choose the input parameter of 'cmass', no matter what kind of VCSMD you use
e.g., 'nm','cm' or 'mm'. The values of cmass for these kinds of MD are quite
different. I can get a good result for geometry minisation using 'cm' method
(I have shown the input parameters in my last email). The cmass i
PWSCF, say 1.2, came out already. I can not find this new version in the
PWSCF homepage.
I just wonder that how can I get this new version.
Best Regards
Yanming Ma PhD
Steacie Institute for Molecular Sciences,
National Research Councils of Canada.
100 Sussex
K1A 0R6
___
step 40 it continue increasing. It seems that it still hasn't converged. I
am not clear the principle for this Gaussian broadening procedures. In my
case, the Fermi energy is around 19.47 eV. I am wondering if it is
reasonable if I take the positive number (in the final 40 step) as final
lambda
the slaves receive by MPI_Recv() with in a loop and again send all data set to
the master by using MPI_Recv() with in a loop..
The loop is used for how many data they receive and how many data they send
just keep the track...
$ time mpirun -np 5 a.out
0 - MPI_RECV : Message truncated
[0] Ab
Hi Timothy,
Just some thoughts on your job... Have you tried a more physical
distance
between the two Si atoms? It can be very difficult to optimize the
electronic wavefunction when they are almost right on top of each other.
Also from what I understand, the procedure can be to fix the atoms,
op
tefieldLOGICAL ( default = .FALSE. )
If .TRUE. a sawlike potential is added to the
bare ionic potential.
iedir INTEGER
1, 2 or 3. Used only if tefield is .TRUE.. The direction
of the
electric field is parallel to the bg
c epsil if .true. in a q=0 calculation for a non metal the
.false.
c macroscopic dielectric constant of the system is
c computed.
c
Best Regards,
Andrea
On Mon, 2004-11-29 at 11:30, xywu wrote:
> For the encode is unshown, i send it again.
>
> Dear all
If [...] the code stops at the first namelist (``control'') and you are
running on a PC cluster:
your communication library (MPI) might not be properly configured
to allow input redirection (so that you are effectively reading an
empty file). See section "Running on parallel machines'', o
ds REAL ( default = 1.5D0 )
optimization step length ( Hartree atomic units )
my ds is now:
ds = 0.5D0,
I was previously using the default and getting the error below.
Thanks for your help,
Aaron
On Mon, 21 Feb 2005, Paolo Giannozzi wrote:
> On Sunday 20 February
INPUT_PH:
alpha_mix(niter) mixing factor (for each iteration) for alpha_mix(1)=0.7
vnew(in) = alpha_mix*vold(out) + (1-alpha_mix)*vold(in)
more info can be found using:
grep -i alpha_mix $PW_HOME/*/*.f90
and
grep -i alphamix $PW_HOME/*/*.f90
the integer in parentheses is t
DGETRF subroutine which calls the XERBLA error handler (in lapack.f).
I ran example24 without problem. So the error might be due to my
system or the pseudo-potential, but with so many parameters, for me it's
hard to see what went wrong. I am ignorant to programming, so digging
into the source cod
Best regards
Xiyong Wu(X.Y.Wu)
E_mail:xywu at imr.ac.cn
"IBM with ESSL ? ESSL contains a version of ZHPEV that is incompatible=20
with ZHPEV provided by LAPACK. If __AIX is defined, the former is used.
Load ESSL before LAPACK.
Paolo
"
I am very confused, that means I have to install a liblapack.a
separately together with essl?=20
=20
Thanks and regard
DOS of the Fermi energy.
I wanted do some research on the DOS of Ef with the increasing
pressures.
what should I do?
Best regards
Paolo Giannozzi ??
On Friday 03 June 2005 02:03, Lijun Zhang wrote:
> I wanted to calculate the accurate DOS at Fermi energy
> of some metal, how to do it?
t
PP for Ti, and only two PBE and PW91 GGA PPs of Ba.
So, where I can download a GGA PP of Ti, or a LDA PP of Ba?
BTW, since the BaTiO3 sometimes is a tetragonal structure. What is the
difference between the choice ibrav=3D6 or ibrav=3D7?
Thank you very much.
Jian
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Dear all,
I am going to do something with the surface phonons of metals,
especially for a surface with an absorbate. But I have no idea how
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(actually,
if you have the entire pdf, I am interested for a personal copy...)
