I still don't understand why the script run_lapw does not find the ibz and
fbz files. Maybe not related to this, what are you specifying for the
SCRATCH directory? With hybrid functionals it is mandatory to use ./
(the directory of the calculation) for SCRATCH because of the files
case.vectorhf(_old).
It is difficult to say for the computation time, but it will certainely
be (too?) huge for a self-consistent calculation. The problem with
Hartree-Fock is that it consists of two loops over orbitals which makes
the calculations very expensive for plane-wave type basis sets.
Nevertheless, you have to consider a few points:
-Do the calculation with only one k-point. Maybe the accuracy is enough,
in particular if your system is non-metallic.
-Use the onsite-hybrid functionals (as cheap as LDA/GGA) if your system
contains strongly localized d- or f-electrons.
-Use a proper .machines file. It is useless to have more lines in
.machines than the number of k-points in the IBZ. For one k-point
calculation this should be only one line (specifying the list of 96
processors for the MPI). More details in the UG.
-If you are interested only in the electronic structure, then you
should consider the diagonal approximation (-diaghf), see the UG,
which consists of only one (and faster) iteration.
F. Tran
On Tue, 3 Mar 2015, Paul Fons wrote:
Hi I did run init_hf_lapw and I saw no sign of errors upon running it, however,
I ran it from the web interface the first time. I just
restarted the calculation using bash and have confirmed the ibz and fbz files
exist.The reason that I am interested in hybrid mode is that
I actually have 96 processors available with infiniband interconnects. Is a 96
atom system too expensive to run with PBE0 even with 96
cores? How much time should I expect such a calculation to take?
Paul Fons
On Mar 3, 2015, at 4:56 PM, t...@theochem.tuwien.ac.at wrote:
Hi,
init_hf_lapw executes run_kgenhf_lapw which creates the files
case.klist_ibz, case.klist_fbz, case.kgen_ibz and case.kgen_fbz.
So, I don't understand why they are not present in your directory.
Are you sure that init_hf_lapw ran without problems?
Beside this, I really think that you should forget about running hybrid
functionals for 96 atoms, in particular with this small number of
processors (unless you are willing to wait until retirement).
Depending on the system/properties that you are considering,
the use of a GGA functional maybe give results which are fairly reliable.
F. Tran
On Tue, 3 Mar 2015, Paul Fons wrote:
Hi All,
I am trying to calculate the density of states of a small cluster of 96
atoms. I am using the hybrid mpi/k-point
mode. The
calculation ran to completion without problems for PBE. My .machines
file is listed below. As the cluster is amorphous
and
roughly cubic in shape, I used a 2x2x2 MP mesh. I then attempted to use
the PBE0 hybrid functional. After using the
init_hf_lapw script, I started the SCF loop. The calculation ran for
several hours and then stopped. I have attached
the STDOUT
output below. I am using intel ifort (15) as well as the intel mpi
environment. I do have a scratch directory set up
on this
same node.
These calculations were run on a single 24 core machine. I have five of
these machines connected by Infiband and would
like to
scale up the calculation to use several nodes if I can find and solve the
hybrid problem as I am aware of the cost of
the PBE0
calculations.
Any advice?
Best wishes,
Paul Fons
.machines
lapw0:localhost:24
1:localhost:2
1:localhost:2
1:localhost:2
1:localhost:2
1:localhost:2
1:localhost:2
1:localhost:2
1:localhost:2
1:localhost:2
1:localhost:2
1:localhost:2
1:localhost:2
granularity:1
extrafine:1
STDOUT
LAPW0 END
LAPW0 END
cp: cannot stat `aCGT.kgen_fbz': No such file or directory
cp: cannot stat `aCGT.klist_fbz': No such file or directory
LAPW1 END
mv: cannot stat `aCGT.vector': No such file or directory
cp: cannot stat `aCGT.kgen_ibz': No such file or directory
cp: cannot stat `aCGT.klist_ibz': No such file or directory
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
cp: cannot stat `aCGT.kgen_fbz': No such file or directory
cp: cannot stat `aCGT.klist_fbz': No such file or directory
mv: cannot stat `aCGT.vectorhf_old': No such file or directory
forrtl: severe (24): end-of-file during read, unit 1001, file
/usr/local/share/wien2k/Fons/aCGT/031
Image PC Routine Line
Source
lapw2c 0000000000648027 Unknown Unknown
Unknown
lapw2c 0000000000669FF3 Unknown Unknown
Unknown
lapw2c 0000000000482FEE outp_ 180 outp.f
lapw2c 00000000004701EC l2main_ 2125
l2main_tmp_.F
lapw2c 000000000047CEA5 MAIN__ 607
lapw2_tmp_.F
lapw2c 000000000040407E Unknown Unknown
Unknown
libc.so.6 000000343F61ED5D Unknown Unknown
Unknown
lapw2c 0000000000403F89 Unknown Unknown
Unknown
> stop error
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Dr. Paul FonsSenior Research Scientist
Functional Nano-phase-change Research Team
Nanoelectronics Research Institute
National Institute for Advanced Industrial Science & TechnologyMETI
AIST Central 4, Higashi 1-1-1Tsukuba, Ibaraki JAPAN 305-8568
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email: paul-f...@aist.go.jp
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