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

[Lukas Razinkovas]

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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