[Pw_forum] GaAs: band gap with HSE is too large
Jerónimo Peralta
jeronimop02 at gmail.com
Sat Jun 7 14:11:04 CEST 2014
Dear Andrea,
Thanks for your help!
I've tried with a 4x4x4 k-point mesh and nqx1=nqx2=nqx3=4 and the gap gives
OK. I'll test convergence wrt nqx's too. Cheers
Jeronimo.
2014-06-07 7:00 GMT-03:00 <pw_forum-request at pwscf.org>:
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> Today's Topics:
>
> 1. Re: QE v5.1 problem with projwfc.x when using rVV10
> functional (Paolo Giannozzi)
> 2. regarding iotk error (kulwinder kaur)
> 3. Mos2 spin orbital coupling (pourya)
> 4. Re: Problem in VC-relaxation with fixed atomic positions
> (Marcos Ver?ssimo Alves)
> 5. GaAs: band gap with HSE is too large (Jer?nimo Peralta)
> 6. Re: QE v5.1 problem with projwfc.x when using rVV10
> functional (Jin Chang)
> 7. DFT+U: different oxidation states on the same element (charge
> ordering) (Mauro Sgroi)
> 8. Re: GaAs: band gap with HSE is too large (Andrea Ferretti)
> 9. Re: DFT+U: different oxidation states on the same element
> (charge ordering) (Matteo Cococcioni)
> 10. Re: Mos2 spin orbital coupling (Pang Rui)
> 11. Re: QE v5.1 problem with projwfc.x when using rVV10
> functional (Paolo Giannozzi)
> 12. Re: regarding iotk error (Paolo Giannozzi)
> 13. Finite Difference in PHonon (weeliat)
> 14. Questions about qe-gpu (Lijuan He)
> 15. Re: Mos2 spin orbital coupling (Pourya Ayria)
> 16. Re: Mos2 spin orbital coupling (ashkan shekaari)
> 17. help (deepika tripathi)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 6 Jun 2014 12:53:18 +0200
> From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
> Subject: Re: [Pw_forum] QE v5.1 problem with projwfc.x when using
> rVV10 functional
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <1402051998.12702.29.camel at fe12lx.fisica.uniud.it>
> Content-Type: text/plain; charset="UTF-8"
>
> On Thu, 2014-06-05 at 21:15 -0400, Jin Chang wrote:
>
> > projwfc.x does not run and says that the vdW_kernel_table
> > cannot be found, which makes me a bit puzzled because as far
> > as I know rVV10 functional needs only rVV10_kernel_table
>
> the error message is not accurate, I just fixed it. Apart from
> this minor problem, I am afraid that Lorenzo is right: the logic
> is that postprocessing codes read pseudopotentials from the data
> directory "outdir", not from "pseudo_dir". The reason is that in
> principle, one should be able to transfer data files to another
> machine and to read and process them there. Unfortunately the
> kernel table needed fornonlocal functionals, which is stored in
> "pseudo_dir", is not copied in the data directory. Ideas needed.
>
> P.
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
> ------------------------------
>
> Message: 2
> Date: Fri, 6 Jun 2014 16:41:43 +0530
> From: kulwinder kaur <kulwindercmp at gmail.com>
> Subject: [Pw_forum] regarding iotk error
> To: pw_forum at pwscf.org
> Message-ID:
> <
> CAK4gmLFh5vq6-F6xM4Pc-ni1kXNDSpiMhDxPH9hkDk-NRc2ukQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> hello QE user
> my calculation are running on cluster. the 'scf' calculation have done
> correctly. but when i submit 'nscf' job. the following error occur
>
> FROM IOTK LIBRARY, VERSION 1.2.0
> # UNRECOVERABLE ERROR (ierr=1)
> # ERROR IN: iotk_scan_end (iotk_scan.f90:241)
> # CVS Revision: 1.23
> # foundl
> # ERROR IN: iotk_close_read (iotk_files.f90:746)
> # CVS Revision: 1.20
> please tell me where are problem?
>
>
> --
> Regards
> Kulwinder Kaur
> Research scholar (CSIR)
> Physics Department
> Panjab University Chandigarh.
> India
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> ------------------------------
>
> Message: 3
> Date: Fri, 06 Jun 2014 20:17:55 +0900
> From: pourya <pourya at flex.phys.tohoku.ac.jp>
> Subject: [Pw_forum] Mos2 spin orbital coupling
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <5391A363.6020208 at flex.phys.tohoku.ac.jp>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
> Dear all
> Hi,
> I calculate spin orbital coupling for Mos2 but I do not know why the
> band dispersion is completely similar to non spin orbital coupling bands
> structure.
> I will deeply appreciate you to give me some points to understand where
> my misunderstanding is.
>
> Thanks in advance,
>
> Pourya
> PhD student of Tohoku University
>
> &control
> calculation = 'bands'
> prefix='mos2',
> tstress = .true.
> tprnfor = .true.
> pseudo_dir = './pseudo',
> outdir='./'
> wf_collect = .true.
> /
> &system
> ibrav = 4,
> celldm(1) = 5.9735,
> celldm(3) = 5,
> nat = 3,
> ntyp = 2,
> nbnd =50,
> ecutwfc = 50.0,
> ecutrho = 250.0,
> occupations = 'smearing'
> smearing = 'm-v'
> degauss = 0.02
> lspinorb = .true.
