[QE-users] "vc-relax" and "relax" with hybrids
Lukas Razinkovas
lukas.razinkovas at ftmc.lt
Thu Apr 11 14:51:17 CEST 2019
Dear Giuseppe,
Thanks for recommendations. I know Chris G. Van de Walle and his papers.
We are collaborating on some projects. For my current project i need
vibrational
structure and relaxation energies of excited state defect system. I don't
think that there
are other approaches suitable for me besides constrained orbital model.
Lukas
On Thu, Apr 11, 2019 at 3:16 PM Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:
>
> Sorry, too short answer before
>
> Transition levels can be compared with several kinds of
> opto-electronic spectroscipy (XPS, absorption, luminescence, ...).
> They can be considered as a sort of "less than first order" MBPT
> calculations, which use total energies of neutral and charged species
> to describe optoelectronic processes and defect concentrations at
> thermal equilibrium (see Van de Walle's review). Hybrid functionals
> are suitable for this purpose. You must be only careful to correctly
> estimate (there are several ways) the realignment of the valence band
> maximum (or whatever potential reference you use) between neutral and
> charged supercells.
>
> HTH
> Giuseppe
>
> Lukas Razinkovas <lukas.razinkovas at ftmc.lt> ha scritto:
>
> > Thank You, Giuseppe
> >
> >> If you are calculating ionization energies and/or electron affinities
> >> no. Total energies for charged and neutral supercells are not additive
> >> because of PBC.
> >
> > We are working with localized states of defect electrons.
> > So i think it should be possible to excite single Kohn--Sham orbital.
> >
> >> You may also test the new implementation of SCDM localization
> >
> > I still don't know what it is. Gonna do some reading...
> >
> >
> > Lukas
> >
> >
> >
> >
> > On Wed, Apr 10, 2019 at 3:19 PM Giuseppe Mattioli <
> > giuseppe.mattioli at ism.cnr.it> wrote:
> >
> >>
> >> I wish to add a further question to exx developers. Is it
> >> possible/complicated to implement a restart possibility from a
> >> calculation with ecutfock=A as a starting guess (for potential and
> >> wfc) of a calculation, having same ecutwfc and ecutrho, same k-points
> >> and with ecutfock=B>A?
> >> Thanks to all
> >> Giuseppe
> >>
> >> Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it> ha scritto:
> >>
> >> >> However, as I understand they are a bit outdated?
> >> >
> >> > Well, not at all IMHO. In the "roaring twenties" of GGA, US PPs
> >> > guaranteed a significant speed up of calculations, but the density
> >> > cutoff was almost the same of NC. VASP steered towards PAW some
> >> > years ago, and all the EXX machinery has been built to be
> >> > PAW-compliant. But there is nothing "outdated" in norm-conserving,
> >> > and the density cutoff may be the actual bottleneck of EXX
> >> > calculations. The ecutfock variable is a very clever tunable
> >> > parameter in this regard. You can verify that if ecutwfc is well
> >> > converged, then ecutfock=ecutwfc is a sensible choice for *very
> >> > fast* geometry optimizations, and ecutfock=1.5~2*ecutwfc is a
> >> > sensible choice for properties calculation. ONCV pseudopotentials
> >> > are not that "hard" (80 Ry should be a sensible ecutwfc for carbon),
> >> > give them a try.
> >> >
> >> > HTH
> >> > Giuseppe
> >> >
> >> >> Few additional questions if You don't mind:
> >> >> - Should I expect constrained orbital calculations (delta SCF) work
> well
> >> >> with hybrids?
> >> >
> >> > If you are calculating ionization energies and/or electron
> >> > affinities no. Total energies for charged and neutral supercells are
> >> > not additive because of PBC.
> >> >
> >> >> - Any suggestions for hybrid parallelisation? We have shared memory
> 36
> >> core
> >> >> mashine with hyperthreading (72 threads).
> >> >> System size is 200-500 carbon atoms + defect.
> >> >
> >> > I'm not an expert of k-points parallelization with hybrids. If your
> >> > system is large (and your system seems to be quite large) and you
> >> > use gamma-only sampling, then you can perform a preliminary test
> >> > (e.g. a sinle point calculation of a relevant system) with band
> >> > parallelization. You may also test the new implementation of SCDM
> >> > localization
> >> >
> >> > Experimental version of SCDM localization with k-points, activated
> like
> >> for
> >> > k=0 by specifying in &system namelist a value > 0 for
> "localization_thr".
