Re: [Pw_forum] DFT+U calculations

Dear Eleftheria, the standard DFT+U implementation has always been available for GGA pseudopotentials (even when it was called with its historical name, LDA+U), because it does not depend, in fact, on the functional you are correcting. The extra piece in the Hamiltonian only needs atomic occupa

Re: [Pw_forum] DFT+U calculations

Dear Eleftheria Definitely yes, and since many years! This is likely the main reason for the name update from LDA+U to DFT+U, AFAIK. HTH Giuseppe Quoting Eleftheria Gkogkosi : > Hello, > > Is DFT+U (formerly known as LDA+U) now expanded to apply to GGA > pseudopotentials? > I have tried this f

[Pw_forum] DFT+U calculations

Hello, Is DFT+U (formerly known as LDA+U) now expanded to apply to GGA pseudopotentials? I have tried this flag with PBE functionals and it helps convergence. But is this combination acceptable? -- Eleftheria Gkogkosi Applied Mathematics & Physics Dept. National Technical University of Athens

[Pw_forum] DFT+U+SOC

Dear Users, It seems the band structure calculation for DFT+U+SOC is not implemented yet in QE. So, I have done two separate scf runs both with DFT+SOC: first with automatic generation of k-points, second with the manually giving interested points for plotting band structure. All other variabl

Re: [Pw_forum] DFT+U+V correction

On Thu, Apr 7, 2016 at 7:10 PM, Anna Maria Ferrari wrote: > I read about the U+V correction in quantum espresso. However i cannot find > this option > it is not yet available in a public version > In which version of the code is it implemented? > one of the forthcoming ones, hopefully!

[Pw_forum] DFT+U+V correction

I read about the U+V correction in quantum espresso. However i cannot find this option In which version of the code is it implemented? thanks anna Mail priva di virus. www.avast.com

[Pw_forum] DFT+U with applied electric field

Dear QE users,Wanted to know if it is possible to run a system of BN 2D sheet with embedded single transition metal under perpendicular electric field  (DFT+U with applied electric field) in QE package and the appropriate type of electric field flag to be used. I will be happy if any one can adv

Re: [Pw_forum] DFT+U with static homogeneous finite electric field or Uniaxial tensile strain

Dear Mostafa and Matteo, Thank you for your kind reply. Yusuf Zuntu ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] DFT+U with static homogeneous finite electric field or Uniaxial tensile strain

Dear Yusuf, I'm not a developer but from my limited experience, I can tell that cell_dofree tag (the key to apply uniaxial strain) works well with DFT+U (With NC and USPP, I'm not sure about PAW). Finite electric field with DFT+U (NC and USPP) seems to work well too based on few tests I did

[Pw_forum] DFT+U with static homogeneous finite electric field or Uniaxial tensile strain

Dear developers, Thank you for your continues help. I want to know if DFT+U with static homogeneous finite electric field or Uniaxial tensile strain have been implemented in any of the QE version. If so, please guide me to any tutorial or examples links where such calculations have been perform

Re: [Pw_forum] DFT+U

On Thu, Oct 1, 2015 at 2:15 PM, paresh rout wrote: > Thank you sir for the reply . I was just confused how to use DFT+Ueff . > Still I have some query If I follow the first method for DFT+Ueff (U-J) > then isn't just like DFT+U method which will just use a small U=Ueff > (Ueff=U-J) instead of l

Re: [Pw_forum] DFT+U

Thank you sir for the reply . I was just confused how to use DFT+Ueff . Still I have some query If I follow the first method for DFT+Ueff (U-J) then isn't just like DFT+U method which will just use a small U=Ueff (Ueff=U-J) instead of large original U ? Then how will the code differentiate DFT+U

Re: [Pw_forum] DFT+U

dear Paresh, for 2) the code does what is explained in PRB 84, 115108 (2011), which is not Ueff = U-J if you need DFT+Ueff just use 1) with U = Ueff. Best, Matteo On Sat, Sep 26, 2015 at 8:58 AM, paresh rout wrote: > Dear all, > I want to confirm DFT+U , DFT+Ueff and DFT+U+J method that quan