> noncolin = .true.
> /
> &electrons
> mixing_beta = 0.7
> conv_thr = 1.0d-8
> /
> &ions
> /
> ATOMIC_SPECIES
> Mo 42.0 Mo.pbe-spn-rrkjus_psl.0.2.UPF
> S 16.0 S.pbe-n-rrkjus_psl.0.1.UPF
> ATOMIC_POSITIONS {alat}
> Mo 0.00 0.00 0.00
> S 0.00 0.577350269 0.5019
> S 0.00 0.577350269 -0.5019
> K_POINTS {tpiba_b}
> 4
> 0.00000000 0.00000000 -0.5019 50
> 0.66666667 0.00000000 -0.5019 50
> 0.50000000 0.28867500 -0.5019 50
> 0.00000000 0.00000000 -0.5019 50
>
>
>
> ------------------------------
>
> Message: 4
> Date: Fri, 6 Jun 2014 10:06:04 -0300
> From: Marcos Ver?ssimo Alves <marcos.verissimo.alves at gmail.com>
> Subject: Re: [Pw_forum] Problem in VC-relaxation with fixed atomic
> positions
> To: "plug at infim.ro" <plug at infim.ro>, PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAOm7q=
> Atx1QCwREGjeZ0zSV1AUMN5HzJnyOEXAHzw2TXNP8GCw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Thanks, Nucu. That might be the reason. I suppose that, if I want to have
> fixed cartesian coordinates, I'd have to dig into the code. i wonder if the
> developers could give me a hint of where to change the code. It would, in
> principle, be a simple matter: change the coordinates so that the cartesian
> ones would remain the same, but would there be any caveats to that in the
> context of variable-cell calculations?
>
> Best regards,
>
> Marcos
>
> On Friday, June 6, 2014, N. Plugaru <plug at infim.ro> wrote:
>
> > Dear Marcos
> >
> > Please, see this link, it is explanatory for vc-relax :
> >
> > http://qe-forge.org/pipermail/pw_forum/2014-March/103393.html
> >
> > Best regards,
> > Nucu
> >
> > On Fri, June 6, 2014 7:21 am, Marcos Ver??ssimo Alves wrote:
> > > Thanks, Arles, but I opened the relaxation on xcrysden and on the first
> > > step the cell was hexagonal.
> > >
> > > Best,
> > >
> > > Marcos
> > >
> > > On Thursday, June 5, 2014, Arles V. Gil Rebaza <arvifis at gmail.com
> > <javascript:;>> wrote:
> > >
> > >> Dear Marcos, please review your CELL_PARAMETERS tag..!! I thing that
> > >> there
> > >> are some mistakes... you are using a square 2D lattice and not a
> > >> hexagonal
> > >> one.
> > >>
> > >> Best
> > >>
> > >> PhD. Arles V. Gil Rebaza
> > >> Instituto de F??sica La Plata
> > >> La Plata - Argentina
> > >>
> > >>
> > >> 2014-06-05 21:40 GMT-03:00 Marcos Ver??ssimo Alves <
> > >> marcos.verissimo.alves at gmail.com <javascript:;>
> > >> <javascript:_e(%7B%7D,'cvml','marcos.verissimo.alves at gmail.com
> > <javascript:;>');>>:
> > >>
> > >>> Hi all,
> > >>>
> > >>> I am trying to perform a cell optimization for graphene in which I
> > >>> would
> > >>> like to fix the atomic positions so as to have arbitrary bond
> lengths,
> > >>> and
> > >>> see what happens to the in-plane cell vectors. Thus I would like to
> > >>> keep
> > >>> the atomic positions fixed and let the in-plane cell vectors change.
> > >>>
> > >>> I am using vc-relax with cell_dofree="2dxy" and I am (theoretically)
> > >>> fixing atomic positions (specified in Angstrom) with "0 0 0" after
> the
> > >>> cartesian coordinates. The problem is, the coordinates do not remain
> > >>> fixed
> > >>> during the cell optimization:
> > >>>
> > >>> ATOMIC_POSITIONS (angstrom)
> > >>> C 0.000000000 0.000000000 7.000000000 0 0 0
> > >>> C 1.508583432 0.000000000 7.000000000 0 0 0
> > >>> --
> > >>> ATOMIC_POSITIONS (angstrom)
> > >>> C 0.000000000 0.000000000 7.000000000 0 0 0
> > >>> C 1.553137965 0.000000000 7.000000000 0 0 0
> > >>> --
> > >>> ATOMIC_POSITIONS (angstrom)
> > >>> C 0.000000000 0.000000000 7.000000000 0 0 0
> > >>> C 1.583982256 0.000000000 7.000000000 0 0 0
> > >>> --
> > >>> ATOMIC_POSITIONS (angstrom)
> > >>> C 0.000000000 0.000000000 7.000000000 0 0 0
> > >>> C 1.592677072 0.000000000 7.000000000 0 0 0
> > >>> --
> > >>> ATOMIC_POSITIONS (angstrom)
> > >>> C 0.000000000 0.000000000 7.000000000 0 0 0
> > >>> C 1.597484048 0.000000000 7.000000000 0 0 0
> > >>> --
> > >>> ATOMIC_POSITIONS (angstrom)
> > >>> C 0.000000000 0.000000000 7.000000000 0 0 0
> > >>> C 1.599092143 0.000000000 7.000000000 0 0 0
> > >>> --
> > >>> ATOMIC_POSITIONS (angstrom)
> > >>> C 0.000000000 0.000000000 7.000000000 0 0 0
> > >>> C 1.598936919 0.000000000 7.000000000 0 0 0
> > >>> --
> > >>> ATOMIC_POSITIONS (angstrom)
