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

Giuseppe Mattioli giuseppe.mattioli at ism.cnr.it
Wed Apr 10 14:19:05 CEST 2019


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 <giuseppe.mattioli at ism.cnr.it> 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 However, as I understand they are a bit outdated?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 But there is nothing "outdated" in norm-conserving,  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 <lukas.razinkovas at ftmc.lt> 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 <
>> giuseppe.mattioli at ism.cnr.it> 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 <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
>>> 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: <giuseppe.mattioli at ism.cnr.it>
>>>
>>> _______________________________________________
>>> users mailing list
>>> users at lists.quantum-espresso.org
>>> 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: <giuseppe.mattioli at ism.cnr.it>
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> 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: <giuseppe.mattioli at ism.cnr.it>



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