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
