in forum
> that LDA or GGA is just depends on XC in pseudo-potential. And in the case
> of Abinit, the official example is calculated by PBE-PAW pseudo-potential.
> Therefore, I am wondering that, if I setted lda_plus_u = .true. and used
> GGA pseudo-potential, may I say I am using GGA+U method? Since when I tried
> in that way, I saw the output is as:
>   LDA+U calculation, Hubbard_lmax = 2
>  atomic species  L   Hubbard U  Hubbard alpha
> Any suggestion is welcome. Thanks.
> --
> GAO Zhe
> CMC Lab, Materials Science & Engineering Department,
> Seoul National University, South Korea
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
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[Pw_forum] LDA+U or GGA+U?

[Lorenzo Paulatto]

On Mon, 12 Mar 2012 12:21:30 +0100, GAO Zhe  wrote:
> Therefore, I am wondering that, if I setted lda_plus_u = .true. and used  
> GGA pseudo-potential, may I say I am using GGA+U method?


Yes, you may. The +U correction can be applied to any kind of functional.  
The "lda" in "lda+U" is just a name, it does not imply that the functional  
has to be strictly local.

best regards

-- 
Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05

[Pw_forum] [LDA+U] elements in occupation matrix are real number?

[Alex Smogunov]

Dear Chan-Woo.
The n matrix is always hermitian, it is clear from definition. In the case
of
collinear LSDA there is always psi_sigma --> psi_sigma* symmetry, due
to hermicity of Hamiltonians for each spin, which can be considered as the
time-reversal operation. This is why you always have k --> -k symmetry
even if you do not have inversion operation. Because of this time-reversal
symmetry one can readily see that the n matrix should be real.
It is not anymore the case in general noncollinear calculation where the
occupation matrix is in general complex (and hermitian).

Concerning negative eigenvalues, I think they are just small numbers,
probably due to computational errors, which should be thought of as 0.

regards,
Alexander


Le 1 mars 2012 20:56, Chan-Woo Lee  a ?crit :

> Dear QE developers and users,
>
> ** **
>
> I have a question in understanding occupation matrix from LDA+U output
> file.
>
> ** **
>
> 1) Definition of occupation matrix, n is:
>
> ** **
>
> n= \sum{f}, where psi is KS eigenstates, phi_i is
> atomic orbital of i orbital, f is scaling factor. As i and j from phi_i and
> phi_j don?t have to be identical, I think it?s not guaranteed that elements
> in n matrix are always real? However, in the QE output, they are all shown
> as real numbers. In new_ns.f90, I can find that n (nr and ns) are defined
> as real numbers but I can?t find any restrictions other than this. 
>
> ** **
>
> 2) While elements in the matrix are real, some of them are ?negative?. How
> can I understand this? I found one paper about multiconfigurational
> character of wave functions (
> http://jcp.aip.org/resource/1/jcpsa6/v110/i9/p4199_s1 ) but it?s beyond
> my scope. 
>
> ** **
>
> Did I miss something? Any suggestions and advices will truly be
> appreciated?
>
> ** **
>
> Sincerely,
>
> ** **
>
> Chan-Woo
>
> ** **
>
> ** **
>
> *---
> Chan-Woo Lee, Ph.D.*
>
> *Postdoctoral Research Associate*
>
> * *
>
> *Department of Chemistry
> University of Pennsylvania
> 231 South 34th Street
> Philadelphia, PA 19104-6323
> Phone: 1-215-898-3564 (Office)
> *Email: leechanw at sas.upenn.edu / cwandtj at gmail.com
>
> ** **
>
> ** **
>
> ** **
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
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[Pw_forum] [LDA+U] elements in occupation matrix are real number?

[Chan-Woo Lee]

Dear QE developers and users,

 

I have a question in understanding occupation matrix from LDA+U output file.

 

1) Definition of occupation matrix, n is:

 

n= \sum{f}, where psi is KS eigenstates, phi_i is
atomic orbital of i orbital, f is scaling factor. As i and j from phi_i and
phi_j don't have to be identical, I think it's not guaranteed that elements
in n matrix are always real. However, in the QE output, they are all shown
as real numbers. In new_ns.f90, I can find that n (nr and ns) are defined as
real numbers but I can't find any restrictions other than this. 

 

2) While elements in the matrix are real, some of them are "negative". How
can I understand this? I found one paper about multiconfigurational
character of wave functions
(http://jcp.aip.org/resource/1/jcpsa6/v110/i9/p4199_s1 ) but it's beyond my
scope. 

 

Did I miss something? Any suggestions and advices will truly be appreciated.

 

Sincerely,

 

Chan-Woo

 

 

---
Chan-Woo Lee, Ph.D.

Postdoctoral Research Associate

 

Department of Chemistry
University of Pennsylvania
231 South 34th Street
Philadelphia, PA 19104-6323 
Phone: 1-215-898-3564 (Office)
Email:   leechanw at sas.upenn.edu /
 cwandtj at gmail.com

 

 

 

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[Pw_forum] LDA+U+non-collinear magnetism

[Alex Smogunov]

Dear Magdalena.
It is coming very soon, this week hopefully.
It should also work with SOC and will include separately U, J,
and other parameters to calculate Coulomb matrix elements.

regards,
Alexander

2012/2/9 Magdalena Birowska 

> Dear users;
>
> Does LDA+U work with non-collinear magnetism?
>
> best regards
> Magdalena Birowska
>
> ___
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> Pw_forum at pwscf.org
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>
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[Pw_forum] LDA+U+non-collinear magnetism

[Magdalena Birowska]

Dear users;

Does LDA+U work with non-collinear magnetism?

best regards
Magdalena Birowska
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[Pw_forum] LDA+U.

[Mojtaba Rahimi]

dear Mourad

as Mr. Giuseppe has said the interval of U depends on matter and condition
that you have. the best answer for you is, of course i think, at first you
should calculate U by some approach such as RPA,cRPA or perturbation and
than exert it on your calculation.

Best regards

2012/1/16 Giuseppe Mattioli 

>
> Dear Mourad
> What do you mean by "validity"? You can set a given U value without any
> restriction, but if you mean
> a "meaningful U value" it depends on the physical properties of your
> system.
> HTH
> Giuseppe
>
> On Monday 16 January 2012 09:52:40 debbichi mourad wrote:
> > Dear pwscf users
> >
> > I would like to do some calculations with LDA+U.
> > I would like to know the interval of the validity of the potential U.
> >
> > Thanks in advance,
> >
> > Sincerely
> >  Mourad
> >
> >
> > DEBBICHI Mourad
> > Unit? de Recherche Physique des Solides,99/UR/13-19,
> > D?partement de Physique, Facult? des Science de Monastir,
> > Avenue de l'Environnement 5019, Monastir Tunisie.
> > t?l:+21697487042
> > mourad_fsm at yahoo.fr
> >
> >
> > 
>
>
>
> --
> 
> - Article premier - Les hommes naissent et demeurent
> libres et ?gaux en droits. Les distinctions sociales
> ne peuvent ?tre fond?es que sur l'utilit? commune
> - Article 2 - Le but de toute association politique
> est la conservation des droits naturels et
> imprescriptibles de l'homme. Ces droits sont la libert?,
> la propri?t?, la s?ret? et la r?sistance ? l'oppression.
> 
>
>Giuseppe Mattioli
>CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>v. Salaria Km 29,300 - C.P. 10
>I 00015 - Monterotondo Stazione (RM)
>Tel + 39 06 90672836 - Fax +39 06 90672316
>E-mail: 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
-
Mojtaba Rahimi (Mr.)
Master of science -condensed matter,

Email: mrahimi93 at gmail.com
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[Pw_forum] LDA+U.

[Giuseppe Mattioli]

Dear Mourad
What do you mean by "validity"? You can set a given U value without any 
restriction, but if you mean 
a "meaningful U value" it depends on the physical properties of your system.
HTH
Giuseppe

On Monday 16 January 2012 09:52:40 debbichi mourad wrote:
> Dear pwscf users
>
> I would like to do some calculations with LDA+U.
> I would like to know the interval of the validity of the potential U.
>
> Thanks in advance,
>
> Sincerely
> ?Mourad
>
>
> DEBBICHI Mourad
> Unit? de Recherche Physique des Solides,99/UR/13-19,
> D?partement de Physique, Facult? des Science de Monastir,
> Avenue de l'Environnement 5019, Monastir Tunisie.
> t?l:+21697487042
> mourad_fsm at yahoo.fr
>
>
> 



-- 

- Article premier - Les hommes naissent et demeurent
libres et ?gaux en droits. Les distinctions sociales
ne peuvent ?tre fond?es que sur l'utilit? commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la libert?,
la propri?t?, la s?ret? et la r?sistance ? l'oppression.


? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ?
? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? 
? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ?
? ?I 00015 - Monterotondo Stazione (RM) ? ? ? ? ?
? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ?
? ?E-mail: 

[Pw_forum] LDA+U.

[debbichi mourad]

Dear pwscf users

I would like to do some calculations with LDA+U.
I would like to know the interval of the validity of the potential U. 

Thanks in advance,

Sincerely
?Mourad


DEBBICHI Mourad
Unit? de Recherche Physique des Solides,99/UR/13-19,
D?partement de Physique, Facult? des Science de Monastir,
Avenue de l'Environnement 5019, Monastir Tunisie.
t?l:+21697487042
mourad_fsm at yahoo.fr



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[Pw_forum] LDA+U & phonon

[Stefano de Gironcoli]

LDA+U has been implemented in the phonon code by Andrea Floris, Matteo 
Cococcioni (with some contribution by myself). Porting to the CVS 
version is underway.
Stefano de Gironcoli - SISSA and DEMOCRITOS

On 04/07/2011 07:18 PM, mohaddeseh abbasnejad wrote:
> Dear all,
>
> I was wondering if the LDA+U has been implemented in the phonon code in CVS
> version of the code or not?
>
> Yours,
> M. Abbasnejad,
> University of Tehran
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

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[Pw_forum] LDA+U & phonon

[mohaddeseh abbasnejad]

Dear all,

I was wondering if the LDA+U has been implemented in the phonon code in CVS
version of the code or not?