[Pw_forum] DFT+U

Dear all, I want to confirm DFT+U , DFT+Ueff and DFT+U+J method that quantum espresso uses . So far I understand 1- For simply DFT+U calculation I have to use lda_plus_u=.true. lda_plus_u_kind=0 Hubbard_U(i)=U value 2-For DFT+Ueff(where Ueff=U-J) lda_plus_u=.true. lda_plus_

Re: [Pw_forum] DFT+U calculations

Dear Mustafa Thank you for your valuable time. Adnan On Mon, Aug 17, 2015 at 4:54 AM, Mostafa Youssef wrote: > Dear Adnan, > > Please check the two papers I cited in my earlier message. In the 2014 > J. Phys. Condens. Matt. paper , it was shown that U on Ti in SrTiO3 > removes the the Gamma p

Re: [Pw_forum] DFT+U calculations

Dear Adnan, Please check the two papers I cited in my earlier message. In the 2014 J. Phys. Condens. Matt. paper , it was shown that U on Ti in SrTiO3 removes the the Gamma point instability and enhances the M-point instability. In the other paper there is more discussion of the effect of

Re: [Pw_forum] DFT+U calculations

Dear Mostafa Thank you for your detailed answer. you wrote 'In fact, although literature clearly shows that DFT+U predicts qualitatively problematic phonon dispersion for soft-mode materials such as TiO2' could you please cite some references? i tried to find some, but i could not find any source t

Re: [Pw_forum] DFT+U calculations

Dear Muhammad , This is really tricky. Using DFT+U for 0K energies followed by DFT for phonons is a bit inconsistent. I would rather be consistent and understand the limitations of the theory rather than trying to mix inconsistent parts together. You could ignore the vibrational contribution a

Re: [Pw_forum] DFT+U calculations

Dear Muhammad Adnan, Firstly, I would like to point out contribution of vibrational modes to free energy would not be significant compared to the uncertainties coming for other parts of calculation. Because you don't have a light element, like H, in your system. Secondly, It may be quite tricky t

Re: [Pw_forum] DFT+U calculations

Dear Mostafa Thanks for pointing out my mistake in the title of the email. Actually, I need to compute DeltaG, DeltaH and DeltaST for the reaction, TiO2 --> TiO2-1 + 1/2O2. for this, i need vibrational frequencies of TiO2 and TiO2-1. If relax the surfaces with DFT+U and then use simply DFT calculat

Re: [Pw_forum] DFT+U calculatoopns

Hi Adnan, The effect of DFT+U on the phonon dispersion of materials with soft-modes such as TiO2 is large. Not only quantitatively but also qualitatively. See for example: http://www.sciencedirect.com/science/article/pii/S1567173910004682 and figure 8 in: http://iopscience.iop.org/0953-898

[Pw_forum] DFT+U calculatoopns

Hello Every one I am a beginner of DFT calculations. I need to calculate the vibrational frequencies of TiO2. >From Q-E website, I have come to know that Q-E offers DFT+U calculation for ionic relaxation but not for vibrational frequency (phonons). can any one explain what will be difference in the

Re: [Pw_forum] DFT+U+V

Dear Matteo, Thanks. I will eagerly await your port. I figured V had to be calculated this way but I wasn't able to get this clearly out of the paper from your paper. I will read more carefully. Best, Vardha. On Sat, Jun 6, 2015 at 6:33 PM, Matteo Cococcioni wrote: > Dear Vardha, > > DFT+U+V

Re: [Pw_forum] DFT+U+V

Dear Vardha, DFT+U+V is not yet available on the latest version of QE, but I'm working to port it, so stay tuned on this same channel :-). Hopefully it won't take too long. If you compute U using PRB 0235105 (2005) you are also computing V (as off-diagonal element of the interaction matrix). You c

[Pw_forum] DFT+U+V

Dear all, I was wondering if DFT+U+V option is available in the latest versions of QE? I am testing this on some covalent systems. Also, is it possible to calculate the V from linear response just like the U? If so, could anyone point me to a good reference? Thanks, Vardha. Asst. Prof., Chemistr