> > >>> C 0.000000000 0.000000000 7.000000000 0 0 0
> > >>> C 1.598936919 0.000000000 7.000000000 0 0 0
> > >>>
> > >>> My input is as follows:
> > >>>
> > >>> &control
> > >>> calculation='vc-relax'
> > >>> restart_mode='from_scratch',
> > >>> prefix='graphene',
> > >>> pseudo_dir = '/home/mverissi/pseudos_espresso',
> > >>> outdir='./'
> > >>> /
> > >>> &system
> > >>> ibrav=0,
> > >>> celldm(1)=4.073139044,
> > >>> nat=2,
> > >>> ntyp=1,
> > >>> nspin = 1,
> > >>> ecutwfc = 28.0,
> > >>> ecutrho = 252.0,
> > >>> occupations='smearing',
> > >>> smearing='methfessel-paxton',
> > >>> degauss=0.001,
> > >>> nbnd=10,
> > >>> /
> > >>> &electrons
> > >>> conv_thr = 1.0e-9,
> > >>> mixing_beta = 0.7
> > >>> /
> > >>> &ions
> > >>> ion_dynamics='bfgs'
> > >>> /
> > >>> &cell
> > >>> cell_dynamics = 'bfgs',
> > >>> cell_dofree = '2Dxy',
> > >>> /
> > >>> ATOMIC_SPECIES
> > >>> C 12.0107 C.pbe-rrkjus.UPF
> > >>> ATOMIC_POSITIONS {angstrom}
> > >>> C 0.0 >>> Pw_forum at pwscf.org <javascript:;>
> > <javascript:_e(%7B%7D,'cvml','Pw_forum at pwscf.org <javascript:;>');>
> > >>> http://pwscf.org/mailman/listinfo/pw_forum
> > >>>
> > >>
> > >>
> > >>
> > >> --
> > >> ###---------> Arles V. <---------###
> > >>
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org <javascript:;>
> > > http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org <javascript:;>
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
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> ------------------------------
>
> Message: 5
> Date: Fri, 6 Jun 2014 11:13:21 -0300
> From: Jer?nimo Peralta <jeronimop02 at gmail.com>
> Subject: [Pw_forum] GaAs: band gap with HSE is too large
> To: pw_forum at pwscf.org
> Message-ID:
> <CAJu+mGYjkh+VBqCMSh3fouYawJevkSgzE7S=
> bwaFzWwyBOq7Pw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear all,
>
> I'm using HSE to study bulk GaAs, but even with the parameters cited in the
> literature (number of k points, exx_fraction=0.35, lattice
> parameters=10.77, ecutwfc=50 Ry, etc) I'm not able to reproduce the
> bandgap. It should give ~1.43 eV.
>
> I'm getting a very large value ~ 3 eV. Even with smaller values of
> exx_fraction =0.15, the gap is still too large. I've tested different norm
> conserving PBE pseudopotentials, k point convergence (up to 8x8x8), energy
> cutoff convergence, but this discrepancy persists.
>
> I'm computing the DOS directly from a scf run, and it gives ok except for
> the value of gap. I would be very grateful if someone has any idea or
> information on this. Cheers,
>
> Jeronimo.
>
> -------------------------
>
> A typical input file is:
>
> &control
> calculation='scf',
> restart_mode='from_scratch',
> prefix='GaAsbulk'
> pseudo_dir = '/home/j/Pseudos-QE',
> outdir='./temp',
> disk_io='high'
> /
> &system
> ibrav=2,
> celldm(1)=10.77,
> nat=2,
> ntyp=2,
> ecutwfc=60.0d0,
> nspin=1,
> occupations='tetrahedra',
> input_dft='hse',
> exx_fraction=0.35
> /
>
> &electrons
> conv_thr=1d-8,
> mixing_beta=0.7,
> diagonalization='david'
> /
>
> ATOMIC_SPECIES
> Ga 69.723 Ga.pbe-hgh.UPF
> As 74.92160 As.pbe-hgh.UPF
>
> ATOMIC_POSITIONS alat
> Ga 0.0 0.0 0.0
> As 0.25 0.25 0.25
>
> K_POINTS automatic
> 5 5 5 0 0 0
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> ------------------------------
>
> Message: 6
> Date: Fri, 6 Jun 2014 10:19:05 -0400
> From: Jin Chang <jinhyun.chang at gmail.com>
> Subject: Re: [Pw_forum] QE v5.1 problem with projwfc.x when using
> rVV10 functional
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <43377607-0121-4544-82A7-BD83933174CD at gmail.com>
> Content-Type: text/plain; charset=us-ascii
>
> Thank you very much for your prompt answer. I checked my previous
> calculations using vdW-DF
> and found that the vdW_kernel_table was copied in the prefix.save folder,
> which didn't happen for
> rVV10 case.
>
> So I did copy the rVV10_kernel_table there (same folder where the copied
> UPF file resides) but
> received the same error message. I was not sure if it is looking for the
> vdW_kernel_table (I don't
> think it should) so I also placed the vdW_kernel_table but the error
> message didn't change. In the
> $prefix.save folder, I have rVV10_kernel_table, vdW_kernel_table,
> charge_density.dat, data-file.xml,
> charge_density.old.dat, and many K00## folders.