Yours,
M. Abbasnejad,
University of Tehran
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[Pw_forum] LDA+U calculation, difference in U values of one sort of atom.

[Maxim]

Dear pwscf users,

I have obtained Hubbard U values for Ta atoms in Ta2O5 system. The
values are 1.9 eV and 2.8 eV for two not equivalent atoms. I am confused
about such relevant difference in the the values. As I understand
Hubbard U characterizes the sort of atom and its coordination should not
influence on the value.
Could you help me to figure out what is wrong?

Thank you in advance,
Maxim

[Pw_forum] LDA+U calculation, difference in U values of one sort of atom.

[Nicola Marzari]

  On 10/13/10 2:03 PM, Maxim wrote:
> Dear pwscf users,
>
> I have obtained Hubbard U values for Ta atoms in Ta2O5 system. The
> values are 1.9 eV and 2.8 eV for two not equivalent atoms. I am confused
> about such relevant difference in the the values. As I understand
> Hubbard U characterizes the sort of atom and its coordination should not
> influence on the value.
> Could you help me to figure out what is wrong?
>
> Thank you in advance,
> Maxim


Dear Maxim,

I'd rather take the opposite view - each atom has its own
"U", that depends in principle on everything - even as you stretch
a bond the U will change, but it is always well-defined, and fully
ab-initio (following the Cococcioni/de Gironcoli PRB 2005).

Some delicate points to consider are the fact that you cannot
really compare energies for different values of U, in the functional,
and so you need, at the end, to choose an average U that is as much
as possible in the right ballpark.

Note that in most cases that works very well, but if you go through
significant changes in coordination/bond breaking, you might go
through electronic states where the value of U calculated by linear
response is very different from your ballpark.

We have written a few things on this with Heather Kulik (PRL and JCP).

 nicola


-
Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu

[Pw_forum] LDA+U character

[Matteo Cococcioni]

Hi Ali,

it's difficult to predict what is going to happen during the 
calculation. Maybe with a finite U the system prefers to occupy a state 
that was originally empty
and viceversa. or this could be a local minimum. There are few things 
you could try:
1) start the LDA+U run from an LDA one (e.g. reading potential and 
wavefunctions) instead of beginning from scratch
2) try to constrain the eigenvalue of the occupation matrices to be 1 or 
0 or equal to the value you want and see if the system "likes" the solution
3) as in 1 or 2 keeping occupation fixed for a few iterations and see if 
the system readjusts tself in the solution you suggest.
Of course at the end you will need to compare the total energies of all 
these solutions.
unfortunately with lda+U it's not uncommon that the system gets trapped 
in local minima of the energy.

good luck!

Matteo



ali kazempour wrote:
> Dear Matteo
> Thanks many for your reply. But my special case is for the defect 
> states (has d-character  )in TiO2 that is in resonance with conduction 
> band and is filled with 2 electrons. When I increased the U from 1 to 
> 4 I saw that the defect state bieng pushed up instead lowering of this 
> state as we expected from theory of LDA+U. Is it true? Moreover for 
> another defect state that is empty and is above conduction band I saw 
> it  being peshed down in contrast with LDA+U expection. But when I 
> perform GW@ GGA+U I see that the behavior is reversed in which empty 
> states being pushed up while filled state is pushing down. what does 
> it mean? is it rational?
> thanks a lot
>
> Ali Kazempour
>
>
>
> Fritz-Haber-Institut fax : ++49-30-8413 4701
> der Max-Planck-Gesellschaft
> Faradayweg 4-6 e-mail: kazempou at fhi-berlin.mpg.de
> D-14 195 Berlin-Dahlem / German
>
> --- On *Sun, 7/4/10, Matteo Cococcioni //* wrote:
>
>
> From: Matteo Cococcioni 
> Subject: Re: [Pw_forum] LDA+U character
> To: "PWSCF Forum" 
> Date: Sunday, July 4, 2010, 8:29 PM
>
>
> dear Ali,
>
> I will try to answer your questions
>
>
>
> ali kazempour wrote:
> > Dear All
> > I have some questions about LDA+U nature. Does U treate like a 
> > perturbation( I know that GW( many body peturbation method) is
> > modified version of LDA+U? if yes why we are allowed to take
> > U=0,1,2, up to large values? and why we solve system
> > self-consistent?
> >
>
> no, U is not treated as a perturbation. it is more a correction to
> the
> "standard" DFT energy functional. you can check the relationship
> between
> +U and GW in the following
> reference (probably there are many more):
>
> Anisimov et al, Journal of Physics: Condensed Matter 9, 767 (1997)
>
>
> > Does U comute with KS-hamiltonian in every U values? I mean 
> does the
> > order of states remains intact with respect to LDA or they can
> change?
> > and final question:
> >
>
> For sure the +U correction to the potential commutes with the
> translation and other symmetries of the crystal.
> I think it doesn't commute with the rest of the Hamiltonian (the
> unperturbed DFT one). So if you think to switch on the U from a
> U=0 ground state, unless the KS states are already bloch sums of
> atomic
> orbitals (that would be a very unlikely accident) the +U correction
> introduces interactions between them if allowed by symmetry and
> you are
> going to get a non trivial mixing of them besides a shift in the
> eigenvalue. Probably the most significant modifications are going to
> take place for states around the Fermi level that may get more
> localized.
> The ones that are deeper in energy are probably closer to be
> atomic-like
> already and they will, at most, get a shift in the corresponding
> eigenvalues.
>
> > What is the effect of U on
> > 1-empty states in conduction band  (with d-character)
> >
>
> pushed up
>
> > 2-half filled states in conduction band(with d-character)
> >
>
> depends: see above
>
> > 3-filled- states in conduction band (with d-character)
> >
>
> pushed down
>
> > Thanks a lot
> >
> >
> > Ali Kazempour
> >
> >
>
>
> hope this helps.
>
> Matteo
>
>
> >
> > Fritz-Haber-Institut fax : ++49-30-8413 4701
> > der Max-Planck-Gesellschaft
> > Faradayweg 4-6 e-mail: kazempou at fhi-berlin.mpg.de
> <http

[Pw_forum] LDA+U character

[ali kazempour]

Dear Matteo
Thanks?many for your reply. But my special case is for the defect states (has 
d-character? )in TiO2 that is in resonance with conduction band and is filled 
with 2 electrons. When I increased the U from 1 to 4 I saw that the defect 
state bieng pushed up instead lowering of this state as we expected from theory 
of LDA+U. Is it true? Moreover?for another defect state that is empty and is 
above conduction band I saw it? being peshed down in contrast with LDA+U 
expection. But when I perform GW@ GGA+U I see that the behavior is reversed in 
which empty states?being pushed up while filled state is?pushing down. what 
does it mean??is it rational?
thanks a lot

Ali Kazempour



Fritz-Haber-Institut fax : ++49-30-8413 4701
der Max-Planck-Gesellschaft
Faradayweg 4-6 e-mail: kazempou at fhi-berlin.mpg.de
D-14 195 Berlin-Dahlem / German

--- On Sun, 7/4/10, Matteo Cococcioni  wrote:


From: Matteo Cococcioni 
Subject: Re: [Pw_forum] LDA+U character
To: "PWSCF Forum" 
Date: Sunday, July 4, 2010, 8:29 PM



dear Ali,

I will try to answer your questions



ali kazempour wrote:
> Dear All
> I have some questions about LDA+U nature. Does U treate like a? 
> perturbation( I know that GW( many body peturbation method) is 
> modified version of LDA+U? if yes why we are allowed to take 
> U=0,1,2, up to large values? and why we solve system 
> self-consistent?
>

no, U is not treated as a perturbation. it is more a correction to the 
"standard" DFT energy functional. you can check the relationship between 
+U and GW in the following
reference (probably there are many more):

Anisimov et al, Journal of Physics: Condensed Matter 9, 767 (1997)


> Does U comute with KS-hamiltonian in every U values? I mean? does the 
> order of states remains intact with respect to LDA or they can change?
> and final question:
>

For sure the +U correction to the potential commutes with the 
translation and other symmetries of the crystal.
I think it doesn't commute with the rest of the Hamiltonian (the 
unperturbed DFT one). So if you think to switch on the U from a
U=0 ground state, unless the KS states are already bloch sums of atomic 
orbitals (that would be a very unlikely accident) the +U correction
introduces interactions between them if allowed by symmetry and you are 
going to get a non trivial mixing of them besides a shift in the
eigenvalue. Probably the most significant modifications are going to 
take place for states around the Fermi level that may get more localized.
The ones that are deeper in energy are probably closer to be atomic-like 
already and they will, at most, get a shift in the corresponding 
eigenvalues.

> What is the effect of U on
> 1-empty states in conduction band? (with d-character)
>

pushed up

> 2-half filled states in conduction band(with d-character)
>

depends: see above

> 3-filled- states in conduction band (with d-character)
>

pushed down

> Thanks a lot
>
>
> Ali Kazempour
>
>


hope this helps.

Matteo


>
> Fritz-Haber-Institut fax : ++49-30-8413 4701
> der Max-Planck-Gesellschaft
> Faradayweg 4-6 e-mail: kazempou at fhi-berlin.mpg.de
> D-14 195 Berlin-Dahlem / German
>
>
> 
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>???