Re: [Pw_forum] DFT+U and starting_ns_eigenvalue(m,ispin,I)

define the occupation matrix. Best Wajood From: pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] on behalf of Matteo Cococcioni [mat...@umn.edu] Sent: 25 March 2015 10:13 To: PWSCF Forum Subject: Re: [Pw_forum] DFT+U and starting_ns_eigenvalue(m,ispin,I) Dear

Re: [Pw_forum] DFT+U and starting_ns_eigenvalue(m,ispin,I)

onds to > different filling of the d levels. > Best > Wajood > > -- > *From:* pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] on behalf > of Matteo Cococcioni [mat...@umn.edu] > *Sent:* 25 March 2015 09:24 > *To:* PWSCF Forum > *Subject:* Re: [Pw_forum] DFT+U and

Re: [Pw_forum] DFT+U and starting_ns_eigenvalue(m,ispin,I)

From: pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] on behalf of Matteo Cococcioni [mat...@umn.edu] Sent: 25 March 2015 09:24 To: PWSCF Forum Subject: Re: [Pw_forum] DFT+U and starting_ns_eigenvalue(m,ispin,I) Dear Wajood, isn't this what you are al

Re: [Pw_forum] DFT+U and starting_ns_eigenvalue(m,ispin,I)

orbital in the occupation matrix? > Best > Wajood > -- > *From:* pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] on behalf > of Matteo Cococcioni [mat...@umn.edu] > *Sent:* 24 March 2015 13:56 > *To:* PWSCF Forum > *Subject:* Re: [Pw_for

Re: [Pw_forum] DFT+U and starting_ns_eigenvalue(m,ispin,I)

] on behalf of Matteo Cococcioni [mat...@umn.edu] Sent: 24 March 2015 13:56 To: PWSCF Forum Subject: Re: [Pw_forum] DFT+U and starting_ns_eigenvalue(m,ispin,I) Dear Wajood, it is not a problem. the eigenvalues are printed in growing order. the important thing is that you get the xz state

Re: [Pw_forum] DFT+U and starting_ns_eigenvalue(m,ispin,I)

Dear Wajood, it is not a problem. the eigenvalues are printed in growing order. the important thing is that you get the xz state corresponding to the 0 eigenvalue. and it seems to be the case (although it is not a pure xz and has a component on z^2) regards, Matteo On Tue, Mar 24, 2015 at 6:30

[Pw_forum] DFT+U and starting_ns_eigenvalue(m,ispin,I)

Dear Pwscf users, I have few questions about starting_ns_eigenvalue(m,ispin,I) and the occupation matrix for DFT+U. Am trying to fix the occupation of the d orbitals in Mn in BiMnO3. I've used starting_ns_eigenvalue(m,ispin,I) to specify the following occupation: 4 electrons in dz2, dyz, dx2-y2

Re: [Pw_forum] DFT+U error

I couldn't reproduce your problem (nor could I converge the scf, even after 500 steps) Paolo On Fri, 2015-01-09 at 09:44 +0530, Pallavi Bothra wrote: > Dear all, > > One more information is that the attached input file is > running fine in the same system with 5.0.2 version but as y

Re: [Pw_forum] DFT+U error

Dear all, I am attaching the make.sys file (named it as make_sys due to security reason). Please have a look and comment whether there is any problem in compilation due to which memory leakage is occurring. Awaiting for your reply Thanks a lot Regards Pallavi On Fri, Jan 9, 2015 a

Re: [Pw_forum] DFT+U error

Dear all, The error is only coming while considering DFT+U. Otherwise (taking account dipole), it is running absolutely fine. Thanks a lot Regards Pallavi On Fri, Jan 9, 2015 at 9:44 AM, Pallavi Bothra wrote: > Dear all, > One more information is that the attached i

Re: [Pw_forum] DFT+U error

Dear all, One more information is that the attached input file is running fine in the same system with 5.0.2 version but as you can see the calculation is very insufficient and if I try to modify little bit (improving the calculation), I end up with very similar *"collective error"* .

