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

[Giuseppe Mattioli]

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
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Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>