-- 
%%%
Matteo Cococcioni
Department of Chemical Engineering and Materials Science,
University of Minnesota
421 Washington Av. SE
Minneapolis, MN 55455
Tel. +1 612 624 9056? ? Fax +1 612 626 7246
%%% 

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[Pw_forum] LDA+U character

[Matteo Cococcioni]

dear Ali,

I will try to answer your questions



ali kazempour wrote:
> Dear All
> I have some questions about LDA+U nature. Does U treate like a  
> perturbation( I know that GW( many body peturbation method) is 
> modified version of LDA+U? if yes why we are allowed to take 
> U=0,1,2, up to large values? and why we solve system 
> self-consistent?
>

no, U is not treated as a perturbation. it is more a correction to the 
"standard" DFT energy functional. you can check the relationship between 
+U and GW in the following
reference (probably there are many more):

Anisimov et al, Journal of Physics: Condensed Matter 9, 767 (1997)


> Does U comute with KS-hamiltonian in every U values? I mean  does the 
> order of states remains intact with respect to LDA or they can change?
> and final question:
>

For sure the +U correction to the potential commutes with the 
translation and other symmetries of the crystal.
I think it doesn't commute with the rest of the Hamiltonian (the 
unperturbed DFT one). So if you think to switch on the U from a
U=0 ground state, unless the KS states are already bloch sums of atomic 
orbitals (that would be a very unlikely accident) the +U correction
introduces interactions between them if allowed by symmetry and you are 
going to get a non trivial mixing of them besides a shift in the
eigenvalue. Probably the most significant modifications are going to 
take place for states around the Fermi level that may get more localized.
The ones that are deeper in energy are probably closer to be atomic-like 
already and they will, at most, get a shift in the corresponding 
eigenvalues.

> What is the effect of U on
> 1-empty states in conduction band  (with d-character)
>

pushed up

> 2-half filled states in conduction band(with d-character)
>

depends: see above

> 3-filled- states in conduction band (with d-character)
>

pushed down

> Thanks a lot
>
>
> Ali Kazempour
>
>


hope this helps.

Matteo


>
> Fritz-Haber-Institut fax : ++49-30-8413 4701
> der Max-Planck-Gesellschaft
> Faradayweg 4-6 e-mail: kazempou at fhi-berlin.mpg.de
> D-14 195 Berlin-Dahlem / German
>
>
> 
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


-- 
%%%
Matteo Cococcioni
Department of Chemical Engineering and Materials Science,
University of Minnesota
421 Washington Av. SE
Minneapolis, MN 55455
Tel. +1 612 624 9056Fax +1 612 626 7246
%%% 

[Pw_forum] LDA+U character

[ali kazempour]

Dear All
I have some questions about LDA+U nature. Does U treate like a? perturbation( I 
know that GW( many body peturbation method) is modified version of LDA+U? if 
yes why we are allowed to take U=0,1,2, up to large values? and why we 
solve system self-consistent?
Does U comute with KS-hamiltonian in every U values? I mean? does the order of 
states remains intact with respect to LDA or they can change?
and final question:
What is the effect of U on 
1-empty states in conduction band? (with d-character)
2-half filled states in conduction band(with d-character)
3-filled- states in conduction band (with d-character)

Thanks a lot


Ali Kazempour







Fritz-Haber-Institut  fax   : ++49-30-8413 4701

der Max-Planck-Gesellschaft

Faradayweg 4-6e-mail: kazempou at fhi-berlin.mpg.de

D-14 195 Berlin-Dahlem / German


  
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[Pw_forum] LDA+U Ti

[Iris Theophilou]

Dear users,
I would like to perform a scf calulation for TiO2 with LDA+U and I get
the following error message:
psd = Ti


 %%
 from set_hubbard_l : error # 1
 pseudopotential not yet inserted
 %%

 stopping ...
I added to set_hubbard_l.f90 subroutine 
"CASE( 'Ti' )
!
hubbard_l = 2 "

but nothing changed. Can anyone help me with this?
Thank you in advance.
Iris Theophilou
PhD Student
National Center for Scientific Research "Demokritos"
Theoretical Physics of Multielectron and Magnetic Systems Group
Athens,
Greece

[Pw_forum] LDA+U Ti

[Iris Theophilou]

Dear users,
I would like to perform a scf calulation for TiO2 with LDA+U and I get
the following error message:
psd = Ti


 %%
 from set_hubbard_l : error # 1
 pseudopotential not yet inserted
 %%

 stopping ...
I added to set_hubbard_l.f90 subroutine 
"CASE( 'Ti' )
!
hubbard_l = 2 "

but nothing changed. Can anyone help me with this?
Thank you in advance.
Iris Theophilou
PhD Student
National Center for Scientific Research "Demokritos"
Theoretical Physics of Multielectron and Magnetic Systems Group
Athens,
Greece

[Pw_forum] LDA+U Ti

[Giuseppe Mattioli]

You must insert by hand the 'Ti' label in two files:

yourespresso/PW/tabd.f90
yourespresso/PW/set_hubbard_l.f90

and recompile the code

Giuseppe

On Tuesday 22 June 2010 12:42:14 Iris Theophilou wrote:
> Dear users,
> I would like to perform a scf calulation for TiO2 with LDA+U and I get
> the following error message:
> psd = Ti
>
>
> 
> %%%
>%%% from set_hubbard_l : error # 1
>  pseudopotential not yet inserted
> 
> %%%
>%%%
>
>  stopping ...
> I added to set_hubbard_l.f90 subroutine
> "CASE( 'Ti' )
>   !
>   hubbard_l = 2 "
>
> but nothing changed. Can anyone help me with this?
> Thank you in advance.
> Iris Theophilou
> PhD Student
> National Center for Scientific Research "Demokritos"
> Theoretical Physics of Multielectron and Magnetic Systems Group
> Athens,
> Greece
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum



-- 

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est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la libert?,
la propri?t?, la s?ret? et la r?sistance ? l'oppression.


? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ?
? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? 
? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ?
? ?I 00016 - Monterotondo Stazione (RM) ? ? ? ? ?
? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ?
? ?E-mail: 

[Pw_forum] LDA+U and spin orbit couple

[Gabriele Sclauzero]

On 05/03/2010 03:36 PM, Matteo Cococcioni wrote:
>
> Dear Fang,
>
> to the best of my knowledge LDA+U has not been implemented in the 
> non-collinear case yet and cannot work
> with spin-orbit. I am not sure what the error exactly means though. 
> probably vhpsi has more KS wavefunction
> than it was expecting to construct the Hubbard potential and so gives 
> an error. but this is just my guess.

It is indeed the case. In the noncollinear case the number of atomic 
wavefunctions is the double than in that of the collinear case.

I can confirm that LDA+U and noncollinear (and hence also LDA+U and 
spin-orbit) do not work together at the moment.

Regards,

Gabriele Sclauzero

(EPFL)

>
> regards,
>
> Matteo
>
>
>
>
> ads5ads5 wrote:
>> Dear all:
>> Eerything is OK when LDA+U and spin orbit couple is added separately.
>> But when LDA+U and spin orbit couple is both used.
>> It runs with error:
>> \
>> from vhpsi : error # 1
>> nstart<>counter
>> %
>> it seems that LDAU can not work with SO coupling. Is that true?
>> Thanks
>> Fang Sun
>> East China Normal University
>>
>>
>> ?? 
>> 
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>

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[Pw_forum] LDA+U and spin orbit couple

[Matteo Cococcioni]

Dear Fang,

to the best of my knowledge LDA+U has not been implemented in the 
non-collinear case yet and cannot work
with spin-orbit. I am not sure what the error exactly means though. 
probably vhpsi has more KS wavefunction
than it was expecting to construct the Hubbard potential and so gives an 
error. but this is just my guess.

regards,

Matteo




ads5ads5 wrote:
> Dear all:
> Eerything is OK when LDA+U and spin orbit couple is added separately.
> But when LDA+U and spin orbit couple is both used.
> It runs with error:
> \
> from vhpsi : error # 1
> nstart<>counter
> %
> it seems that LDAU can not work with SO coupling. Is that true?
> Thanks
> Fang Sun
> East China Normal University
>
>
> ?? 
> 
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


-- 
%%%
Matteo Cococcioni
Department of Chemical Engineering and Materials Science,
University of Minnesota
421 Washington Av. SE
Minneapolis, MN 55455
Tel. +1 612 624 9056Fax +1 612 626 7246
%%% 

[Pw_forum] LDA+U and spin orbit couple

[ads5ads5]

Dear all:
Eerything is OK when LDA+U and spin orbit couple is added separately.
But when LDA+U and spin orbit couple is both used. 
It runs with error:
\
 from vhpsi : error # 1
 nstart<>counter
 %
it seems that LDAU can not work with SO coupling. Is that true?
Thanks 
Fang Sun
East China Normal University
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[Pw_forum] LDA+U in md calculations

[Han Hsu]

Jiayu and Matteo,

PRB volume 12 was published in 1975.

The paper discussing the contribution of dU/dV is actually:
Phys. Rev. B 79, 125124 (2009).