Re: [Pw_forum] DFT+U error

The only reason I can think of that may explain the observed behavior, other than the usual one reported at the end of this page: http://www.quantum-espresso.org/wp-content/uploads/Doc/user_guide/node19.html is a memory leak, either in the code or in libraries. You still haven't answered a quite pr

Re: [Pw_forum] DFT+U error

Dear all, One more thing, I am even trying with 4 layers slab (contains 24 atoms) instead of previous 8 layered one (contains 56 atoms) and also have considered all the available pseudopotentials but nothing helps. Input file for 4 layers is attached. Please if someone has any clue, h

Re: [Pw_forum] DFT+U error

Dear all, The number of atoms is 28, not 24. On Thu, Jan 8, 2015 at 10:58 PM, Pallavi Bothra wrote: > Dear all, > One more thing, I am even trying with 4 layers slab > (contains 24 atoms) instead of previous 8 layered one (contains 56 atoms) > and also have considered

Re: [Pw_forum] DFT+U error

Dear all, I got the similar problem posted in forum previously also ( http://qe-forge.org/pipermail/pw_forum/2014-September/105267.html). But I did not find any clue from this. Thanks a lot Regards Pallavi On Thu, Jan 8, 2015 at 8:27 PM, Pallavi Bothra wrote: > Dear all, >

Re: [Pw_forum] DFT+U error

Dear Pallavi Maybe it is a stupid question, but does the Co3O4 DFT+U calculation go on in the right way without the dipole stuff? And does the dipole calculation make the same without the +U? I've no suggestion, but the answers may be useful to track down possible errors... HTH Giuseppe On Thu

[Pw_forum] DFT+U error

Dear all, I am trying to run DFT+U calculation on Co3O4 using 5.0.2 version (Input and out files are attached). I tried with different machines, different processors (16, 32, 64, 128), but the error is quite consistent. One more thing which I did not mention in my last mail, the job r

[Pw_forum] DFT+U: different oxidation states on the same element (charge ordering)

Dear Mehmet, thanks a lot for the reply. I tried using PAW but nothing changed. So it should be something related to other aspects of my input file. Best regards, Mauro. 2014-06-09 12:22 GMT+02:00 Mehmet Topsakal : > I think the problem might be related with iron ultrasoft pseudopotential. > >

[Pw_forum] DFT+U: different oxidation states on the same element (charge ordering)

Dear Matteo, thanks a lot for the reply. I tried also using occupations="smearing" but the situation is the same. I get a difference of 0.3 electrons between the iron atom Fe1 and the other three Fe2. Is there anything else that I can try? Could this behaviour due to the differences between VASP (t

[Pw_forum] DFT+U: different oxidation states on the same element (charge ordering)

I think the problem might be related with iron ultrasoft pseudopotential. As in page 40 of this pdf : http://www.vasp.at/vasp-workshop/slides/pseudopp2.pdf Low-spin case (NM) is okay. But for high-spin iron, energies are too different. VASP use PAW potential. So you should switch to PAW with QE

[Pw_forum] DFT+U: different oxidation states on the same element (charge ordering)

Dear Mauro, one thing I notice is that you are using occupation fixed. is there a reason for that? this, I think, might actually cause the result you are not happy about. Matteo On Fri, Jun 6, 2014 at 4:39 PM, Mauro Sgroi wrote: > Dear all, > I'm trying to study the phase separation in LixFeP

[Pw_forum] DFT+U: different oxidation states on the same element (charge ordering)

Dear all, I'm trying to study the phase separation in LixFePO4 using DFT+U. The reference article that I'm using is PRB 69, 201101 (R) 2004, "Phase separation in LixFePO4 induced by correlation effects, Zhou et al. The authors compare, using VASP, standard DFT with DFT+U and obtain the correct des

[Pw_forum] DFT+U and non-collinear calculations

Dear Prof. Giannozzi, thanks for this very precious information. I'll try and see if I succeed in a reasonable amount of time. I'll eventually report back on the results. Kind regards, Pietro Bonfa' On 04/30/2014 05:01 PM, Paolo Giannozzi wrote: > On Wed, 2014-04-30 at 11:41 +0200, Pietro Bonf