>
> Is there something that I am not doing right?
>
> Thank you again for your help and suggestions.
>
> All the best,
>
>
> Jin Chang, University of Toronto
>
>
>
>
>
>
>
>
>
>
>
> ------------------------------
>
> Message: 7
> Date: Fri, 6 Jun 2014 16:39:06 +0200
> From: Mauro Sgroi <maurofrancesco.sgroi at gmail.com>
> Subject: [Pw_forum] DFT+U: different oxidation states on the same
> element (charge ordering)
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <
> CAHW1DxLEebBWCP0AVw986ZFdESrH+91LPF5G3VdKLEfJbHuaiA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> 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 description of the material with the latter approach. In particular
> they found that is possible to describe the formation of two type of ion,
> Fe2+ and Fe3+, according to to the different position in the unit cell in
> the partially lithiated structures. With GGA all Fe ions have the same
> occupancies, regardless the position in the cell and the fact that they are
> more or less near a lithium ion.
> To obtain this result with DFT+U they had to force the breaking of the
> symmetry of the structure and, I imagine, they set the initial occupations
> in some way to force the desired electronic configuration.
>
> I'm trying to do the same, differentiating the Fe atoms, breaking the
> symmetry and using starting_ns_eigenvalue to force the initial occupations.
> My problem is that at the end of the calculation I got always the same
> occupations on the 4 Fe atoms in the structure (more or less, the
> difference could be 0.3 electrons).
>
> I'm using lda_plus_u_kind=0, but also using the other approach was not
> beneficial.
>
> My input file is below.
> Have you any suggestion?
>
> Thanks a lot in advance and best regards,
> Mauro Sgroi.
>
> &control
> calculation='scf',
> pseudo_dir = "/usr2/sgroi/DATABASE/ESPRESSO",
> prefix='lifepo4_scfU',
> outdir='/home/dati/espresso/temp',
> /
> &system
> ibrav=8, celldm(1)=19.748515, celldm(2)=0.586193, celldm(3)=0.441599,
> nat=27, ntyp=5, nosym=.true.
> ecutwfc=40, ecutrho=400, nbnd=130, occupations='fixed', nspin=2,
> tot_magnetization=17,
> lda_plus_u=.true., Hubbard_U(2)=4., Hubbard_U(3)=4.475,
> starting_ns_eigenvalue(5,2,2)=0,
> starting_ns_eigenvalue(4,2,2)=0,
> starting_ns_eigenvalue(3,2,2)=0,
> starting_ns_eigenvalue(2,2,2)=0,
> starting_ns_eigenvalue(1,2,2)=0,
> starting_ns_eigenvalue(5,2,3)=1,
> starting_ns_eigenvalue(4,2,3)=0,
> starting_ns_eigenvalue(3,2,3)=0,
> starting_ns_eigenvalue(2,2,3)=0,
> starting_ns_eigenvalue(1,2,3)=0
> /
> &electrons
> conv_thr=1.0d-8, electron_maxstep=100, mixing_beta=0.5
> /
>
> ATOMIC_SPECIES
> Li 6.941 Li.pbe-s-van_ak.UPF
> Fe1 55.847 Fe.pbe-sp-van_ak.UPF
> Fe2 55.847 Fe.pbe-sp-van_ak.UPF
> P 15.9994 P.pbe-van_ak.UPF
> O 30.9737 O.pbe-van_ak.UPF
>
> ATOMIC_POSITIONS {crystal}
> Fe1 0.281537138 0.250000000 0.981851206 1 0 1
> P 0.103893879 0.250000000 0.415586970 1 0 1
> O 0.119764467 0.250000000 0.744164738 1 0 1
> O 0.447356144 0.250000000 0.201257756 1 0 1
> O 0.187375840 0.060350405 0.283173864
> Li 0.500000000 0.000000000 0.500000000 0 0 0
> Fe2 0.211199573 0.750000000 0.474632077 1 0 1
> P 0.405092969 0.750000000 0.922566801 1 0 1
> O 0.401164833 0.750000000 0.251505445 1 0 1
> O 0.041727760 0.750000000 0.686207216 1 0 1
> O 0.336134397 0.956851552 0.790300073
> Li 0.000000000 0.500000000 0.000000000 0 0 0
> Fe2 0.719627852 0.750000000 0.020422522 1 0 1
> P 0.902369089 0.750000000 0.575773635 1 0 1
> O 0.896492242 0.750000000 0.246982466 1 0 1
> O 0.540334658 0.750000000 0.790913565 1 0 1
> O 0.840097513 0.539754373 0.720678002
> Li 0.500000000 0.500000000 0.500000000 0 0 0
> Fe2 0.786894270 0.250000000 0.525238732 1 0 1
> P 0.588956858 0.250000000 0.078832190 1 0 1
> O 0.587126133 0.250000000 0.749458661 1 0 1
> O 0.966454798 0.250000000 0.315230191 1 0 1
> O 0.654364669 0.453679217 0.216461848
> O 0.822813149 0.944845411 0.700568536
> O 0.653714964 0.047069624 0.216100948
> O 0.172021112 0.453011228 0.263457462
> O 0.335493673 0.543326856 0.788919121
>
> K_POINTS {automatic}
> 2 4 8 1 1 1
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> ------------------------------
>
> Message: 8
> Date: Fri, 6 Jun 2014 16:49:50 +0200 (CEST)
> From: Andrea Ferretti <andrea.ferretti at unimore.it>
> Subject: Re: [Pw_forum] GaAs: band gap with HSE is too large
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <alpine.DEB.2.00.1406061649120.11979 at potzie>
> Content-Type: text/plain; charset="utf-8"
>
>
>
> Hi Jeronimo,
>
> after a quick look it seems you are not defining the q grid (nqx1, nqx2,
> nqx3,
> SYSTEM namelist) used in the EXX calculation. Not sure it is still like
> that,
> but in the past the default value used to be just the gamma point (which
> may
> explain a very poor result for a bulk system like GaAs)
> instead, nqx's should be equal to the nk's used to generate the kpt mesh
> (you
> can try to use a smaller q grid, but carefully checking the convergence)
>
> BTW: as a second check, the parameter governing the range separation may
> also
> need to be controlled
>
> take care
> Andrea
>
>
>
>
> > Dear all,?
