<div dir="ltr">Dear Giuseppe,<div><br></div><div>Thanks for recommendations. I know Chris G. Van de Walle and his papers.</div><div>We are collaborating on some projects. For my current project i need vibrational</div><div>structure and relaxation energies of excited state defect system. I don't think that there</div><div>are other approaches suitable for me besides constrained orbital model.</div><div><br></div><div>Lukas</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Apr 11, 2019 at 3:16 PM Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br>
Sorry, too short answer before<br>
<br>
Transition levels can be compared with several kinds of <br>
opto-electronic spectroscipy (XPS, absorption, luminescence, ...). <br>
They can be considered as a sort of "less than first order" MBPT <br>
calculations, which use total energies of neutral and charged species <br>
to describe optoelectronic processes and defect concentrations at <br>
thermal equilibrium (see Van de Walle's review). Hybrid functionals <br>
are suitable for this purpose. You must be only careful to correctly <br>
estimate (there are several ways) the realignment of the valence band <br>
maximum (or whatever potential reference you use) between neutral and <br>
charged supercells.<br>
<br>
HTH<br>
Giuseppe<br>
<br>
Lukas Razinkovas <<a href="mailto:lukas.razinkovas@ftmc.lt" target="_blank">lukas.razinkovas@ftmc.lt</a>> ha scritto:<br>
<br>
> Thank You, Giuseppe<br>
><br>
>> If you are calculating ionization energies and/or electron affinities<br>
>> no. Total energies for charged and neutral supercells are not additive<br>
>> because of PBC.<br>
><br>
> We are working with localized states of defect electrons.<br>
> So i think it should be possible to excite single Kohn--Sham orbital.<br>
><br>
>> You may also test the new implementation of SCDM localization<br>
><br>
> I still don't know what it is. Gonna do some reading...<br>
><br>
><br>
> Lukas<br>
><br>
><br>
><br>
><br>
> On Wed, Apr 10, 2019 at 3:19 PM Giuseppe Mattioli <<br>
> <a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>> wrote:<br>
><br>
>><br>
>> I wish to add a further question to exx developers. Is it<br>
>> possible/complicated to implement a restart possibility from a<br>
>> calculation with ecutfock=A as a starting guess (for potential and<br>
>> wfc) of a calculation, having same ecutwfc and ecutrho, same k-points<br>
>> and with ecutfock=B>A?<br>
>> Thanks to all<br>
>> Giuseppe<br>
>><br>
>> Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>> ha scritto:<br>
>><br>
>> >> However, as I understand they are a bit outdated?<br>
>> ><br>
>> > Well, not at all IMHO. In the "roaring twenties" of GGA, US PPs<br>
>> > guaranteed a significant speed up of calculations, but the density<br>
>> > cutoff was almost the same of NC. VASP steered towards PAW some<br>
>> > years ago, and all the EXX machinery has been built to be<br>
>> > PAW-compliant. But there is nothing "outdated" in norm-conserving,<br>
>> > and the density cutoff may be the actual bottleneck of EXX<br>
>> > calculations. The ecutfock variable is a very clever tunable<br>
>> > parameter in this regard. You can verify that if ecutwfc is well<br>
>> > converged, then ecutfock=ecutwfc is a sensible choice for *very<br>