[Pw_forum] DFT+U and non-collinear calculations

On Wed, 2014-04-30 at 11:41 +0200, Pietro Bonfa' wrote: > So this looks like a bug in the 5.1rc1 version. I'll try to figure out > why this happens with the help of diffs files. this is not going to be simple, because I made extensive changes to the implementation of DFT+U in order to speed it up

[Pw_forum] DFT+U and non-collinear calculations

Dear Dr. Smogunov, following your suggestion I tried with various versions of pw.x. Results: 5.0 : working 5.0.2 : working 5.0.99: not working 5.1rc1: not working So this looks like a bug in the 5.1rc1 version. I'll try to figure out why this happens with the help of diffs files. Than

[Pw_forum] DFT+U and non-collinear calculations

Dear Pietro. I have tried your input with QE 5.0, it works fine for me, try it. The problem could also arrise from diagonalization method though it is strange... Try to set diagonalization = 'cg'. good luck, Alexander 2014-04-29 17:18 GMT+02:00 Pietro Bonfa' : > Dear Dr. Alexander Smogunov, > >

[Pw_forum] DFT+U and non-collinear calculations

Dear Dr. Alexander Smogunov, the short digression on the non-linear core corrections was intended to explain why I need DFT+U to correctly reproduce the insulating and magnetic ground state of La2CuO4. I attached a modified version of example 11 (that I called example12). I set all the parameters

[Pw_forum] DFT+U and non-collinear calculations

Dear Pietro. It should work, in principle, at least for US PPs ... even though I do not understand what is the relation between non-linear core corrections and the need for DFT+U together with spin-orbit, moreover you set up all the parameters essentially to zero. Anyway the code should run even i

[Pw_forum] DFT+U convergence

Dear Giuseppe, Thanks for this. Regards On Mon, Apr 28, 2014 at 4:26 PM, Giuseppe Mattioli < giuseppe.mattioli at ism.cnr.it> wrote: > > Dear Zarah > It's a kind of semiempirical (not a kind of magic, anyway...:-)), but > when you deal with metal oxides you may try to correct with +U the O > 2

[Pw_forum] DFT+U convergence

Dear All, I am working on a perovskite system, BaFeO3, and trying to include a hubbard correction for the Fe cation, yet struggling with convergence. I have read on previous posts, that convergence can be difficult using the pbe x-change correlation, therefore I have tried both with my initial pbe

[Pw_forum] DFT+U and non-collinear calculations

Dear All, I would like to compare the total energies of various non-collinear magnetic configurations in La2CuO4 (LCO). I started working with pseudopotentials from the PSLibrary, the GBRV library and some home brewed norm conserving Cu pseudos. After a short analysis I realized that the experime

[Pw_forum] DFT+U convergence

Dear Zarah It's a kind of semiempirical (not a kind of magic, anyway...:-)), but when you deal with metal oxides you may try to correct with +U the O 2p shell. Sometimes the DFT+U(metal,oxygen) approach helps to reach convergence more smoothly than DFT+U(metal). You may want to look at Himm

[Pw_forum] "DFT+U"

Thank you for your suggestions. Francesca On 24 April 2014 15:22, Matteo Cococcioni wrote: > Dear Francesca, > > there are also some tutorials on the topics linked in the webpage of QE. > Probably it's worth you give them a look and try to run them in order to > get familiar with the input (an

[Pw_forum] "DFT+U"

Dear Francesca, there are also some tutorials on the topics linked in the webpage of QE. Probably it's worth you give them a look and try to run them in order to get familiar with the input (and with the output). best, Matteo On Thu, Apr 24, 2014 at 2:11 PM, francesca costanzo wrote: > > De

[Pw_forum] "DFT+U"

Dear Dr. Costanzo, you can set U by using Hubbard_U(i), (i=1,ntyp) in the 'system' namelist: http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#id3120527 The details on what is U are in this paper: PRB 71, 035105 (2005) (see lda_plus_u_kind in PW input docs). Hope this helps,

[Pw_forum] "DFT+U"