> > I'm using HSE to study bulk GaAs, but even with the parameters?cited in
> the
> > literature??(number of k points,
> > exx_fraction=0.35, lattice parameters=10.77, ecutwfc=50 Ry, etc) I'm not
> able
> > to reproduce the bandgap. It
> > should give ~1.43 eV. ?
> >
> > I'm getting a very large value ~ 3 eV. ?Even with smaller values of
> > exx_fraction =0.15, the gap is still too
> > large. I've tested different norm conserving PBE pseudopotentials, k
> point
> > convergence (up to 8x8x8), energy
> > cutoff convergence, but this discrepancy persists.?
> >
> > I'm computing the DOS directly from a scf run, and it gives ok except
> for the
> > value of gap. I would be very
> > grateful if someone has any idea or information on this. Cheers,?
> >
> > Jeronimo.
> >
> > -------------------------
> >
> > A typical input file is:
> >
> > ?&control
> > ? ? calculation='scf',
> > ? ? restart_mode='from_scratch',
> > ? ? prefix='GaAsbulk'
> > ? ? pseudo_dir = '/home/j/Pseudos-QE',
> > ? ? outdir='./temp',
> > ? ? disk_io='high'
> > ?/
> > ?&system
> > ? ? ibrav=2,
> > ? ? celldm(1)=10.77,
> > ? ? nat=2,
> > ? ? ntyp=2,
> > ? ? ecutwfc=60.0d0,
> > ? ? nspin=1,
> > ? ? occupations='tetrahedra',
> > ? ? input_dft='hse',
> > ? ? exx_fraction=0.35
> > ?/
> >
> > ? &electrons
> > ? ? conv_thr=1d-8,
> > ? ? mixing_beta=0.7,
> > ? ? diagonalization='david'
> > ?/
> >
> > ? ATOMIC_SPECIES
> > ? ?Ga ? 69.723 ? Ga.pbe-hgh.UPF
> > ? ?As ? 74.92160 As.pbe-hgh.UPF
> >
> > ? ATOMIC_POSITIONS ?alat
> > ? ? Ga 0.0 ? 0.0 ? 0.0
> > ? ? As 0.25 ?0.25 ?0.25
> >
> > ? K_POINTS ? automatic
> > ? ? ?5 5 5 0 0 0?
> >
> >
>
> --
> Andrea Ferretti
> S3 Center, Istituto Nanoscienze, CNR
> via Campi 213/A, 41125, Modena, Italy
> Tel: +39 059 2055322; Skype: andrea_ferretti
> URL: http://www.nano.cnr.it
>
> ------------------------------
>
> Message: 9
> Date: Fri, 6 Jun 2014 16:55:02 +0200
> From: Matteo Cococcioni <matteo at umn.edu>
> Subject: Re: [Pw_forum] DFT+U: different oxidation states on the same
> element (charge ordering)
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <
> CAMZASgGTiU6F4+cDqrcM5wvSSEd+HCxZTt0c8K+OawQBHyuAVw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> 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 <
> maurofrancesco.sgroi at gmail.com>
> wrote:
>
> > 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 description of the material with the latter approach. In
> particular
> > they found that is possible to describe the formation of two type of ion,
> > Fe2+ and Fe3+, according to to the different position in the unit cell in
> > the partially lithiated structures. With GGA all Fe ions have the same
> > occupancies, regardless the position in the cell and the fact that they
> are
> > more or less near a lithium ion.
> > To obtain this result with DFT+U they had to force the breaking of the
> > symmetry of the structure and, I imagine, they set the initial
> occupations
> > in some way to force the desired electronic configuration.
> >
> > I'm trying to do the same, differentiating the Fe atoms, breaking the
> > symmetry and using starting_ns_eigenvalue to force the initial
> occupations.
> > My problem is that at the end of the calculation I got always the same
> > occupations on the 4 Fe atoms in the structure (more or less, the
> > difference could be 0.3 electrons).
> >
> > I'm using lda_plus_u_kind=0, but also using the other approach was not
> > beneficial.
> >
> > My input file is below.
> > Have you any suggestion?
> >
> > Thanks a lot in advance and best regards,
> > Mauro Sgroi.
