<div dir="ltr">Thank You, Paolo and Giusepe<div><br></div><div>It is really awesome to get response from You :). I will try norm conserving pseudopotentials.</div><div>However, as I understand they are a bit outdated?</div><div><br></div><div>Few additional questions if You don't mind:</div><div>- Should I expect constrained orbital calculations (delta SCF) work well with hybrids?</div><div>- Any suggestions for hybrid parallelisation? We have shared memory 36 core mashine with hyperthreading (72 threads).</div><div> System size is 200-500 carbon atoms + defect.</div><div><br></div><div>Thanks for Your time,</div><div>Lukas</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 1:26 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>
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 <<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 Unknown<br>
>> libpthread-2.17.s 00007F9B508AF5D0 Unknown Unknown 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 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 Unknown<br>
>> forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
>> Image PC Routine Line<br>
>> Source<br>
>> pw.x 0000000000D0C1D3 Unknown Unknown Unknown<br>
>> libpthread-2.17.s 00007F08180CB5D0 Unknown Unknown 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 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 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>
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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>
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</blockquote></div>