Regards,

Han

On Sun, April 4, 2010 10:36 pm, Matteo Cococcioni wrote:
>
> Dear Jiayu
>
> in order to fully account the effects of the +U correction on pressure
> one should include a contribution from dU/dV too.
> you may find this reference useful:
>
> Phys. Rev. B 12, 125124 (2009)
>
> regards,
>
> Matteo
>
>
> Jiayu Dai wrote:
>> Dear Matteo,
>>
>> Thanks for your comments. I am using the BOMD (pwscf). In my case, at
>> high density, i would expect the U should be different with the change
>> of ionic structures. In particular, i am concerning about the pressure.
>> I found a strange thing: the pressure with LDA+U is lower than the
>> pressure without U adding. As my experience, th pressure should be
>> larger when we added the U parameter, is it right?
>>
>> Besides, all the cases using LDA+U is about the transition metals, which
>> has the d or f electrons. How about the s or p electrons?
>>
>> Thanks.
>>
>> Jiayu
>>
>>
>>
>>
>> Dear Jiayu,
>>
>> are you talking about Car-Parrinello MD or Born-Oppenheimer MD (run with
>> pwscf)?
>> In any case lda+U MD is implemented in the sense that the code computes
>> the forces and the stress
>> as derivatives of  the lda+U energy functional. However it is not able
>> to account for the variation
>> of U with atomic position or with the cell. So it is a dynamics at fixed
>> U.
>> To account for this variation one would need to evaluate dU/dR or
>> dU/d\epsilon (R and \epsilon being atomic
>> positions and strains). Some work in this direction has been recently
>> done (not sure it's
>> published yet) by Kulik and Marzari.
>> If the structure you are interested in doesn't change dramatically
>> during the MD run I would expect
>> that keeping the same U is not too bad. but this is just my guess.
>>
>> regards,
>>
>> Matteo
>>
>>
>> Jiayu Dai wrote:
>>
>>> Dear developers,
>>>
>>> I have some doubts about the molecular dynamics calculations using
>>> LDA+U. First, is LDA+U performed in MD calculations? Because i did not
>>> find the Hubbard energy in the output file of MD. Second, i think the
>>> value of U be dependent on the temperature and density, also on the
>>> ionic structures. Therefore, since ionic positions are different in
>>> each time step, is U different at each time step? If so, the
>>> performance of LDA+U should be very difficult in MD.
>>>
>>> I did not know if what i said is right. Hope experts comment on this
>>> problem.
>>>
>>> Thanks a lot.
>>>
>>> Jiayu
>>> ---
>>> Jiayu Dai
>>> Department of Physics
>>> National University of Defense Technology,
>>> Changsha, 410073, P R China
>>> -
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://www.democritos.it/mailman/listinfo/pw_forum
>>>
>>>
>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>
>
> --
> %%%
> Matteo Cococcioni
> Department of Chemical Engineering and Materials Science,
> University of Minnesota
> 421 Washington Av. SE
> Minneapolis, MN 55455
> Tel. +1 612 624 9056Fax +1 612 626 7246
> %%%
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>

[Pw_forum] LDA+U in md calculations

[Matteo Cococcioni]

Dear Jiayu

in order to fully account the effects of the +U correction on pressure 
one should include a contribution from dU/dV too.
you may find this reference useful:

Phys. Rev. B 12, 125124 (2009)

regards,

Matteo


Jiayu Dai wrote:
> Dear Matteo,
>
> Thanks for your comments. I am using the BOMD (pwscf). In my case, at high 
> density, i would expect the U should be different with the change of ionic 
> structures. In particular, i am concerning about the pressure. I found a 
> strange thing: the pressure with LDA+U is lower than the pressure without U 
> adding. As my experience, th pressure should be larger when we added the U 
> parameter, is it right?
>
> Besides, all the cases using LDA+U is about the transition metals, which has 
> the d or f electrons. How about the s or p electrons? 
>
> Thanks.
>
> Jiayu
>
>
>   
>
> Dear Jiayu,
>
> are you talking about Car-Parrinello MD or Born-Oppenheimer MD (run with 
> pwscf)?
> In any case lda+U MD is implemented in the sense that the code computes 
> the forces and the stress
> as derivatives of  the lda+U energy functional. However it is not able 
> to account for the variation
> of U with atomic position or with the cell. So it is a dynamics at fixed U.
> To account for this variation one would need to evaluate dU/dR or 
> dU/d\epsilon (R and \epsilon being atomic
> positions and strains). Some work in this direction has been recently 
> done (not sure it's
> published yet) by Kulik and Marzari.
> If the structure you are interested in doesn't change dramatically 
> during the MD run I would expect
> that keeping the same U is not too bad. but this is just my guess.
>
> regards,
>
> Matteo
>
>
> Jiayu Dai wrote:
>   
>> Dear developers,
>>
>> I have some doubts about the molecular dynamics calculations using LDA+U. 
>> First, is LDA+U performed in MD calculations? Because i did not find the 
>> Hubbard energy in the output file of MD. Second, i think the value of U be 
>> dependent on the temperature and density, also on the ionic structures. 
>> Therefore, since ionic positions are different in each time step, is U 
>> different at each time step? If so, the performance of LDA+U should be very 
>> difficult in MD.
>>
>> I did not know if what i said is right. Hope experts comment on this problem.
>>
>> Thanks a lot.
>>
>> Jiayu
>> ---
>> Jiayu Dai
>> Department of Physics
>> National University of Defense Technology, 
>> Changsha, 410073, P R China
>> -
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>   
>> 
>
>
>  
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


-- 
%%%
Matteo Cococcioni
Department of Chemical Engineering and Materials Science,
University of Minnesota
421 Washington Av. SE
Minneapolis, MN 55455
Tel. +1 612 624 9056Fax +1 612 626 7246
%%% 

[Pw_forum] LDA+U in md calculations

[Jiayu Dai]

Dear Matteo,

Thanks for your comments. I am using the BOMD (pwscf). In my case, at high 
density, i would expect the U should be different with the change of ionic 
structures. In particular, i am concerning about the pressure. I found a 
strange thing: the pressure with LDA+U is lower than the pressure without U 
adding. As my experience, th pressure should be larger when we added the U 
parameter, is it right?

Besides, all the cases using LDA+U is about the transition metals, which has 
the d or f electrons. How about the s or p electrons? 

Thanks.

Jiayu


>

Dear Jiayu,

are you talking about Car-Parrinello MD or Born-Oppenheimer MD (run with 
pwscf)?
In any case lda+U MD is implemented in the sense that the code computes 
the forces and the stress
as derivatives of  the lda+U energy functional. However it is not able 
to account for the variation
of U with atomic position or with the cell. So it is a dynamics at fixed U.
To account for this variation one would need to evaluate dU/dR or 
dU/d\epsilon (R and \epsilon being atomic
positions and strains). Some work in this direction has been recently 
done (not sure it's
published yet) by Kulik and Marzari.
If the structure you are interested in doesn't change dramatically 
during the MD run I would expect
that keeping the same U is not too bad. but this is just my guess.

regards,

Matteo


Jiayu Dai wrote:
> Dear developers,
>
> I have some doubts about the molecular dynamics calculations using LDA+U. 
> First, is LDA+U performed in MD calculations? Because i did not find the 
> Hubbard energy in the output file of MD. Second, i think the value of U be 
> dependent on the temperature and density, also on the ionic structures. 
> Therefore, since ionic positions are different in each time step, is U 
> different at each time step? If so, the performance of LDA+U should be very 
> difficult in MD.
>
> I did not know if what i said is right. Hope experts comment on this problem.
>
> Thanks a lot.
>
> Jiayu
> ---
> Jiayu Dai
> Department of Physics
> National University of Defense Technology, 
> Changsha, 410073, P R China
> -
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


 

[Pw_forum] LDA+U in md calculations

[Jiayu Dai]

Dear developers,

I have some doubts about the molecular dynamics calculations using LDA+U. 
First, is LDA+U performed in MD calculations? Because i did not find the 
Hubbard energy in the output file of MD. Second, i think the value of U be 
dependent on the temperature and density, also on the ionic structures. 
Therefore, since ionic positions are different in each time step, is U 
different at each time step? If so, the performance of LDA+U should be very 
difficult in MD.

I did not know if what i said is right. Hope experts comment on this problem.

Thanks a lot.

Jiayu
---
Jiayu Dai
Department of Physics
National University of Defense Technology, 
Changsha, 410073, P R China
-

[Pw_forum] LDA+U in md calculations

[Matteo Cococcioni]

Dear Jiayu,

are you talking about Car-Parrinello MD or Born-Oppenheimer MD (run with 
pwscf)?
In any case lda+U MD is implemented in the sense that the code computes 
the forces and the stress
as derivatives of  the lda+U energy functional. However it is not able 
to account for the variation
of U with atomic position or with the cell. So it is a dynamics at fixed U.
To account for this variation one would need to evaluate dU/dR or 
dU/d\epsilon (R and \epsilon being atomic
positions and strains). Some work in this direction has been recently 
done (not sure it's
published yet) by Kulik and Marzari.
If the structure you are interested in doesn't change dramatically 
during the MD run I would expect
that keeping the same U is not too bad. but this is just my guess.

regards,

Matteo


Jiayu Dai wrote:
> Dear developers,
>
> I have some doubts about the molecular dynamics calculations using LDA+U. 
> First, is LDA+U performed in MD calculations? Because i did not find the 
> Hubbard energy in the output file of MD. Second, i think the value of U be 
> dependent on the temperature and density, also on the ionic structures. 
> Therefore, since ionic positions are different in each time step, is U 
> different at each time step? If so, the performance of LDA+U should be very 
> difficult in MD.
>
> I did not know if what i said is right. Hope experts comment on this problem.
>
> Thanks a lot.
>
> Jiayu
> ---
> Jiayu Dai
> Department of Physics
> National University of Defense Technology, 
> Changsha, 410073, P R China
> -
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   

[Pw_forum] LDA+U calculations in CP.x

[Patrick Sit]

Dear Giuseppe,

The U value you define in cp input file is in eV. there is a line to
convert eV to au in the ldaU_init subroutine.