> >
> > &control
> > calculation='scf',
> > pseudo_dir = "/usr2/sgroi/DATABASE/ESPRESSO",
> > prefix='lifepo4_scfU',
> > outdir='/home/dati/espresso/temp',
> > /
> > &system
> > ibrav=8, celldm(1)=19.748515, celldm(2)=0.586193, celldm(3)=0.441599,
> > nat=27, ntyp=5, nosym=.true.
> > ecutwfc=40, ecutrho=400, nbnd=130, occupations='fixed', nspin=2,
> > tot_magnetization=17,
> > lda_plus_u=.true., Hubbard_U(2)=4., Hubbard_U(3)=4.475,
> > starting_ns_eigenvalue(5,2,2)=0,
> > starting_ns_eigenvalue(4,2,2)=0,
> > starting_ns_eigenvalue(3,2,2)=0,
> > starting_ns_eigenvalue(2,2,2)=0,
> > starting_ns_eigenvalue(1,2,2)=0,
> > starting_ns_eigenvalue(5,2,3)=1,
> > starting_ns_eigenvalue(4,2,3)=0,
> > starting_ns_eigenvalue(3,2,3)=0,
> > starting_ns_eigenvalue(2,2,3)=0,
> > starting_ns_eigenvalue(1,2,3)=0
> > /
> > &electrons
> > conv_thr=1.0d-8, electron_maxstep=100, mixing_beta=0.5
> > /
> >
> > ATOMIC_SPECIES
> > Li 6.941 Li.pbe-s-van_ak.UPF
> > Fe1 55.847 Fe.pbe-sp-van_ak.UPF
> > Fe2 55.847 Fe.pbe-sp-van_ak.UPF
> > P 15.9994 P.pbe-van_ak.UPF
> > O 30.9737 O.pbe-van_ak.UPF
> >
> > ATOMIC_POSITIONS {crystal}
> > Fe1 0.281537138 0.250000000 0.981851206 1 0 1
> > P 0.103893879 0.250000000 0.415586970 1 0 1
> > O 0.119764467 0.250000000 0.744164738 1 0 1
> > O 0.447356144 0.250000000 0.201257756 1 0 1
> > O 0.187375840 0.060350405 0.283173864
> > Li 0.500000000 0.000000000 0.500000000 0 0 0
> > Fe2 0.211199573 0.750000000 0.474632077 1 0 1
> > P 0.405092969 0.750000000 0.922566801 1 0 1
> > O 0.401164833 0.750000000 0.251505445 1 0 1
> > O 0.041727760 0.750000000 0.686207216 1 0 1
> > O 0.336134397 0.956851552 0.790300073
> > Li 0.000000000 0.500000000 0.000000000 0 0 0
> > Fe2 0.719627852 0.750000000 0.020422522 1 0 1
> > P 0.902369089 0.750000000 0.575773635 1 0 1
> > O 0.896492242 0.750000000 0.246982466 1 0 1
> > O 0.540334658 0.750000000 0.790913565 1 0 1
> > O 0.840097513 0.539754373 0.720678002
> > Li 0.500000000 0.500000000 0.500000000 0 0 0
> > Fe2 0.786894270 0.250000000 0.525238732 1 0 1
> > P 0.588956858 0.250000000 0.078832190 1 0 1
> > O 0.587126133 0.250000000 0.749458661 1 0 1
> > O 0.966454798 0.250000000 0.315230191 1 0 1
> > O 0.654364669 0.453679217 0.216461848
> > O 0.822813149 0.944845411 0.700568536
> > O 0.653714964 0.047069624 0.216100948
> > O 0.172021112 0.453011228 0.263457462
> > O 0.335493673 0.543326856 0.788919121
> >
> > K_POINTS {automatic}
> > 2 4 8 1 1 1
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> -------------- next part --------------
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> ------------------------------
>
> Message: 10
> Date: Fri, 06 Jun 2014 23:09:39 +0800
> From: Pang Rui <pang.r at sustc.edu.cn>
> Subject: Re: [Pw_forum] Mos2 spin orbital coupling
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <651055370bdf77597fed514bc17ce216 at 127.0.0.1>
> Content-Type: text/plain; charset=UTF-8
>
> Dear Pourya
> You should use full relativistic pesudopotential(files with .rel) for Mo.
> And I suggest you set a starting magnetization. In my experience the band
> gap usually gets reduced when SOI added.
> Best Wishes
> Pang Rui
> On Fri, 06 Jun 2014 20:17:55 +0900, pourya <pourya at flex.phys.tohoku.ac.jp>
> wrote:
> > Dear all
> > Hi,
> > I calculate spin orbital coupling for Mos2 but I do not know why the
> > band dispersion is completely similar to non spin orbital coupling bands
>
> > structure.
> > I will deeply appreciate you to give me some points to understand where
> > my misunderstanding is.
> >
> > Thanks in advance,
> >
> > Pourya
> > PhD student of Tohoku University
> >
> > &control
> > calculation = 'bands'
> > prefix='mos2',
> > tstress = .true.
> > tprnfor = .true.
> > pseudo_dir = './pseudo',
> > outdir='./'
> > wf_collect = .true.
> > /
> > &system
> > ibrav = 4,
> > celldm(1) = 5.9735,
> > celldm(3) = 5,
> > nat = 3,
> > ntyp = 2,
> > nbnd =50,
> > ecutwfc = 50.0,
> > ecutrho = 250.0,
> > occupations = 'smearing'
> > smearing = 'm-v'
> > degauss = 0.02
> > lspinorb = .true.
