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However, as I understand they are a bit outdated?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 But there is nothing "outdated" in norm-conserving,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However, as I understand they are a bit outdated?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
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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
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
[email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