Best,

Patrick

On Wed, Mar 24, 2010 at 12:36 AM, Giuseppe Mattioli
 wrote:
>
> Dear all
> Does anybody know if the Hubbard_U(i) values that can be inserted in a CP
> input file have to be expressed in eV (as in PW) or in Ry? Neither the CP
> input manual, nor the cplib.f90 file, which contains the LDA+U routines used
> by CP, nor the CP output helped me to answer the question...
>
> It seems that PW transforms the Hubbard_U(i) value provided by input (in eV)
>
> lda_plus_u=.true.,
> Hubbard_U(1)=7.07,
> Hubbard_U(2)=5.9,
>
> in an internal Hubbard_U(i) value (in Ry)
>
> LDA+U calculation, Hubbard_lmax = 2
> atomic species L Hubbard U Hubbard alpha
> Co 2 0.519635 0.00
> O 1 0.433642 0.00
>
> Does CP perform a similar conversion?
>
> Thanks in advance
>
> Giuseppe
>
> --
> 
> - Article premier - Les hommes naissent et demeurent
> libres et ?gaux en droits. Les distinctions sociales
> ne peuvent ?tre fond?es que sur l'utilit? commune
> - Article 2 - Le but de toute association politique
> est la conservation des droits naturels et
> imprescriptibles de l'homme. Ces droits sont la libert?,
> la propri?t?, la s?ret? et la r?sistance ? l'oppression.
> 
>
> Giuseppe Mattioli
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> v. Salaria Km 29,300 - C.P. 10
> I 00016 - Monterotondo Stazione (RM)
> Tel + 39 06 90672836 - Fax +39 06 90672316
> E-mail: 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>

[Pw_forum] LDA+U calculations in CP.x

[Giuseppe Mattioli]

Dear all
Does anybody know if the Hubbard_U(i) values that can be inserted in a CP 
input file have to be expressed in eV (as in PW) or in Ry? Neither the CP 
input manual, nor the cplib.f90 file, which contains the LDA+U routines used 
by CP, nor the CP output helped me to answer the question...

It seems that PW transforms the Hubbard_U(i) value provided by input (in eV) 

lda_plus_u=.true.,
Hubbard_U(1)=7.07,
Hubbard_U(2)=5.9,

in an internal Hubbard_U(i) value (in Ry) 

 LDA+U calculation, Hubbard_lmax = 2 
 atomic species  L   Hubbard U  Hubbard alpha  
Co   20.5196350.00
O10.4336420.00

Does CP perform a similar conversion?

Thanks in advance

Giuseppe

-- 

- Article premier - Les hommes naissent et demeurent
libres et ?gaux en droits. Les distinctions sociales
ne peuvent ?tre fond?es que sur l'utilit? commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la libert?,
la propri?t?, la s?ret? et la r?sistance ? l'oppression.


   Giuseppe Mattioli
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10
   I 00016 - Monterotondo Stazione (RM)  
   Tel + 39 06 90672836 - Fax +39 06 90672316
   E-mail: 
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[Pw_forum] LDA+U calculations

[Gianluca Giovannetti]

Dear Gabriele,

i`m new to PW code and i wanted to know how LDA+U works with a non-magnetic
calculation.
Basically how the term U is treated in non-magnetic calculation.
i used "mean-field" as LDA+u is a mean-field solution.

cheers,

G.




On Mon, Feb 22, 2010 at 4:49 PM, Gabriele Sclauzero wrote:

>
>
> Gianluca Giovannetti wrote:
> > Sorry. it stands for  "mean-field".
>
> I suspected...
>
> So your question is not much clear to me...
>
> PWscf implements standard DFT with the usual approximations to the XC
> functional (LDA,
> GGA,...)
>
> Or are you maybe referring to AMF (around-mean-field) for double counting
> in LDA+U?
>
>
> GS
>
>
> >
> > cheers,
> >
> > Gianluca
> >
> > On Mon, Feb 22, 2010 at 4:19 PM, Gabriele Sclauzero  > > wrote:
> >
> >
> >
> > Gianluca Giovannetti wrote:
> >  > Dear All,
> >  >
> >  > i`m performing LDA+U calculations on a non magnetic state (NM).
> >  > This is my input file:
> > [...]
> >  >
> >  > i`m wondering how in PW the MF approximation is enforced in NM
> case.
> >
> > Please, can you tell me what does MF stand for?
> >
> >
> > Thanks,
> >
> >
> > GS
> >
> >
> >  > Can you give me some details?
> >  >
> >  > thank you.
> >  >
> >  > Gianluca
> >  >
> >  >
> >  >
> >
> 
> >  >
> >  > ___
> >  > 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
> >
> >
> >
> > 
> >
> > ___
> > 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
> ___
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[Pw_forum] LDA+U calculations

[Gabriele Sclauzero]

Gianluca Giovannetti wrote:
> Sorry. it stands for  "mean-field".

I suspected...

So your question is not much clear to me...

PWscf implements standard DFT with the usual approximations to the XC 
functional (LDA, 
GGA,...)

Or are you maybe referring to AMF (around-mean-field) for double counting in 
LDA+U?


GS


> 
> cheers,
> 
> Gianluca
> 
> On Mon, Feb 22, 2010 at 4:19 PM, Gabriele Sclauzero  > wrote:
> 
> 
> 
> Gianluca Giovannetti wrote:
>  > Dear All,
>  >
>  > i`m performing LDA+U calculations on a non magnetic state (NM).
>  > This is my input file:
> [...]
>  >
>  > i`m wondering how in PW the MF approximation is enforced in NM case.
> 
> Please, can you tell me what does MF stand for?
> 
> 
> Thanks,
> 
> 
> GS
> 
> 
>  > Can you give me some details?
>  >
>  > thank you.
>  >
>  > Gianluca
>  >
>  >
>  >
> 
>  >
>  > ___
>  > 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
> 
> 
> 
> 
> 
> ___
> 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] LDA+U calculations

[Gianluca Giovannetti]

Dear All,

i would like to know how LDA+U works for a non magnetic system in PW.

cheers,

G.

On Mon, Feb 22, 2010 at 4:22 PM, Gianluca Giovannetti <
gianluca.giovannetti at gmail.com> wrote:

> Sorry. it stands for  "mean-field".
>
> cheers,
>
> Gianluca
>
>
> On Mon, Feb 22, 2010 at 4:19 PM, Gabriele Sclauzero  sissa.it>wrote:
>
>>
>>
>> Gianluca Giovannetti wrote:
>> > Dear All,
>> >
>> > i`m performing LDA+U calculations on a non magnetic state (NM).
>> > This is my input file:
>> [...]
>> >
>> > i`m wondering how in PW the MF approximation is enforced in NM case.
>>
>> Please, can you tell me what does MF stand for?
>>
>>
>> Thanks,
>>
>>
>> GS
>>
>>
>> > Can you give me some details?
>> >
>> > thank you.
>> >
>> > Gianluca
>> >
>> >
>> > 
>> >
>> > ___
>> > 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
>>
>
>
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[Pw_forum] LDA+U calculations

[Gianluca Giovannetti]

Sorry. it stands for  "mean-field".

cheers,

Gianluca

On Mon, Feb 22, 2010 at 4:19 PM, Gabriele Sclauzero wrote:

>
>
> Gianluca Giovannetti wrote:
> > Dear All,
> >
> > i`m performing LDA+U calculations on a non magnetic state (NM).
> > This is my input file:
> [...]
> >
> > i`m wondering how in PW the MF approximation is enforced in NM case.
>
> Please, can you tell me what does MF stand for?
>
>
> Thanks,
>
>
> GS
>
>
> > Can you give me some details?
> >
> > thank you.
> >
> > Gianluca
> >
> >
> > 
> >
> > ___
> > 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
>
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[Pw_forum] LDA+U calculations

[Gabriele Sclauzero]

Gianluca Giovannetti wrote:
> Dear All,
> 
> i`m performing LDA+U calculations on a non magnetic state (NM).
> This is my input file:
[...]
> 
> i`m wondering how in PW the MF approximation is enforced in NM case.

Please, can you tell me what does MF stand for?


Thanks,


GS


> Can you give me some details?
> 
> thank you.
> 
> Gianluca
> 
> 
> 
> 
> ___
> 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] LDA+U calculations

[Gianluca Giovannetti]

Dear All,

i`m performing LDA+U calculations on a non magnetic state (NM).
This is my input file:

FeSe
 &control
calculation =  'scf'
restart_mode=  'from_scratch'
prefix  =  'fese'
tprnfor =  .true.
pseudo_dir  =  './'
outdir  =  './'
iprint  =   2
/
 &system
ibrav   =  0
celldm(1)   =  7.12294416914163
nat =  4
ntyp=  2
ecutwfc =  25.0
ecutrho =  300.0
nbnd=  50
occupations =  'smearing'
smearing=  'methfessel-paxton'
degauss =  0.01
lda_plus_u  =.true.
Hubbard_U(1)=  7.2
Hubbard_alpha(1) = 1.d-8
/
 &electrons
conv_thr=   1.0d-8
diagonalization =  'cg'
/
ATOMIC_SPECIES
[.]
ATOMIC_POSITIONS { angstrom }
[]
CELL_PARAMETERS
[]
K_POINTS {automatic}
14 14 8 0 0 0


i`m wondering how in PW the MF approximation is enforced in NM case.
Can you give me some details?

thank you.

Gianluca
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[Pw_forum] LDA+U calculations

[Matteo Cococcioni]

Hi Gianluca,

formally it is sufficient to impose that the atomic occupations of 
opposite spin have the same value
(they are actually computed for only one spin). The U should be recomputed
from a non-magnetic ground state.

hope this helps

Matteo



Gianluca Giovannetti wrote:
> Dear All,
>
> i would like to know how LDA+U works for a non magnetic system in PW.
>
> cheers,
>
> G.