> > noncolin = .true.
> > /
> > &electrons
> > mixing_beta = 0.7
> > conv_thr = 1.0d-8
> > /
> > &ions
> > /
> > ATOMIC_SPECIES
> > Mo 42.0 Mo.pbe-spn-rrkjus_psl.0.2.UPF
> > S 16.0 S.pbe-n-rrkjus_psl.0.1.UPF
> > ATOMIC_POSITIONS {alat}
> > Mo 0.00 0.00 0.00
> > S 0.00 0.577350269 0.5019
> > S 0.00 0.577350269 -0.5019
> > K_POINTS {tpiba_b}
> > 4
> > 0.00000000 0.00000000 -0.5019 50
> > 0.66666667 0.00000000 -0.5019 50
> > 0.50000000 0.28867500 -0.5019 50
> > 0.00000000 0.00000000 -0.5019 50
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
> Department of Physics, South University of Science and Technology of China
>
>
> ------------------------------
>
> Message: 11
> Date: Fri, 6 Jun 2014 17:36:33 +0200
> From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
> Subject: Re: [Pw_forum] QE v5.1 problem with projwfc.x when using
> rVV10 functional
> To: PWSCF Forum <pw_forum at pwscf.org>
> Cc: Jin Chang <jinhyun.chang at gmail.com>
> Message-ID: <1402068993.30135.22.camel at fe12lx.fisica.uniud.it>
> Content-Type: text/plain; charset="UTF-8"
>
> There was actually a deeper problem (not affecting scf calculations,
> though). Try this:
> http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%
> 2F&view=rev&sortby=rev&sortdir=down&revision=11034
> in particular, the new file Modules/qexml.f90
>
> P.
> On Fri, 2014-06-06 at 10:19 -0400, Jin Chang wrote:
> > Thank you very much for your prompt answer. I checked my previous
> calculations using vdW-DF
> > and found that the vdW_kernel_table was copied in the prefix.save
> folder, which didn't happen for
> > rVV10 case.
> >
> > So I did copy the rVV10_kernel_table there (same folder where the copied
> UPF file resides) but
> > received the same error message. I was not sure if it is looking for the
> vdW_kernel_table (I don't
> > think it should) so I also placed the vdW_kernel_table but the error
> message didn't change. In the
> > $prefix.save folder, I have rVV10_kernel_table, vdW_kernel_table,
> charge_density.dat, data-file.xml,
> > charge_density.old.dat, and many K00## folders.
> >
> > Is there something that I am not doing right?
> >
> > Thank you again for your help and suggestions.
> >
> > All the best,
> >
> >
> > Jin Chang, University of Toronto
> >
> >
> >
> >
> >
> >
> >
> >
> >
> > _______________________________________________
> > 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
>
>
>
> ------------------------------
>
> Message: 12
> Date: Fri, 6 Jun 2014 17:40:29 +0200
> From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
> Subject: Re: [Pw_forum] regarding iotk error
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <1402069229.30135.25.camel at fe12lx.fisica.uniud.it>
> Content-Type: text/plain; charset="UTF-8"
>
> On Fri, 2014-06-06 at 16:41 +0530, kulwinder kaur wrote:
>
>
> > please tell me where are problem?
>
> most likely, in your compiler:
> http://www.quantum-espresso.org/faq/frequent-errors-during-execution/#5.3
>
> P.
>
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
> ------------------------------
>
> Message: 13
> Date: Fri, 6 Jun 2014 10:22:36 -0700 (PDT)
> From: weeliat <owl1sg at yahoo.com>
> Subject: [Pw_forum] Finite Difference in PHonon
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <1402075356.90800.YahooMailNeo at web162505.mail.bf1.yahoo.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Hi,
>
> I was trying out the example in the PHonon/FD directory of espresso-5.1.
> ?My espresso is installed from the svn source today.
>
> 1. ? I cannot find sufficient descriptions of the input variables for fd.x
> and fd_ifc.x. ?Are these descriptions available (like those for pw.x and
> ph.x)? ?The relevant f90 files do not describe on these variables either.
>
> 2. ?I encountered a problem in fd_ifc.x when running it in parallel. ?pw.x
> and fd.x ran fine in parallel. ?fd_ifc.x could run on a single processor
> but generated an "error# 1 reading namelist" when on multiple processors.
> ?I checked the fd_ifc.f90 file and found that some of the common
> parallelization commands used in QE are missing [ex. ? USE mp_world, ? ONLY
> : world_comm; ? CALL mp_bcast()]. ?Is fd_ifc.x to be run in parallel? ??
>
> Thanks,
>
> wee liat
> phD student
> Carnegie Mellon University
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> ------------------------------
>
> Message: 14
> Date: Fri, 6 Jun 2014 23:39:38 -0400
> From: Lijuan He <helijuan130 at gmail.com>
> Subject: [Pw_forum] Questions about qe-gpu
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CABCEQtLDdWVtypcpzsQnR1V3ae3MstMkYr1ksH=
> 48C2teAYKww at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear all,
>
> I am trying to run qe on GPU. I follow the step posted on
> https://github.com/fspiga/QE-GPU . However, when I try to run the command:
>
> $ ./configure --disable-parallel --enable-openmp \
> --enable-cuda --with-gpu-arch=sm_35 \
> --with-cuda-dir=<full-path-where-CUDA-is-installed> \
> --with-magma --with-phigemm
>
>
> it shows that the nvcc cannot be found. But I checked the file nvcc is
> there. Anyone met the same problem or know what could be the possible
> reason? Thanks a lot.
