[QE-users] "vc-relax" and "relax" with hybrids

[Paolo Giannozzi]

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
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-- 
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
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