<div dir="ltr">Thank You, Giuseppe<br><div><br></div><div>> 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.<span class="gmail-im" style="color:rgb(80,0,80)"><br></span></div><div><br></div><div>We are working with localized states of defect electrons. </div><div>So i think it should be possible to excite single Kohn--Sham orbital.</div><div><br></div><div>> You may also test the new implementation of SCDM localization<br></div><div><br></div><div>I still don't know what it is. Gonna do some reading...</div><div><br></div><div><br></div><div>Lukas</div><div><br></div><div><br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Apr 10, 2019 at 3:19 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>
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 However, as I understand they are a bit outdated?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 But there is nothing "outdated" in norm-conserving, 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 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 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 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 the<br>
>>>> "errore" routine, but the routine is called because forces with USPP 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) 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 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>
>>>>> <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>
>>>> --<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>
>>> <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>
> 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>
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<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>
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