[QE-users] "vc-relax" and "relax" with hybrids
Lukas Razinkovas
lukas.razinkovas at ftmc.lt
Wed Apr 10 12:48:57 CEST 2019
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However, as I understand they are a bit outdated?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 <
giuseppe.mattioli at ism.cnr.it> 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 <p.giannozzi at gmail.com> 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 <
> lukas.razinkovas at ftmc.lt>
> > 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
> >> users at lists.quantum-espresso.org
> >> 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: <giuseppe.mattioli at ism.cnr.it>
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
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