>> > fast* geometry optimizations, and ecutfock=1.5~2*ecutwfc is a<br>
>> > sensible choice for properties calculation. ONCV pseudopotentials<br>
>> > are not that "hard" (80 Ry should be a sensible ecutwfc for carbon),<br>
>> > give them a try.<br>
>> ><br>
>> > HTH<br>
>> > Giuseppe<br>
>> ><br>
>> >> Few additional questions if You don't mind:<br>
>> >> - Should I expect constrained orbital calculations (delta SCF) work well<br>
>> >> with hybrids?<br>
>> ><br>
>> > If you are calculating ionization energies and/or electron<br>
>> > affinities no. Total energies for charged and neutral supercells are<br>
>> > not additive because of PBC.<br>
>> ><br>
>> >> - Any suggestions for hybrid parallelisation? We have shared memory 36<br>
>> core<br>
>> >> mashine with hyperthreading (72 threads).<br>
>> >> System size is 200-500 carbon atoms + defect.<br>
>> ><br>
>> > I'm not an expert of k-points parallelization with hybrids. If your<br>
>> > system is large (and your system seems to be quite large) and you<br>
>> > use gamma-only sampling, then you can perform a preliminary test<br>
>> > (e.g. a sinle point calculation of a relevant system) with band<br>
>> > parallelization. You may also test the new implementation of SCDM<br>
>> > localization<br>
>> ><br>
>> > Experimental version of SCDM localization with k-points, activated like<br>
>> for<br>
>> > k=0 by specifying in &system namelist a value > 0 for "localization_thr".<br>
>> ><br>
>> > HTH<br>
>> > Giuseppe<br>
>> ><br>
>> > Lukas Razinkovas <<a href="mailto:lukas.razinkovas@ftmc.lt" target="_blank">lukas.razinkovas@ftmc.lt</a>> ha scritto:<br>
>> ><br>
>> >> Thank You, Paolo and Giusepe<br>
>> >><br>
>> >> It is really awesome to get response from You :). I will try norm<br>
>> >> conserving pseudopotentials.<br>
>> >> However, as I understand they are a bit outdated?<br>
>> >><br>
>> >> Few additional questions if You don't mind:<br>
>> >> - Should I expect constrained orbital calculations (delta SCF) work well<br>
>> >> with hybrids?<br>
>> >> - Any suggestions for hybrid parallelisation? We have shared memory 36<br>
>> core<br>
>> >> mashine with hyperthreading (72 threads).<br>
>> >> System size is 200-500 carbon atoms + defect.<br>
>> >><br>
>> >> Thanks for Your time,<br>
>> >> Lukas<br>
>> >><br>
>> >><br>
>> >><br>
>> >> On Wed, Apr 10, 2019 at 1:26 PM Giuseppe Mattioli <<br>
>> >> <a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>> wrote:<br>
>> >><br>
>> >>><br>
>> >>> That is: you should use NC pseudopotentials! EXX works very well if<br>
>> >>> you learn a couple of further tricks (ecutfock, adaptive_thr).<br>
>> >>> HTH<br>
>> >>> Giuseppe<br>
>> >>><br>
>> >>> Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>> ha scritto:<br>
>> >>><br>
>> >>>> The crash is due to a stupid error (a missing argument) in a call to<br>
>> the<br>
>> >>>> "errore" routine, but the routine is called because forces with USPP<br>
>> and<br>
>> >>>> PAW are not currently implemented with hybrid functionals<br>
>> >>>><br>
>> >>>> Paolo<br>
>> >>>><br>
>> >>>><br>
>> >>>> On Wed, Apr 10, 2019 at 11:53 AM Lukas Razinkovas <<br>
>> >>> <a href="mailto:lukas.razinkovas@ftmc.lt" target="_blank">lukas.razinkovas@ftmc.lt</a>><br>
