I wish to add a further question to exx developers. Is it
possible/complicated to implement a restart possibility from a
calculation with ecutfock=A as a starting guess (for potential and
wfc) of a calculation, having same ecutwfc and ecutrho, same k-points
and with ecutfock=B>A?
Thanks to all
Giuseppe
Giuseppe Mattioli <[email protected]> ha scritto:
>> However, as I understand they are a bit outdated?
>
> Well, not at all IMHO. In the "roaring twenties" of GGA, US PPs
> guaranteed a significant speed up of calculations, but the density
> cutoff was almost the same of NC. VASP steered towards PAW some
> years ago, and all the EXX machinery has been built to be
> PAW-compliant. But there is nothing "outdated" in norm-conserving,
> and the density cutoff may be the actual bottleneck of EXX
> calculations. The ecutfock variable is a very clever tunable
> parameter in this regard. You can verify that if ecutwfc is well
> converged, then ecutfock=ecutwfc is a sensible choice for *very
> fast* geometry optimizations, and ecutfock=1.5~2*ecutwfc is a
> sensible choice for properties calculation. ONCV pseudopotentials
> are not that "hard" (80 Ry should be a sensible ecutwfc for carbon),
> give them a try.
>
> HTH
> Giuseppe
>
>> Few additional questions if You don't mind:
>> - Should I expect constrained orbital calculations (delta SCF) work well
>> with hybrids?
>
> If you are calculating ionization energies and/or electron
> affinities no. Total energies for charged and neutral supercells are
> not additive because of PBC.
>
>> - Any suggestions for hybrid parallelisation? We have shared memory 36
core
>> mashine with hyperthreading (72 threads).
>> System size is 200-500 carbon atoms + defect.
>
> I'm not an expert of k-points parallelization with hybrids. If your
> system is large (and your system seems to be quite large) and you
> use gamma-only sampling, then you can perform a preliminary test
> (e.g. a sinle point calculation of a relevant system) with band
> parallelization. You may also test the new implementation of SCDM
> localization
>
> Experimental version of SCDM localization with k-points, activated like
for
> k=0 by specifying in &system namelist a value > 0 for "localization_thr".
>
> HTH
> Giuseppe
>
> Lukas Razinkovas <[email protected]> ha scritto:
>
>> 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 However, as I understand they are a bit outdated?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
>>>
>
>
>
> 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
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
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https://lists.quantum-espresso.org/mailman/listinfo/users
