Dear Gavin,
Thank you so much for the explanation. The issue is resolved.
Please why do you used z=1 for the atom 1 position, while in the attached file
it is z=0?
Thank you once again
Best regards
Lawal
On Wednesday, May 2, 2018, 8:49:58 AM GMT+8, Gavin Abo
wrote:
This message
Changing "#if defined (INTEL_VML)" to "#if defined
(INTEL_VML_HAMILT)" in SRC_lapw1/hamilt.F
really improved Hamilt but seems like DIAG is a little slower. In my
pc (Intel(R)
Core(TM) i7-2630QM CPU @ 2.00GHz, 4 cores, 8 Gb RAM) the benchmark tests
went from:
Simulation Total (CPU/Wall)
I did the benchmark test with the -DINTEL_VML_HAMILT, but since my email
was too big it was waiting for confirmation, so I'll divide it:
I added the print statement to the inilpw.f file and I get the same
results, i.e., it prints only:
iunit = 4
iunit = 5
iunit = 6
Even when I run the simulatio
When you say "as fast" do you mean for single core machines or multicore
with threads and/or mpi? Almost everything slow in Wien2k is
lapack/scalapack/elpa. For most parts of the code with 30-200 atom problems
ifort is good but not as critical as the libraries and network.
On Wed, May 2, 2018, 16:
-- Původní e-mail --
Od: Fecher, Gerhard
Komu: Pavel Ondračka , wien@zeus.theochem.tuwien.
ac.at
Datum: 2. 5. 2018 16:08:06
Předmět: AW: [Wien] Installation with MPI and GNU compilers
"Dear Pavel,
maybe it's better to ask Laurence, seems he was writing the VML things.
I didn't
In fact Peter added the vector code in lapw1, although I added it to aim
and lapw5. I did the W2kinit with some help.
I suspect I probably use the -DINTEL_VML parameter in W2kinit and perhaps
aim/lapw5 a bit sloppily, and it could be generalized. For instance it
makes sense to modify the code so -
Dear Pavel,
maybe it's better to ask Laurence, seems he was writing the VML things.
I didn't look into the code within the last years, what I found on a fast look
is:
The only place where the INTEL_VML is used any longer seems to be in Hamilt.f
of LAPW1
I found that it is commented in all oth
Dear Lokanath,
PbTiO3 was one of compounds used in the test of BerryPI (see Table 3 in
http://olegrubel.mcmaster.ca/publications/2013/Ahmed_CPC_184_2013.pdf).
I think you should also compute polarization in the cubic structure of
PbTiO3 even though they are deemed to have no polarization. If th
Dear all,
I am using Berry phase tutorial to calculate the polarization of PbTiO3. I
have followed the BaTiO3 tutorial. I have two structures, one is tetragonal
(non-centrosymmetric) and the second one is cubic (centrosymmetric). I have
calculated the (spontaneous) polarization as 1.189769e-01 C/m
If you are using w2web in WIEN2k 17.1, we have seen this before [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16843.html
]. The fixed band.pl and scf.pl files (or band.patch and scf.patch
files) need to be used [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/
I have faced the same problem. Try to run x lapw1 -band -p.
Good luck
On Wed, 2 May 2018, 4:16 pm Karel Vyborny, wrote:
> Is it really
>
> user@computername:~$ x lapw1 -band -up
>
> what you are running when the error appears? No other switches?
>
> Cheers,
>
> Karel
>
>
> --- x ---
> dr. Karel
Is it really
user@computername:~$ x lapw1 -band -up
what you are running when the error appears? No other switches?
Cheers,
Karel
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459
On Wed, 2 May 2018, Subhasis Panda wrote:
Dear
Dear Sir,
I have installed Wien2k 17.1 version on a PC having core i5 with ubuntu
16.04 operating system, fortran compiler ifort, math libraries MKL.Then I
was trying to reproduce the example of TiC given in the users-guide and
successfully calculated electron density plot and DOS. But during band
I never checked that: does the -DINTEL_VML switch correspond to the
VML library routines of MKL
or to the
SVML library routines of the compiler
this makes a difference, the svml routines are automatically invoked by the
INTEL compiler if one uses -O2 optimization or higher.
(check also the usage
Rui Costa píše v Po 30. 04. 2018 v 22:24 +0100:
> I have the VML libraries, i.e., the libmkl_vml_* files are in
> $MKLROOT/lib/intel_64, but when I tried compiling with -DINTEL_VML it
> gave me the error "Fatal Error: Can't open module file ‘ifcore.mod’
> for reading at (1): No such file or directo
The volume optimization is part of an optimization of the structure, but only
one part of it.
To optimize the structure you need
- optimization of the lattice parameters (a,b,c, alpha, beta, gamma, or a set
out of them depending on the space group)
- optimization of the atomic positions (if the
Hi,
Working with examples of TiO2 for structrual optimization from wien2k
manual. Everything executed nicely. however i want to ask wether volume
optimization (x optimize) has to be done first followed by structural
optimization (mini_lapw port) or vice-versa. Working with hafnia, then one
of the
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