[Pw_forum] LDA+U calculations

[Matteo Cococcioni]

>
>
> i`m wondering how in PW the MF approximation is enforced in NM case.
> Can you give me some details?
>
Hi Gianluca,

I'm not sure about what you exactly mean in this question. in a NM 
calculation the
Kohn-Sham states of opposite spin are forced to be degenerate (may or 
may not be the ground state)
and with the same occupations (and so magnetization is 0).
In practice the code has a spin-independent xc functional and solves for 
only one spin
putting two electrons on each state.  The same results of the nm case 
can be recovered using nspin = 2 (magnetic calculation)
with starting_magnetization = 0

Matteo
> thank you.
>
> Gianluca
> 
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


-- 
%%%
Matteo Cococcioni
Department of Chemical Engineering and Materials Science,
University of Minnesota
421 Washington Av. SE
Minneapolis, MN 55455
Tel. +1 612 624 9056Fax +1 612 626 7246
%%% 

[Pw_forum] LDA+U calculations to get U and J

[Gianluca Giovannetti]

great!
thank you.

Gianluca

On Thu, Feb 18, 2010 at 3:49 PM, Matteo Cococcioni  wrote:

>
> search for the string:
>
> CHI0^-1 - CHI^-1 Matrix
>
> after the second one there is a list of them (obviously not in matricial
> form anymore).
>
> Matteo
>
>
>
> Gianluca Giovannetti wrote:
> > Dear Matteo,
> >
> > thank you for the files.
> >
> > In Umat_nio.5.5.5.out i cannot find the value of U estrapolated.
> > do i need some post-processing?
> >
> > cheers,
> >
> > Gianluca
> >
> > On Thu, Feb 18, 2010 at 12:39 AM, Matteo Cococcioni  > > wrote:
> >
> >
> > Hi Gianluca,
> >
> > I seem to remember it didn't make any difference. attached please
> > find a tar file with an example of calculation of U of NiO.
> >
> > Matteo
> >
> >
> > Gianluca Giovannetti wrote:
> >
> > Dear Matteo,
> >
> > i had a look to the NiO example at the link:
> >
> >
> http://www.quantum-espresso.org/wiki/images/f/f4/Handson_ldau.pdf
> >
> > There, one can find the possibility to look at magnetic system
> > with the flag "magn" in the file resp_mat.in
> >  .
> >
> >
> > However resp_mat.f90 has not such variable in the file.
> > do i think it wrong?
> >
> > thank you.
> >
> > Gianluca
> >
> >
> >
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org 
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> > 
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
> ___
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[Pw_forum] LDA+U calculations to get U and J

[Matteo Cococcioni]

search for the string:

CHI0^-1 - CHI^-1 Matrix

after the second one there is a list of them (obviously not in matricial 
form anymore).

Matteo



Gianluca Giovannetti wrote:
> Dear Matteo,
>
> thank you for the files.
>
> In Umat_nio.5.5.5.out i cannot find the value of U estrapolated.
> do i need some post-processing?
>
> cheers,
>
> Gianluca
>
> On Thu, Feb 18, 2010 at 12:39 AM, Matteo Cococcioni  > wrote:
>
>
> Hi Gianluca,
>
> I seem to remember it didn't make any difference. attached please
> find a tar file with an example of calculation of U of NiO.
>
> Matteo
>
>
> Gianluca Giovannetti wrote:
>
> Dear Matteo,
>
> i had a look to the NiO example at the link:
>
> http://www.quantum-espresso.org/wiki/images/f/f4/Handson_ldau.pdf
>
> There, one can find the possibility to look at magnetic system
> with the flag "magn" in the file resp_mat.in
>  .
>
>
> However resp_mat.f90 has not such variable in the file.
> do i think it wrong?
>
> thank you.
>
> Gianluca
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org 
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> 
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   

[Pw_forum] LDA+U calculations to get U and J

[Gianluca Giovannetti]

Dear Matteo,

thank you for the files.

In Umat_nio.5.5.5.out i cannot find the value of U estrapolated.
do i need some post-processing?

cheers,

Gianluca

On Thu, Feb 18, 2010 at 12:39 AM, Matteo Cococcioni  wrote:

>
> Hi Gianluca,
>
> I seem to remember it didn't make any difference. attached please find a
> tar file with an example of calculation of U of NiO.
>
> Matteo
>
>
> Gianluca Giovannetti wrote:
>
>> Dear Matteo,
>>
>> i had a look to the NiO example at the link:
>>
>> http://www.quantum-espresso.org/wiki/images/f/f4/Handson_ldau.pdf
>>
>> There, one can find the possibility to look at magnetic system with the
>> flag "magn" in the file resp_mat.in .
>>
>>
>> However resp_mat.f90 has not such variable in the file.
>> do i think it wrong?
>>
>> thank you.
>>
>> Gianluca
>>
>>
>>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
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[Pw_forum] LDA+U calculations to get U and J

[Matteo Cococcioni]

Hi Gianluca,

I seem to remember it didn't make any difference. attached please find a 
tar file with an example of calculation of U of NiO.

Matteo


Gianluca Giovannetti wrote:
> Dear Matteo,
>
> i had a look to the NiO example at the link:
>
> http://www.quantum-espresso.org/wiki/images/f/f4/Handson_ldau.pdf
>
> There, one can find the possibility to look at magnetic system with 
> the flag "magn" in the file resp_mat.in .
>
> However resp_mat.f90 has not such variable in the file.
> do i think it wrong?
>
> thank you.
>
> Gianluca
>
>

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[Pw_forum] LDA+U calculations to get U and J

[Gianluca Giovannetti]

Dear Matteo,

i had a look to the NiO example at the link:

http://www.quantum-espresso.org/wiki/images/f/f4/Handson_ldau.pdf

There, one can find the possibility to look at magnetic system with the flag
"magn" in the file resp_mat.in.

However resp_mat.f90 has not such variable in the file.
do i think it wrong?

thank you.

Gianluca

On Tue, Feb 16, 2010 at 8:13 PM, Matteo Cococcioni  wrote:

> Gianluca Giovannetti wrote:
> > Dear Matteo,
> >
> > thank you for the link.
> > now it is fine.
> > i can calculate U with your scheme. :-)
> >
> > what about J ?
> >
>
> Dear Gianluca
>
> the formal extension of the linear-response machinery to compute U to a
> spin-resolved case (using magnetization instead of
> occupations) doesn't work to obtain J.
> this is at least my experience.
>
> regards,
>
> Matteo
> > cheers,
> >
> > Gianluca
> >
> > On Mon, Feb 15, 2010 at 2:45 AM, Matteo Cococcioni  > > wrote:
> >
> >
> > Dear Gianluca,
> >
> > here is the link to a tutorial on how to compute the U:
> >
> > http://media.quantum-espresso.org/santa_barbara_2009_07/index.php
> >
> > This method uses the atomic occupations defined as in the PRB '05
> > paper
> > you refer to in your email.
> >
> > For sure one could use Wannier functions ainstead of atomic orbitals.
> > HoweverI have no direct experience with that
> > so I cannot tell you how to do this in practice.
> >
> > regards,
> >
> > Matteo
> >
> > Gianluca Giovannetti wrote:
> >
> > > Dear All,
> > >
> > > i would like to calculate the U and J for a given material Fe
> based.
> > > I can do LDA+U calculations without problems is such system
> > using PW.
> > >
> > > The paper "Phys. Rev. B 71, 035105 (2005)" well explains how to
> > > calculate the parameter U.
> > > i have however troubles in setting the input files to do the
> > calculations.
> > > could some examples be provided?
> > >
> > > I have also another question.
> > >
> > > In the current distribution of PW in the directory PP there is a
> > file
> > > wannier_ham.f90.
> > > I believe it is referring to the paper:
> > >
> > > http://xxx.lanl.gov/pdf/0801.3500
> > >
> > > The subroutines are reading wfs and eigenvalues of a given
> > > self-consistent calculation and they calculate the Hamiltonian in
> > > Wannier basis set.
> > > This gives the possibility to calculate on-site energy of given
> > d states.
> > > If now we change the occupancy at a given site by the flag
> > > Hubbard_alpha() and we recalculate the Hamiltonian in Wannier basis
> > > set for such self-consistent calculation, the variation of
> > eigenvalues
> > > respect to the occupations should give the U and J parameters.
> > > Is this correct?
> > > Is this the procedure used in the mentioned paper?
> > >
> > > thank you.
> > >
> > > cheers,
> > >
> > > Gianluca
> > >
> > >
> >
> 
> > >
> > > ___
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org 
> > > http://www.democritos.it/mailman/listinfo/pw_forum
> > >
> >
> >
> > --
> > %%%
> > Matteo Cococcioni
> > Department of Chemical Engineering and Materials Science,
> > University of Minnesota
> > 421 Washington Av. SE
> > Minneapolis, MN 55455
> > Tel. +1 612 624 9056Fax +1 612 626 7246
> > %%%
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org 
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> > 
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
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[Pw_forum] LDA+U calculations to get U and J

[Matteo Cococcioni]

Gianluca Giovannetti wrote:
> Dear Matteo,
>
> thank you for the link.
> now it is fine.
> i can calculate U with your scheme. :-)
>
> what about J ?
>

Dear Gianluca

the formal extension of the linear-response machinery to compute U to a 
spin-resolved case (using magnetization instead of
occupations) doesn't work to obtain J.
this is at least my experience.

