[Pw_forum] HYBRID XC not allowed in non-scf calculations
Dear Eduardo, ecut_ws is a real space cutoff on the wigner Seitz cell for coulomb. We (Giovanni Bussi Amdrea Ferretti and myself) have developped this for SaX (GW calculations and BSE). The issue was that for strongly anysotropic cells the coulomb potential is not behaving any more as the FFT of 1/q**2 cloes to q=0. Usual techniques like Baldereschi-massidda and others "correct " only q=0, and this is not enough. So the ecut_ws is a cutoff that says to the code since how big q+G it has to correct coulomb: the more anysotropic the more you have to have big this ecut_ws, but it will take more time. The method is similar to Martyna-Tuckermans one withe the difference that we just cutoff the fock operator (this is alsways valid as the overlaps goe to 0 when r-r' -> infinity). If you are interested I have a presentation, and we can discuss these questions by skype. Unfortunatelly, we did nerver write the corresponding paper (always to much work to do). But it is planned to do it one day. hope this can help cheers Layla 2012/10/29 Eduardo Ariel Menendez Proupin > Hi Layla and everybody, > > Let us forget the nscf calculation for the moment, as my scf calculation > was probably not fine. > I have a strongly anisotropic unit cell, and large enough not to dare to > attempt to build a quasi-cubi one, that would have about 360 atoms. For > anysotropic cell, INPUT_PW instructs to use > > exxdiv_treatment = 'vcut_ws', > for this to work one must use > x_gamma_extrapolation = .false., (b.t.w., it > is not mentioned at INPUT_PW.txt ) > then I have to set the value > ecutvcut = X , ! which is 0.7 Ry in the Si > example. > so, what is the method followed by using vcut_ws , and how to set > ecutvcut ? Are low or high values of ecutwfc more or less accurate or more > or less expensive? Is it the method given by Sorouri, Folkes and Hine in > JCP124, 064105 (2006)? > > Thanks > -- > > > Eduardo Menendez Proupin > Departamento de Qu?mica Fisica Aplicada > Facultad de Ciencias > Universidad Aut?noma de Madrid > 28049 Madrid, Spain > Phone: +34 91 497 6706 > > On leave from: Departamento de Fisica, Facultad de Ciencias, Universidad > de Chile URL: http://fisica.ciencias.uchile.cl/~emenendez > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121029/dc45d3b8/attachment.html
[Pw_forum] HYBRID XC not allowed in non-scf calculations
Hi Layla and everybody, Let us forget the nscf calculation for the moment, as my scf calculation was probably not fine. I have a strongly anisotropic unit cell, and large enough not to dare to attempt to build a quasi-cubi one, that would have about 360 atoms. For anysotropic cell, INPUT_PW instructs to use exxdiv_treatment = 'vcut_ws', for this to work one must use x_gamma_extrapolation = .false., (b.t.w., it is not mentioned at INPUT_PW.txt ) then I have to set the value ecutvcut = X , ! which is 0.7 Ry in the Si example. so, what is the method followed by using vcut_ws , and how to set ecutvcut ? Are low or high values of ecutwfc more or less accurate or more or less expensive? Is it the method given by Sorouri, Folkes and Hine in JCP124, 064105 (2006)? Thanks -- Eduardo Menendez Proupin Departamento de Qu?mica Fisica Aplicada Facultad de Ciencias Universidad Aut?noma de Madrid 28049 Madrid, Spain Phone: +34 91 497 6706 On leave from: Departamento de Fisica, Facultad de Ciencias, Universidad de Chile URL: http://fisica.ciencias.uchile.cl/~emenendez -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121029/26b781c0/attachment.html
[Pw_forum] PBE-US-pseudopotential
PS librarie last version can be already found in the pp table webpage. cheers Layla 2012/10/29 Prasenjit Ghosh > You cn refer to the pseudopotential library (you need to download it > separately from the download page) where you will find one. > > However, make sure that you test it before using. > > Prasenjit > > On 29 October 2012 10:44, Paresh Chandra Rout iiserb.ac.in>wrote: > >> Dear all, >>I am working on BiFeO3 compound.I am searching for a PBE >> ultrasoft pseudopotential for Bi .can anybody suggest me a PBE -US >> pseudopotential for Bismuth. >> >> Thank you >> paresh chandra rout >> iiserb >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > PRASENJIT GHOSH, > IISER Pune, > First floor, Central Tower, Sai Trinity Building > Garware Circle, Sutarwadi, Pashan > Pune, Maharashtra 411021, India > > Phone: +91 (20) 2590 8203 > Fax: +91 (20) 2589 9790 > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121029/1d5d1843/attachment.html
[Pw_forum] PBE-US-pseudopotential