> >> >
> >> > HTH
> >> > Giuseppe
> >> >
> >> > Lukas Razinkovas <lukas.razinkovas at ftmc.lt> ha scritto:
> >> >
> >> >> Thank You, Paolo and Giusepe
> >> >>
> >> >> It is really awesome to get response from You :). I will try norm
> >> >> conserving pseudopotentials.
> >> >> However, as I understand they are a bit outdated?
> >> >>
> >> >> Few additional questions if You don't mind:
> >> >> - Should I expect constrained orbital calculations (delta SCF) work
> well
> >> >> with hybrids?
> >> >> - Any suggestions for hybrid parallelisation? We have shared memory
> 36
> >> core
> >> >> mashine with hyperthreading (72 threads).
> >> >> System size is 200-500 carbon atoms + defect.
> >> >>
> >> >> Thanks for Your time,
> >> >> Lukas
> >> >>
> >> >>
> >> >>
> >> >> On Wed, Apr 10, 2019 at 1:26 PM Giuseppe Mattioli <
> >> >> giuseppe.mattioli at ism.cnr.it> wrote:
> >> >>
> >> >>>
> >> >>> That is: you should use NC pseudopotentials! EXX works very well if
> >> >>> you learn a couple of further tricks (ecutfock, adaptive_thr).
> >> >>> HTH
> >> >>> Giuseppe
> >> >>>
> >> >>> Paolo Giannozzi <p.giannozzi at gmail.com> ha scritto:
> >> >>>
> >> >>>> The crash is due to a stupid error (a missing argument) in a call
> to
> >> the
> >> >>>> "errore" routine, but the routine is called because forces with
> USPP
> >> and
> >> >>>> PAW are not currently implemented with hybrid functionals
> >> >>>>
> >> >>>> Paolo
> >> >>>>
> >> >>>>
> >> >>>> On Wed, Apr 10, 2019 at 11:53 AM Lukas Razinkovas <
> >> >>> lukas.razinkovas at ftmc.lt>
> >> >>>> wrote:
> >> >>>>
> >> >>>>> Dear QE users and developers,
> >> >>>>>
> >> >>>>> I have read about Adaptively Compressed Exchange Operator (ACE)
> >> approach
> >> >>>>> to hybrid
> >> >>>>> functionals and that it is implemented in PWSCF code. This
> motivates
> >> >>>>> transition from VASP
> >> >>>>> to QE code for our research calculations. We are working with
> crystal
> >> >>>>> defects and are interested in modeling excited states.
> >> >>>>>
> >> >>>>> However it seems that only "scf" calculations are possible. Is it
> >> right?
> >> >>>>> I have tried "vc-relax" and "relax" calculations and it failed.
> >> >>>>>
> >> >>>>> *Input file:*
> >> >>>>>
> >> >>>>> &CONTROL
> >> >>>>> calculation = 'vc-relax' ,
> >> >>>>> restart_mode = 'from_scratch' ,
> >> >>>>> outdir = 'tmp' ,
> >> >>>>> pseudo_dir = '../../psps/' ,
> >> >>>>> prefix = 'diamond' ,
> >> >>>>> verbosity = 'high'
> >> >>>>> /
> >> >>>>> &SYSTEM
> >> >>>>> ibrav = 1,
> >> >>>>> celldm(1) = 6.755024314,
> >> >>>>> nat = 8,
> >> >>>>> ntyp = 1,
> >> >>>>> ecutwfc = 45 ,
> >> >>>>> ecutrho = 350 ,
> >> >>>>> input_dft = HSE06,
> >> >>>>> nqx1 = 4, nqx2 = 4, nqx3 = 4
> >> >>>>> /
> >> >>>>> &ELECTRONS
> >> >>>>> diagonalization = 'david' ,
> >> >>>>> /
> >> >>>>> &IONS
> >> >>>>> /
> >> >>>>> &CELL
> >> >>>>> /
> >> >>>>> ATOMIC_SPECIES
> >> >>>>> C 12.01070 C.pbe-n-kjpaw_psl.1.0.0.UPF
> >> >>>>> ATOMIC_POSITIONS alat
> >> >>>>> C 0.000000000 0.000000000 0.000000000
> >> >>>>> C 0.500000000 0.500000000 0.000000000
> >> >>>>> C 0.000000000 0.500000000 0.500000000
> >> >>>>> C 0.500000000 0.000000000 0.500000000
> >> >>>>> C 0.250000000 0.250000000 0.250000000
> >> >>>>> C 0.750000000 0.750000000 0.250000000
> >> >>>>> C 0.750000000 0.250000000 0.750000000
> >> >>>>> C 0.250000000 0.750000000 0.750000000
> >> >>>>> K_POINTS automatic
