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 < [email protected]> 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 <[email protected]> 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 However, as I understand they are a bit outdated?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 But there is nothing "outdated" in norm-conserving, 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 <[email protected]> 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 < > >> [email protected]> 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 <[email protected]> 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 < > >>> [email protected]> > >>>> 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 > >>>>> [email protected] > >>>>> 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: <[email protected]> > >>> > >>> _______________________________________________ > >>> users mailing list > >>> [email protected] > >>> 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: <[email protected]> > > > > _______________________________________________ > > users mailing list > > [email protected] > > 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: <[email protected]> > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users >
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