>> >>>> wrote:<br>
>> >>>><br>
>> >>>>> Dear QE users and developers,<br>
>> >>>>><br>
>> >>>>> I have read about Adaptively Compressed Exchange Operator (ACE)<br>
>> approach<br>
>> >>>>> to hybrid<br>
>> >>>>> functionals and that it is implemented in PWSCF code. This motivates<br>
>> >>>>> transition from VASP<br>
>> >>>>> to QE code for our research calculations. We are working with crystal<br>
>> >>>>> defects and are interested in modeling excited states.<br>
>> >>>>><br>
>> >>>>> However it seems that only "scf" calculations are possible. Is it<br>
>> right?<br>
>> >>>>> I have tried "vc-relax" and "relax" calculations and it failed.<br>
>> >>>>><br>
>> >>>>> *Input file:*<br>
>> >>>>><br>
>> >>>>> &CONTROL<br>
>> >>>>> calculation = 'vc-relax' ,<br>
>> >>>>> restart_mode = 'from_scratch' ,<br>
>> >>>>> outdir = 'tmp' ,<br>
>> >>>>> pseudo_dir = '../../psps/' ,<br>
>> >>>>> prefix = 'diamond' ,<br>
>> >>>>> verbosity = 'high'<br>
>> >>>>> /<br>
>> >>>>> &SYSTEM<br>
>> >>>>> ibrav = 1,<br>
>> >>>>> celldm(1) = 6.755024314,<br>
>> >>>>> nat = 8,<br>
>> >>>>> ntyp = 1,<br>
>> >>>>> ecutwfc = 45 ,<br>
>> >>>>> ecutrho = 350 ,<br>
>> >>>>> input_dft = HSE06,<br>
>> >>>>> nqx1 = 4, nqx2 = 4, nqx3 = 4<br>
>> >>>>> /<br>
>> >>>>> &ELECTRONS<br>
>> >>>>> diagonalization = 'david' ,<br>
>> >>>>> /<br>
>> >>>>> &IONS<br>
>> >>>>> /<br>
>> >>>>> &CELL<br>
>> >>>>> /<br>
>> >>>>> ATOMIC_SPECIES<br>
>> >>>>> C 12.01070 C.pbe-n-kjpaw_psl.1.0.0.UPF<br>
>> >>>>> ATOMIC_POSITIONS alat<br>
>> >>>>> C 0.000000000 0.000000000 0.000000000<br>
>> >>>>> C 0.500000000 0.500000000 0.000000000<br>
>> >>>>> C 0.000000000 0.500000000 0.500000000<br>
>> >>>>> C 0.500000000 0.000000000 0.500000000<br>
>> >>>>> C 0.250000000 0.250000000 0.250000000<br>
>> >>>>> C 0.750000000 0.750000000 0.250000000<br>
>> >>>>> C 0.750000000 0.250000000 0.750000000<br>
>> >>>>> C 0.250000000 0.750000000 0.750000000<br>
>> >>>>> K_POINTS automatic<br>
>> >>>>> 4 4 4 0 0 0<br>
>> >>>>><br>
>> >>>>><br>
>> >>>>> *gives error:*<br>
>> >>>>><br>
>> >>>>> forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
>> >>>>> Image PC Routine Line<br>
>> >>>>> Source<br>
>> >>>>> pw.x 0000000000D0C1D3 Unknown Unknown<br>
>> >>> Unknown<br>
>> >>>>> libpthread-2.17.s 00007F9B508AF5D0 Unknown Unknown<br>
>> >>> Unknown<br>
>> >>>>> pw.x 0000000000B9ED47 errore_ 10<br>
>> >>>>> error_handler.f90<br>
>> >>>>> pw.x 00000000005A8E2F setup_ 137<br>
>> >>>>> setup.f90<br>
>> >>>>> pw.x 0000000000579E23 run_pwscf_ 99<br>
>> >>>>> run_pwscf.f90<br>
>> >>>>> pw.x 000000000040AA85 MAIN__ 98<br>
>> >>>>> pwscf.f90<br>
>> >>>>> pw.x 000000000040A8E2 Unknown Unknown<br>
>> >>> Unknown<br>
>> >>>>> <a href="http://libc-2.17.so" rel="noreferrer" target="_blank">libc-2.17.so</a> 00007F9B501F33D5 __libc_start_main Unknown<br>
>> >>>>> Unknown<br>
>> >>>>> pw.x 000000000040A7E9 Unknown Unknown<br>
>> >>> Unknown<br>
>> >>>>> forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
>> >>>>> Image PC Routine Line<br>
>> >>>>> Source<br>
>> >>>>> pw.x 0000000000D0C1D3 Unknown Unknown<br>
>> >>> Unknown<br>
>> >>>>> libpthread-2.17.s 00007F08180CB5D0 Unknown Unknown<br>
>> >>> Unknown<br>
>> >>>>> pw.x 0000000000B9ED47 errore_ 10<br>
