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 < [email protected]> 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 <[email protected]> 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 < > > [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 However, as I understand they are a bit outdated?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 > >> > > > > 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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