>
> Best,
>
> Lijuan He
>
> PHD Candidate in Georgia Tech
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> ------------------------------
>
> Message: 15
> Date: Sat, 7 Jun 2014 14:46:25 +0900
> From: "Pourya Ayria" <pourya at flex.phys.tohoku.ac.jp>
> Subject: Re: [Pw_forum] Mos2 spin orbital coupling
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Message-ID:
> <b95c1d64a64b35dffbdbb7c1fd439f05.squirrel at flex.phys.tohoku.ac.jp>
> Content-Type: text/plain;charset=iso-8859-1
>
> Dear Rui
>
> I appreciate you for your help. I will try it and I will tell you the
> result.
>
> Best Regard,
> Pourya
> > Dear Pourya
> > You should use full relativistic pesudopotential(files with .rel) for Mo.
> > And I suggest you set a starting magnetization. In my experience the band
> > gap usually gets reduced when SOI added.
> > Best Wishes
> > Pang Rui
> > On Fri, 06 Jun 2014 20:17:55 +0900, pourya <
> pourya at flex.phys.tohoku.ac.jp>
> > wrote:
> >> Dear all
> >> Hi,
> >> I calculate spin orbital coupling for Mos2 but I do not know why the
> >> band dispersion is completely similar to non spin orbital coupling bands
> >
> >> structure.
> >> I will deeply appreciate you to give me some points to understand where
> >> my misunderstanding is.
> >>
> >> Thanks in advance,
> >>
> >> Pourya
> >> PhD student of Tohoku University
> >>
> >> &control
> >> calculation = 'bands'
> >> prefix='mos2',
> >> tstress = .true.
> >> tprnfor = .true.
> >> pseudo_dir = './pseudo',
> >> outdir='./'
> >> wf_collect = .true.
> >> /
> >> &system
> >> ibrav = 4,
> >> celldm(1) = 5.9735,
> >> celldm(3) = 5,
> >> nat = 3,
> >> ntyp = 2,
> >> nbnd =50,
> >> ecutwfc = 50.0,
> >> ecutrho = 250.0,
> >> occupations = 'smearing'
> >> smearing = 'm-v'
> >> degauss = 0.02
> >> lspinorb = .true.
> >> noncolin = .true.
> >> /
> >> &electrons
> >> mixing_beta = 0.7
> >> conv_thr = 1.0d-8
> >> /
> >> &ions
> >> /
> >> ATOMIC_SPECIES
> >> Mo 42.0 Mo.pbe-spn-rrkjus_psl.0.2.UPF
> >> S 16.0 S.pbe-n-rrkjus_psl.0.1.UPF
> >> ATOMIC_POSITIONS {alat}
> >> Mo 0.00 0.00 0.00
> >> S 0.00 0.577350269 0.5019
> >> S 0.00 0.577350269 -0.5019
> >> K_POINTS {tpiba_b}
> >> 4
> >> 0.00000000 0.00000000 -0.5019 50
> >> 0.66666667 0.00000000 -0.5019 50
> >> 0.50000000 0.28867500 -0.5019 50
> >> 0.00000000 0.00000000 -0.5019 50
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >
> > --
> > Department of Physics, South University of Science and Technology of
> China
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
>
>
>
> ------------------------------
>
> Message: 16
> Date: Sat, 7 Jun 2014 13:24:19 +0430
> From: ashkan shekaari <shekaari at gmail.com>
> Subject: Re: [Pw_forum] Mos2 spin orbital coupling
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAGchC0u9EF90r1vVBZa9xPnGKieckY-vKPbLCCOJ=
> keyoUctsQ at mail.gmail.com>
> Content-Type: text/plain; charset=ISO-8859-1
>
> salam
>
> baba shebhe potansieleto nesbiati begir unaii ke .rel daran vase Mo
> aghaye doctor .
>
> yadi az ma nemikoni .
>
> az mos2 bekesh birun ma darim rush kaar mikonim :-)
>
> --
> Best wishes
> Ashkan Shekaari
>
>
> ------------------------------
>
> Message: 17
> Date: Sat, 7 Jun 2014 14:58:41 +0530
> From: deepika tripathi <deepika.tripathi05 at gmail.com>
> Subject: [Pw_forum] help
> To: pw_forum at pwscf.org
> Message-ID:
> <
> CAOsd2Z5GEwVhMXEwW7yHqOMbNu+GL6eUMZApjEjRZ7Dt40re0A at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hello to all
> I am very new to espresso and just started my work on silicate glass, i
> want to simulate the process of glass formation to understand inherent
> structural change during heating and cooling, but i am not knowing how to
> prepare the inputs for above said problem, however i have gone through
> example 3 in PW for md, but i did not get
> the things,
>
> If any one from the forum has done the same please then please help or
> provide me worked out inputs.
>
> Thanks in advance
>
> regards
>
> Deepika
>
> Deepika Tripathi
> Department of Physics
> Mumbai University
> Mumbai
> India
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> ------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
> End of Pw_forum Digest, Vol 83, Issue 7
> ***************************************
>
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