regards,

Matteo
> cheers,
>
> Gianluca
>
> On Mon, Feb 15, 2010 at 2:45 AM, Matteo Cococcioni  > wrote:
>
>
> Dear Gianluca,
>
> here is the link to a tutorial on how to compute the U:
>
> http://media.quantum-espresso.org/santa_barbara_2009_07/index.php
>
> This method uses the atomic occupations defined as in the PRB '05
> paper
> you refer to in your email.
>
> For sure one could use Wannier functions ainstead of atomic orbitals.
> HoweverI have no direct experience with that
> so I cannot tell you how to do this in practice.
>
> regards,
>
> Matteo
>
> Gianluca Giovannetti wrote:
>
> > Dear All,
> >
> > i would like to calculate the U and J for a given material Fe based.
> > I can do LDA+U calculations without problems is such system
> using PW.
> >
> > The paper "Phys. Rev. B 71, 035105 (2005)" well explains how to
> > calculate the parameter U.
> > i have however troubles in setting the input files to do the
> calculations.
> > could some examples be provided?
> >
> > I have also another question.
> >
> > In the current distribution of PW in the directory PP there is a
> file
> > wannier_ham.f90.
> > I believe it is referring to the paper:
> >
> > http://xxx.lanl.gov/pdf/0801.3500
> >
> > The subroutines are reading wfs and eigenvalues of a given
> > self-consistent calculation and they calculate the Hamiltonian in
> > Wannier basis set.
> > This gives the possibility to calculate on-site energy of given
> d states.
> > If now we change the occupancy at a given site by the flag
> > Hubbard_alpha() and we recalculate the Hamiltonian in Wannier basis
> > set for such self-consistent calculation, the variation of
> eigenvalues
> > respect to the occupations should give the U and J parameters.
> > Is this correct?
> > Is this the procedure used in the mentioned paper?
> >
> > thank you.
> >
> > cheers,
> >
> > Gianluca
> >
> >
> 
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org 
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
> --
> %%%
> Matteo Cococcioni
> Department of Chemical Engineering and Materials Science,
> University of Minnesota
> 421 Washington Av. SE
> Minneapolis, MN 55455
> Tel. +1 612 624 9056Fax +1 612 626 7246
> %%%
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org 
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> 
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   

[Pw_forum] LDA+U calculations to get U and J

[Gianluca Giovannetti]

Dear Matteo,

thank you for the link.
now it is fine.
i can calculate U with your scheme. :-)

what about J ?

cheers,

Gianluca

On Mon, Feb 15, 2010 at 2:45 AM, Matteo Cococcioni  wrote:

>
> Dear Gianluca,
>
> here is the link to a tutorial on how to compute the U:
>
> http://media.quantum-espresso.org/santa_barbara_2009_07/index.php
>
> This method uses the atomic occupations defined as in the PRB '05 paper
> you refer to in your email.
>
> For sure one could use Wannier functions ainstead of atomic orbitals.
> HoweverI have no direct experience with that
> so I cannot tell you how to do this in practice.
>
> regards,
>
> Matteo
>
> Gianluca Giovannetti wrote:
>
> > Dear All,
> >
> > i would like to calculate the U and J for a given material Fe based.
> > I can do LDA+U calculations without problems is such system using PW.
> >
> > The paper "Phys. Rev. B 71, 035105 (2005)" well explains how to
> > calculate the parameter U.
> > i have however troubles in setting the input files to do the
> calculations.
> > could some examples be provided?
> >
> > I have also another question.
> >
> > In the current distribution of PW in the directory PP there is a file
> > wannier_ham.f90.
> > I believe it is referring to the paper:
> >
> > http://xxx.lanl.gov/pdf/0801.3500
> >
> > The subroutines are reading wfs and eigenvalues of a given
> > self-consistent calculation and they calculate the Hamiltonian in
> > Wannier basis set.
> > This gives the possibility to calculate on-site energy of given d states.
> > If now we change the occupancy at a given site by the flag
> > Hubbard_alpha() and we recalculate the Hamiltonian in Wannier basis
> > set for such self-consistent calculation, the variation of eigenvalues
> > respect to the occupations should give the U and J parameters.
> > Is this correct?
> > Is this the procedure used in the mentioned paper?
> >
> > thank you.
> >
> > cheers,
> >
> > Gianluca
> >
> > 
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
> --
> %%%
> Matteo Cococcioni
> Department of Chemical Engineering and Materials Science,
> University of Minnesota
> 421 Washington Av. SE
> Minneapolis, MN 55455
> Tel. +1 612 624 9056Fax +1 612 626 7246
> %%%
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
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[Pw_forum] LDA+U calculations to get U and J

[Dmitry Korotin]

Dear Gianluca,

> i need U and J for a DMFT (homemade) code.
> this is the reason i would prefer to calculate U and J via Wannier
> formalism.
> Wannier functions i have calculated including d and p states/bands in order
> to have more localized states and i can have eigenvalues for self-consistent
> unperturbed (alpha=0) and perturbed (alpha finite) runs.
> i don`t understand if U and J calculated via derivates of eigenvalues
> respect occupancies of this two runs are correct.
> what is your opinion?

To calculate U via Wannier formalism one should perturb Wannier states
(please take a look on Eq. 26 of http://xxx.lanl.gov/pdf/0801.3500).
Usage of Hubbard_alpha perturbes d-states of correlated atom instead.
Moreover one needs to subtract the amount of "contrained potential"
from Wannier-function energy to compensate the influence of
perturbation.

The calculation described in http://xxx.lanl.gov/pdf/0801.3500 (The
European Physical Journal B 65 1 (2008) 91-98) was performed with
modified QE code and I am ready to provide it to you (please, email me
directly in that case - there is no any manual, so you will have to
ask me questions)

Actually, if WF were constructed for p- and d-states there is only
slightly difference between d-Wannier and d-atomic states - so you can
use traditional QE procedure for U and J calculation.

> i have the feeling that i should take care to extrapolate for different
> sizes of my system in what i`m doing.

It depends on compound under consideration, but in general - yes, you should.

Best regards,
Dmitry Korotin

Ph. D. Student,
Institute of Metal Physics
S. Kovalevskaya, 18
620041 Ekaterinburg GSP-170
Russia

email: dmitry at korotin.name

[Pw_forum] LDA+U calculations to get U and J

[Dmitry Korotin]

Dear Gianluca,

> i would like to calculate the U and J for a given material Fe based.
> I can do LDA+U calculations without problems is such system using PW.

If you are going to use U and J within original QE code you should
calculate U and J for atomic states as Matteo Cococcioni suggests.

> In the current distribution of PW in the directory PP there is a file
> wannier_ham.f90.
> I believe it is referring to the paper:
>
> http://xxx.lanl.gov/pdf/0801.3500
>
> The subroutines are reading wfs and eigenvalues of a given self-consistent
> calculation and they calculate the Hamiltonian in Wannier basis set.
> This gives the possibility to calculate on-site energy of given d states.
> If now we change the occupancy at a given site by the flag Hubbard_alpha()
> and we recalculate the Hamiltonian in Wannier basis set for such
> self-consistent calculation, the variation of eigenvalues respect to the
> occupations should give the U and J parameters.
> Is this correct?
> Is this the procedure used in the mentioned paper?

In the mentioned paper was used very similar but another procedure.
With use of the flag Hubbard_alpha() you are able to change occupancy
of a pure atomic (pseudoatomic) orbital. If Wannier function differs
noticeably from pure atomic state standart procedure is not suitable.

-- 
Best regards,
Dmitry Korotin

Ph. D. Student,
Institute of Metal Physics
S. Kovalevskaya, 18
620041 Ekaterinburg GSP-170
Russia

[Pw_forum] LDA+U calculations to get U and J

[Gianluca Giovannetti]

Dear All,

thank you for the reply. i appreciate it.

i need U and J for a DMFT (homemade) code.
this is the reason i would prefer to calculate U and J via Wannier
formalism.
Wannier functions i have calculated including d and p states/bands in order
to have more localized states and i can have eigenvalues for self-consistent
unperturbed (alpha=0) and perturbed (alpha finite) runs.
i don`t understand if U and J calculated via derivates of eigenvalues
respect occupancies of this two runs are correct.
what is your opinion?

i have the feeling that i should take care to extrapolate for different
sizes of my system in what i`m doing.

What do you mean by  "very similar but another procedure"?

thank you.

Gianluca



On Mon, Feb 15, 2010 at 10:10 AM, Dmitry Korotin wrote:

> Dear Gianluca,
>
> > i would like to calculate the U and J for a given material Fe based.
> > I can do LDA+U calculations without problems is such system using PW.
>
> If you are going to use U and J within original QE code you should
> calculate U and J for atomic states as Matteo Cococcioni suggests.
>
> > In the current distribution of PW in the directory PP there is a file
> > wannier_ham.f90.
> > I believe it is referring to the paper:
> >
> > http://xxx.lanl.gov/pdf/0801.3500
> >
> > The subroutines are reading wfs and eigenvalues of a given
> self-consistent
> > calculation and they calculate the Hamiltonian in Wannier basis set.
> > This gives the possibility to calculate on-site energy of given d states.
> > If now we change the occupancy at a given site by the flag
> Hubbard_alpha()
> > and we recalculate the Hamiltonian in Wannier basis set for such
> > self-consistent calculation, the variation of eigenvalues respect to the
> > occupations should give the U and J parameters.
> > Is this correct?
> > Is this the procedure used in the mentioned paper?
>
> In the mentioned paper was used very similar but another procedure.
> With use of the flag Hubbard_alpha() you are able to change occupancy
> of a pure atomic (pseudoatomic) orbital. If Wannier function differs
> noticeably from pure atomic state standart procedure is not suitable.
>
> --
> Best regards,
> Dmitry Korotin
>
> Ph. D. Student,
> Institute of Metal Physics
> S. Kovalevskaya, 18
> 620041 Ekaterinburg GSP-170
> Russia
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
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[Pw_forum] LDA+U calculations to get U and J

[Matteo Cococcioni]

Gianluca Giovannetti wrote:
> Dear All,
>
> thank you for the reply. i appreciate it.
>
> i need U and J for a DMFT (homemade) code.
> this is the reason i would prefer to calculate U and J via Wannier 
> formalism.
> Wannier functions i have calculated including d and p states/bands in 
> order to have more localized states and i can have eigenvalues for 
> self-consistent unperturbed (alpha=0) and perturbed (alpha finite) runs.
> i don`t understand if U and J calculated via derivates of eigenvalues 
> respect occupancies of this two runs are correct.
> what is your opinion?

