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 However, as I understand they are a bit outdated?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 >
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