[QE-users] "vc-relax" and "relax" with hybrids
Lukas Razinkovas
lukas.razinkovas at ftmc.lt
Thu Apr 11 13:04:05 CEST 2019
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 However, as I understand they are a bit outdated?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 But there is nothing "outdated" in norm-conserving,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
>
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