>> >>>>> error_handler.f90<br>
>> >>>>> pw.x 00000000005A8E2F setup_ 137<br>
>> >>>>> setup.f90<br>
>> >>>>> pw.x 0000000000579E23 run_pwscf_ 99<br>
>> >>>>> run_pwscf.f90<br>
>> >>>>> pw.x 000000000040AA85 MAIN__ 98<br>
>> >>>>> pwscf.f90<br>
>> >>>>> pw.x 000000000040A8E2 Unknown Unknown<br>
>> >>> Unknown<br>
>> >>>>> <a href="http://libc-2.17.so" rel="noreferrer" target="_blank">libc-2.17.so</a> 00007F0817A0F3D5 __libc_start_main Unknown<br>
>> >>>>> Unknown<br>
>> >>>>> pw.x 000000000040A7E9 Unknown Unknown<br>
>> >>> Unknown<br>
>> >>>>><br>
>> >>>>> What are the main reasons for this error/behavior? Is it possible to<br>
>> >>>>> enable this functionality?<br>
>> >>>>><br>
>> >>>>> Another side question is: is is possible to use constrained orbital<br>
>> >>>>> calculations (delta SCF) with hybrids?<br>
>> >>>>><br>
>> >>>>><br>
>> >>>>> Lukas<br>
>> >>>>> _______________________________________________<br>
>> >>>>> users mailing list<br>
>> >>>>> <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
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>> >>>><br>
>> >>>><br>
>> >>>><br>
>> >>>> --<br>
>> >>>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
>> >>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
>> >>>> Phone +39-0432-558216, fax +39-0432-558222<br>
>> >>><br>
>> >>><br>
>> >>><br>
>> >>> GIUSEPPE MATTIOLI<br>
>> >>> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
>> >>> Via Salaria Km 29,300 - C.P. 10<br>
>> >>> I-00015 - Monterotondo Scalo (RM)<br>
>> >>> Mob (*preferred*) +39 373 7305625<br>
>> >>> Tel + 39 06 90672342 - Fax +39 06 90672316<br>
>> >>> E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
>> >>><br>
>> >>> _______________________________________________<br>
>> >>> users mailing list<br>
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>> >>><br>
>> ><br>
>> ><br>
>> ><br>
>> > GIUSEPPE MATTIOLI<br>
>> > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
>> > Via Salaria Km 29,300 - C.P. 10<br>
>> > I-00015 - Monterotondo Scalo (RM)<br>
>> > Mob (*preferred*) +39 373 7305625<br>
>> > Tel + 39 06 90672342 - Fax +39 06 90672316<br>
>> > E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
>> ><br>
>> > _______________________________________________<br>
>> > users mailing list<br>
>> > <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
>> > <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
>><br>
>><br>
>><br>
>> GIUSEPPE MATTIOLI<br>
>> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
>> Via Salaria Km 29,300 - C.P. 10<br>
>> I-00015 - Monterotondo Scalo (RM)<br>
>> Mob (*preferred*) +39 373 7305625<br>
>> Tel + 39 06 90672342 - Fax +39 06 90672316<br>
>> E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
>><br>
>> _______________________________________________<br>
>> users mailing list<br>
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>><br>
<br>
<br>
<br>
GIUSEPPE MATTIOLI<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
Via Salaria Km 29,300 - C.P. 10<br>
I-00015 - Monterotondo Scalo (RM)<br>
Mob (*preferred*) +39 373 7305625<br>
Tel + 39 06 90672342 - Fax +39 06 90672316<br>
E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
<br>
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</blockquote></div>