just a little warning here: the eigenvalues are the derivatives of the 
energy with respect to the occupation of the Kohn-Sham state
they are associated with, not with respect to any occupation you may 
want to define through projection an any basis. So I suspect
that if you compute their derivative with respect to e.g. atomic or 
wannier occupations what you get is a mixed second derivative of the energy.

maybe this reference will be useful too for you to use pwscf to compute 
U on a basis of WF:

J. Phys. Chem. B 2005, 109, 22860-22867

regards,

Matteo
>
> i have the feeling that i should take care to extrapolate for 
> different sizes of my system in what i`m doing.
>
> What do you mean by  "very similar but another procedure"?
>
> thank you.
>
> Gianluca
>
>
>
> On Mon, Feb 15, 2010 at 10:10 AM, Dmitry Korotin  > wrote:
>
> Dear Gianluca,
>
> > i would like to calculate the U and J for a given material Fe based.
> > I can do LDA+U calculations without problems is such system
> using PW.
>
> If you are going to use U and J within original QE code you should
> calculate U and J for atomic states as Matteo Cococcioni suggests.
>
> > In the current distribution of PW in the directory PP there is a
> file
> > wannier_ham.f90.
> > I believe it is referring to the paper:
> >
> > http://xxx.lanl.gov/pdf/0801.3500
> >
> > The subroutines are reading wfs and eigenvalues of a given
> self-consistent
> > calculation and they calculate the Hamiltonian in Wannier basis set.
> > This gives the possibility to calculate on-site energy of given
> d states.
> > If now we change the occupancy at a given site by the flag
> Hubbard_alpha()
> > and we recalculate the Hamiltonian in Wannier basis set for such
> > self-consistent calculation, the variation of eigenvalues
> respect to the
> > occupations should give the U and J parameters.
> > Is this correct?
> > Is this the procedure used in the mentioned paper?
>
> In the mentioned paper was used very similar but another procedure.
> With use of the flag Hubbard_alpha() you are able to change occupancy
> of a pure atomic (pseudoatomic) orbital. If Wannier function differs
> noticeably from pure atomic state standart procedure is not suitable.
>
> --
> Best regards,
> Dmitry Korotin
>
> Ph. D. Student,
> Institute of Metal Physics
> S. Kovalevskaya, 18
> 620041 Ekaterinburg GSP-170
> Russia
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org 
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> 
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


-- 
%%%
Matteo Cococcioni
Department of Chemical Engineering and Materials Science,
University of Minnesota
421 Washington Av. SE
Minneapolis, MN 55455
Tel. +1 612 624 9056Fax +1 612 626 7246
%%% 

[Pw_forum] LDA+U calculations to get U and J

[Matteo Cococcioni]

Dear Gianluca,

here is the link to a tutorial on how to compute the U:

http://media.quantum-espresso.org/santa_barbara_2009_07/index.php

This method uses the atomic occupations defined as in the PRB '05 paper 
you refer to in your email.

For sure one could use Wannier functions ainstead of atomic orbitals. 
HoweverI have no direct experience with that
so I cannot tell you how to do this in practice.

regards,

Matteo

Gianluca Giovannetti wrote:

> Dear All,
>
> i would like to calculate the U and J for a given material Fe based.
> I can do LDA+U calculations without problems is such system using PW.
>
> The paper "Phys. Rev. B 71, 035105 (2005)" well explains how to 
> calculate the parameter U.
> i have however troubles in setting the input files to do the calculations.
> could some examples be provided?
>
> I have also another question.
>
> In the current distribution of PW in the directory PP there is a file 
> wannier_ham.f90.
> I believe it is referring to the paper:
>
> http://xxx.lanl.gov/pdf/0801.3500
>
> The subroutines are reading wfs and eigenvalues of a given 
> self-consistent calculation and they calculate the Hamiltonian in 
> Wannier basis set.
> This gives the possibility to calculate on-site energy of given d states.
> If now we change the occupancy at a given site by the flag 
> Hubbard_alpha() and we recalculate the Hamiltonian in Wannier basis 
> set for such self-consistent calculation, the variation of eigenvalues 
> respect to the occupations should give the U and J parameters.
> Is this correct?
> Is this the procedure used in the mentioned paper?
>
> thank you.
>
> cheers,
>
> Gianluca
>
> 
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


-- 
%%%
Matteo Cococcioni
Department of Chemical Engineering and Materials Science,
University of Minnesota
421 Washington Av. SE
Minneapolis, MN 55455
Tel. +1 612 624 9056Fax +1 612 626 7246
%%% 

[Pw_forum] LDA+U calculations to get U and J

[Gianluca Giovannetti]

Dear All,

i would like to calculate the U and J for a given material Fe based.
I can do LDA+U calculations without problems is such system using PW.

The paper "Phys. Rev. B 71, 035105 (2005)" well explains how to calculate
the parameter U.
i have however troubles in setting the input files to do the calculations.
could some examples be provided?

I have also another question.

In the current distribution of PW in the directory PP there is a file
wannier_ham.f90.
I believe it is referring to the paper:

http://xxx.lanl.gov/pdf/0801.3500

The subroutines are reading wfs and eigenvalues of a given self-consistent
calculation and they calculate the Hamiltonian in Wannier basis set.
This gives the possibility to calculate on-site energy of given d states.
If now we change the occupancy at a given site by the flag Hubbard_alpha()
and we recalculate the Hamiltonian in Wannier basis set for such
self-consistent calculation, the variation of eigenvalues respect to the
occupations should give the U and J parameters.
Is this correct?
Is this the procedure used in the mentioned paper?

thank you.

cheers,

Gianluca
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[Pw_forum] LDA+U

[Mansoureh Pashangpour]

Dear Sir/Madam
Please look at this paper:" Phys. Rev. B 80, 155111 (2009)" . It might be
useful for you.
Regards
Mansoureh Pashangpour
Islamic Azad University
Tehran, Iran

2010/1/26 ?? ?? 

>   Dear PW-users,
> I would like to perform LDA+U calculations,
> however I have some difficulties in extraction of Hubbard U.
> As I understood there are four steps of getting this potential:
> ? Run a self consistent (unperturbed) calculation.
> ? Starting from saved potential and wavefunction add the perturbation
> ? The response ?0 is evaluated at the first iteration (at fixed potential)
> ? The response ? is evaluated at self consistency
> I don't actually understand how to get ?0 and ? from output file. In Ph.D 
> thesis
> of Matteo Cococcioni it is said that in order to extract the Hubbard U the 
> one needs
> to find LDA total energy as a function of the total d level occupancy of one
> ?Hubbard? site, but I can't relate these words with output information of my 
> calculations.
>
> Thanks in advance,
>
> Sincerely
> Maxim
>
> **
>
>
> --
>
> ?? ??? ? Yahoo!? ? ??? ? ??. Yahoo! 
> ?
> !
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
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[Pw_forum] LDA+U

[Gabriele Sclauzero]

Dear Maxim,

   you can find lecture notes plus a tutorial with examples at this page

http://media.quantum-espresso.org/santa_barbara_2009_07/index.php

(just scroll down and find the relevant links).


Regards,

GS

?? ?? wrote:
> Dear PW-users,
> I would like to perform LDA+U calculations,
> however I have some difficulties in extraction of Hubbard U.
> As I understood there are four steps of getting this potential:
> ? Run a self consistent (unperturbed) calculation.
> ? Starting from saved potential and wavefunction add the perturbation
> ? The response ?0 is evaluated at the first iteration (at fixed potential)
> ? The response ? is evaluated at self consistency
> I don't actually understand how to get ?0 and ? from output file. In Ph.D 
> thesis 
> of Matteo Cococcioni it is said that in order to extract the Hubbard U the 
> one needs 
> to find LDA total energy as a function of the total d level occupancy of one
> ?Hubbard? site, but I can't relate these words with output information of my 
> calculations.
> 
> Thanks in advance,
> 
> Sincerely
> Maxim
> 
> //
> 
> 
> 
> 
> ?? ??? ? Yahoo!? ? ??? ? ??. Yahoo! ? 
> !
> 
> 
> 
> 
> ___
> 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] LDA+U

[Максим Иванов]

Dear PW-users,
I would like to perform LDA+U calculations,
however I have some difficulties in extraction of Hubbard U.
As I understood there are four steps of getting this potential:
? Run a self consistent (unperturbed) calculation.
? Starting from saved potential and wavefunction add the perturbation
? The response ?0 is evaluated at the first iteration (at fixed potential)
? The response ? is evaluated at self consistency
I don't actually understand how to get ?0 and ? from output file. In Ph.D 
thesis 
of Matteo Cococcioni it is said that in order to extract the Hubbard U the one 
needs 
to find LDA total energy as a function of the total d level occupancy of one
?Hubbard? site, but I can't relate these words with output information of my 
calculations.

Thanks in advance,

Sincerely
Maxim






  
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[Pw_forum] LDA+U and phonon

[Bipul Rakshit]

Dear PWSCF users,
Is LDA+U, in phonon code is not implimented?

Because for LaMnO3 i have done scf with lda+u, then i try to run
phonon at Gamma point only and it shows an error

from phq_readin : error # 1
 The phonon code with LDA+U is not yet available

So is there any additional flag i have to use in *.ph.in file? or its
not possible to cal. phonon with U?
-- 
Dr. Bipul Rakshit
Research Associate,
S N Bose Centre for Basic Sciences,
Salt Lake,
Kolkata 700 098
India

[Pw_forum] LDA+U and phonon

[Paolo Giannozzi]

On Aug 22, 2009, at 20:42 , Bipul Rakshit wrote:

> Is LDA+U, in phonon code is not implimented?

it isn't. You didn't search the archives of the mailing
list for "LDA+U phonon", did you?

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