> >> >>>>> 4 4 4 0 0 0
> >> >>>>>
> >> >>>>>
> >> >>>>> *gives error:*
> >> >>>>>
> >> >>>>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> >> >>>>> Image PC Routine Line
> >> >>>>> Source
> >> >>>>> pw.x 0000000000D0C1D3 Unknown Unknown
> >> >>> Unknown
> >> >>>>> libpthread-2.17.s 00007F9B508AF5D0 Unknown Unknown
> >> >>> Unknown
> >> >>>>> pw.x 0000000000B9ED47 errore_ 10
> >> >>>>> error_handler.f90
> >> >>>>> pw.x 00000000005A8E2F setup_ 137
> >> >>>>> setup.f90
> >> >>>>> pw.x 0000000000579E23 run_pwscf_ 99
> >> >>>>> run_pwscf.f90
> >> >>>>> pw.x 000000000040AA85 MAIN__ 98
> >> >>>>> pwscf.f90
> >> >>>>> pw.x 000000000040A8E2 Unknown Unknown
> >> >>> Unknown
> >> >>>>> libc-2.17.so 00007F9B501F33D5 __libc_start_main
> Unknown
> >> >>>>> Unknown
> >> >>>>> pw.x 000000000040A7E9 Unknown Unknown
> >> >>> Unknown
> >> >>>>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> >> >>>>> Image PC Routine Line
> >> >>>>> Source
> >> >>>>> pw.x 0000000000D0C1D3 Unknown Unknown
> >> >>> Unknown
> >> >>>>> libpthread-2.17.s 00007F08180CB5D0 Unknown Unknown
> >> >>> Unknown
> >> >>>>> pw.x 0000000000B9ED47 errore_ 10
> >> >>>>> error_handler.f90
> >> >>>>> pw.x 00000000005A8E2F setup_ 137
> >> >>>>> setup.f90
> >> >>>>> pw.x 0000000000579E23 run_pwscf_ 99
> >> >>>>> run_pwscf.f90
> >> >>>>> pw.x 000000000040AA85 MAIN__ 98
> >> >>>>> pwscf.f90
> >> >>>>> pw.x 000000000040A8E2 Unknown Unknown
> >> >>> Unknown
> >> >>>>> libc-2.17.so 00007F0817A0F3D5 __libc_start_main
> Unknown
> >> >>>>> Unknown
> >> >>>>> pw.x 000000000040A7E9 Unknown Unknown
> >> >>> Unknown
> >> >>>>>
> >> >>>>> What are the main reasons for this error/behavior? Is it possible
> to
> >> >>>>> enable this functionality?
> >> >>>>>
> >> >>>>> Another side question is: is is possible to use constrained
> orbital
> >> >>>>> calculations (delta SCF) with hybrids?
> >> >>>>>
> >> >>>>>
> >> >>>>> Lukas
> >> >>>>> _______________________________________________
> >> >>>>> users mailing list
> >> >>>>> users at lists.quantum-espresso.org
> >> >>>>> https://lists.quantum-espresso.org/mailman/listinfo/users
> >> >>>>
> >> >>>>
> >> >>>>
> >> >>>> --
> >> >>>> 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
> >> >>>
> >> >>>
> >> >>>
> >> >>> 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: <giuseppe.mattioli at ism.cnr.it>
> >> >>>
> >> >>> _______________________________________________
> >> >>> users mailing list
> >> >>> users at lists.quantum-espresso.org
> >> >>> https://lists.quantum-espresso.org/mailman/listinfo/users
> >> >>>
> >> >
> >> >
> >> >
> >> > 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: <giuseppe.mattioli at ism.cnr.it>
> >> >
> >> > _______________________________________________
> >> > users mailing list
> >> > users at lists.quantum-espresso.org
> >> > https://lists.quantum-espresso.org/mailman/listinfo/users
> >>
> >>
> >>
> >> 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: <giuseppe.mattioli at ism.cnr.it>
> >>
> >> _______________________________________________
> >> users mailing list
> >> users at lists.quantum-espresso.org
> >> https://lists.quantum-espresso.org/mailman/listinfo/users
> >>
>
>
>
> 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: <giuseppe.mattioli at ism.cnr.it>
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
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