You cn refer to the pseudopotential library (you need to download it separately from the download page) where you will find one. However, make sure that you test it before using. Prasenjit On 29 October 2012 10:44, Paresh Chandra Rout wrote: > Dear all, >I am working on BiFeO3 compound.I am searching for a PBE > ultrasoft pseudopotential for Bi .can anybody suggest me a PBE -US > pseudopotential for Bismuth. > > Thank you > paresh chandra rout > iiserb > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- PRASENJIT GHOSH, IISER Pune, First floor, Central Tower, Sai Trinity Building Garware Circle, Sutarwadi, Pashan Pune, Maharashtra 411021, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121029/d7aec2e3/attachment.html
[Pw_forum] PBE-US-pseudopotential
Dear all, I am working on BiFeO3 compound.I am searching for a PBE ultrasoft pseudopotential for Bi .can anybody suggest me a PBE -US pseudopotential for Bismuth. Thank you paresh chandra rout iiserb -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121029/a45276a5/attachment.html
[Pw_forum] PBE-US-pseudopotential
an almost complete set of US and PAW PseudoPotentials can be obtained from the pslibrary project under the qe-forge site http://www.qe-forge.org/gf/project/pslibrary/ pseudopotentials generated form those inputs are also available from the THEOS website (Theory and Simulation of Materials @EPFL, Switzerland ) http://theossrv1.epfl.ch/index.php?n=Main.Links stefano On 10/29/2012 06:14 AM, Paresh Chandra Rout wrote: > Dear all, > I am working on BiFeO3 compound.I am searching for a PBE > ultrasoft pseudopotential for Bi .can anybody suggest me a PBE -US > pseudopotential for Bismuth. > > Thank you > paresh chandra rout > iiserb > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121029/285be551/attachment.html
[Pw_forum] Transmission
Dear Amir, please take a minute to read the posting rules here: http://www.quantum-espresso.org/?page_id=26#1.0 > How "Pwcond" calculating transmission electron in isolate?!! > Well, you should first clarify what is "electron transmission in isolate". It doesn't make any sense to me. Could you point us to some reference of the related theory/method? Regards, GS > Thanks a lot > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121029/a163c7b7/attachment.html
[Pw_forum] error: On entry to DGEMM parameter number 13 had an illegal value in 'vc-cp' run
Dear Filippo, thanks for your reply.
Actually i am using the serial basis calculation and no MPI processor is
there.
i am using Intel core 2 duo (3 GB ram, 320 HD) with ubuntu-12.04 and the
espresso version is 5.0.1 with single system.
On Mon, Oct 29, 2012 at 2:51 AM, Filippo Spiga wrote:
> Dear Bramha,
>
> can you tell us how did you run the calculation? Serial or parallel? With
> or without OpenMP? How many MPI processes? How many OpenMP threads?
>
> Cheers,
> Filippo
>
> On Oct 28, 2012, at 5:35 PM, Bramha Pandey
> wrote:
>
> Dear All,
> I was running a 'vc-cp' calculation and got the following error:::
>
> >>> ** On entry to DGEMM parameter number 13 had an illegal value <<<<
>
> for your kind attention, i am giving my input for 'vc-cp' run.
>
> calculation='vc-cp',
> restart_mode='reset_counters',
> nstep=100, iprint=50, isave=100,
> dt=8.0,
> ndr=92, ndw=93, >>>>>>>>>>>>>>>>>>>>>>>> ndr=92 is the previous
> relax temp output by cp code sucessfully.
> tprnfor=.true.,tabps=.true.,
> pseudo_dir='./pseudo/',
> outdir='./temp/',
> /
>
> ibrav= 0, nat= 8, ntyp= 3,
> ecutwfc = 60,
> lda_plus_u = .true., Hubbard_U(2) = 0.92616, Hubbard_U(3) = 3.020318,
> nr1b=16, nr2b=16, nr3b=16,
>
> /
>
> electron_dynamics='verlet', ortho_max=30,
> emass=700., emass_cutoff=3.,
> /
>
> ion_dynamics='verlet', ion_temperature='nose',
> tempw=300, fnosep=6.,
> ion_radius(1)=1.0, ion_radius(2)=1.0,
> /
>
> CELL_PARAMETERS='from_input' ,
> cell_dynamics='pr', cell_temperature='nose',
> temph=300., fnoseh=8.6071, press=1.0,
> /
> _AI
> pvar=.true., P_in=0, P_fin=200,
> /
>
> ATOMIC_SPECIES
> In 114.82 In.pz-bhs.UPF
> Ga 69.723 Ga.pz-bhs.UPF
> As 74.922 As.pz-bhs.UPF
> ATOMIC_POSITIONS crystal
> Ga 0.00 0.00 0.00
> Ga 0.5 00.5
> Ga 00.5 0.5
> Ga 0.5 0.5 0
> As 0.25 0.25 0.25
> As 0.75 0.25 0.75
> As 0.25 0.75 0.75
> As 0.75 0.75 0.25
> CELL_PARAMETERS {bohr}
> 10.48 0.000 0.
> 0.000 10.48 0.
> 0.000 0.000 10.48
>
> Any comments are appreciable .
> --
> Thanks and Regards
> Bramha Prasad Pandey
> Indian School of Mines(ISM)
> Dhanbad, INDIA.
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
> Mr. Filippo SPIGA, M.Sc.
> http://filippospiga.me ~ skype: filippo.spiga
>
> ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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