Dear all, I have a question concerning DFT+U approach in PW, according to the linear response theory (Ref. PRB, 67, 153106, 2003). I would like to set in my input for the b-NiOOH structure, the value of U-J effective of 5.5 for Ni. If I understand well, I should set in the &system section the lda_

[Pw_forum] DFT+U

Hi Emine, Thanks a ton for your kind reply. For lead (Pb), if one gives Hubbard_5d = y eV, is this enough ? Or, one also has to have a Pb pseudopotential where 10 electrons of 5d-state must be treated as valence states ? I mean, is this acceptable, if one has a Pb pseudo with 6s2 6p2 (only fou

[Pw_forum] DFT+U

Dear Suza, The Hubbard correction to the energy is determined as a function of the occupation of the Hubbard orbitals (such as d for Pb). How do we find the occupation of these orbitals? By projecting the Kohn Sham orbitals (KS) on the Hubbard orbitals (d) : ||^2 * (occ. of |KS>) Now perhaps yo

[Pw_forum] DFT+U

Dear All, While using lda_plus_u_kind =0, how to specify U value for p states instead of d-states? I mean, is there any way in QE like LDAUL tag as in VASP? For example, one has Lead (Pb) USPP with 5d10 6s2 6p2 and now, if one writes Hubbard_U(Pb) = 3.0 eV, does this mean one here considers U =

[Pw_forum] DFT+U

Hi Suza, there are two places in the code which you would need to modify to be able to use a different angular momentum than the default. Dont be scared though, they are fairly easy to understand and modify: espresso/flib/set_Hubbard_l.f90 tells which angular momentum to use for each atom type

[Pw_forum] DFT+U

- - Original Message - From: Vi Vo To: pw_forum at pwscf.org Sent: Thursday, June 10, 2010 4:47 PM Subject: [Pw_forum] DFT+U Dear PWSCF users, In the PW_INPUT, I see there is an option for using LDA+U. Is it true that only LDA can be used with

[Pw_forum] DFT+U

Dear Prof. Faccio, Thank you! Vi From: Ricardo Faccio To: PWSCF Forum Sent: Thu, June 10, 2010 12:50:26 PM Subject: Re: [Pw_forum] DFT+U Hi If you use GGA pseudos, then you will get GGA+U results. Regards Ricardo

[Pw_forum] DFT+U

Dear PWSCF users, In the PW_INPUT, I see there is an option for using LDA+U. Is it true that only LDA can be used with QE. How about GGA+U and PBE+U? Are they implemented? Thank you very much, Vi Vo Chemical Engineering Department University of Houston -- next part --

[Pw_forum] DFT+U AND GW

Dear Giacomo, welcome to the QE community and to the users' forum. On your next post please give your full name and affiliation, so that everyone understands better to whom is talking to. if I remember correctly, a thread about DFT+U +GW has appeared on this forum not so long ago (fr

[Pw_forum] DFT+U AND GW

Dear All, I am definitely new in PWscf so maybe my question could seem strange. I want to calculate ZnO bandgap. Now, DFT gives a starting bad description of the 3d orbitals of Zn. At least a DFT+U calculation seems to be mandatory in order to align these 3d orbitals to the exper

[Pw_forum] DFT+U: input for resp_mat.f90

Masoud Aryanpour wrote: > Dear PW forum, > > I am following the presentations and exercises of Summer School in Santa > Barbara for the calculation of parameter U. > For the NiO example, all the calculations for the linear response of the > system were finished normally. > > Next step: ./grep

[Pw_forum] DFT+U: input for resp_mat.f90

dear Masoud, let me just add a brief explanation of the input below. > >> Thanks in advance, >> Masoud Aryanpour >> >> Department of Geosciences >> Penn State University >> >> >> === resp_mat.in >> &input_mat >>ntyp = 2 # of atomic types of which you

[Pw_forum] DFT+U: input for resp_mat.f90

Dear PW forum, I am following the presentations and exercises of Summer School in Santa Barbara for the calculation of parameter U. For the NiO example, all the calculations for the linear response of the system were finished normally. Next step: ./grepalfa_nio_r16 extracts and stores occupatio