Thank you very much
Regards
Jean-Yves Raty
-=
---
---
FNRS-Universite de Liege
Tel : + 32-4-3663747
Institut de Physique B5
Fa
"configure ARCH=3Dcygwin F77=3Dg95 F90=3Dg95 CC=3Dgcc"
This all runs fine as does the "make all" command (although a few warnings=
about REAL(8)/COMPLEX(8) inconsistencies are issued by the compiler)=2E
When I try running a few examples they fail as follows
-
pw.x determines first the symmetry operations
(rotations) of the Bravais lattice; then checks which
of these are symmetry operations of the system
(including if needed fractional translations).
This is done by rotating (and translating if needed)
the atoms in the unit cell and verifying if the
rota
questions...the answers they seek are clearly present in the current
available resources. It just takes a little elbow grease to find them.
It's much easier to simply post a question to the forum. I don't support
this...researching one's own problem is far more educational than having
someo
which is only exhibited by a substance in the presence
of an externally applied magnetic field.
Similar definition is done in Kittel's textbook.
Hopefully, now you can draw a conclusion.
Bests,
Eyvaz.
--- Lijun Zhang wrote:
> Dear all,
>
> I want to perform the phonon calculations of
>
Gamma (0,0,0)
N (0, 1/2, 0)
X (0,0,1/2)
P (1/4,1/4,1/4)
Z (1/2,1/2,-1/2)
I don't recall getting any errors or strange results when choosing paths bet=
ween these points. You should search for this thesis as a good reference fo=
r titania.
Luke
- Original Message -=20
From: lan haipin
the selfconsistent threshold (conv_thr=1.d-6 in the &electrons namelist).
This is usually fine for total energy which is variational, but already
for structural relaxation it is often reduced so as to get more accurate
forces.
Phonon calculations are even more sensitive to the quality of
self-c
the selfconsistent threshold (conv_thr=1.d-6 in the &electrons namelist).
This is usually fine for total energy which is variational, but already
for structural relaxation it is often reduced so as to get more accurate
forces.
Phonon calculations are even more sensitive to the quality of
self-c
fixed_magnetization(3) REAL (default 0.d0)
value of the total magnetization to be maintained fixed when
constrained_magnetization='total'
Hopefully this is the one you need.
Bests,
Eyvaz.
Regards
Waheed
___
Pw_forum m
save some data from the self-consistent calculations. Is this
data-saving flag equivalent to the previous way of computing the el-ph
coupling with a second very dense non self-consistent mesh? In the case
of not being equivalent, how small are the differences?
On another ground, are displaced Monk
be included before -llapack for this application. Which
is a little unusual.
# For IBM machines with essl: load essl BEFORE lapack !
# remember that LAPACK_LIBS precedes BLAS_LIBS in loading order
They have a macro called __ESSL below which probably
alters the calling convention for the calls in
be included before -llapack for this application. Which
is a little unusual.
# For IBM machines with essl: load essl BEFORE lapack !
# remember that LAPACK_LIBS precedes BLAS_LIBS in loading order
They have a macro called __ESSL below which probably
alters the calling convention for the calls in
(swap space is on).
Has anyone had a similar problem?
Cheers,
Vivian
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Hi,I can successfully run all the examples provided with espresso using
mpirun
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please read the attach file.
thanks.
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How to do it?
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3 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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__
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
&g
Thanks and Regards
Bramha Prasad Pandey
Ph.D Student Indian School of Mines(ISM)
Dhanbad, INDIA.
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For fundamental reasons, PDOS <= DOS (see "spilling"), but generally you
don't miss more than few % (or even much less than that). If you look at
the *_pdos.tot file you will find both the total PDOS and the total DOS
to compare - they should agree rather closely.
Peaks in wavefunction-resolved
Dear all,
I've generated a metal USPP and the bands structure and DOS are very
similar to the ones calculated by an All Electron code. What is more,
both lattice parameter and Bulk Modulus are in excellent agreement
with experiments and the same happens to each and every calculation
that has been
On Oct 12 14:44 +0200, Paolo Giannozzi wrote:
> I am not sure it still works with local scratch disks. It used
> to, but it is difficult to maintain compatibility with all
> kinds of machine configurations.
Exactly that's what I remember to have read -- only parallel scratch is
supported as of 4.3
On Fri, 2012-10-12 at 19:47 +0900, Alexandr Rzhechitskii wrote:
> How to do it?
run PW/src/generate_vdW_kernel_table.x, move the kernel table
into the same directory where pseudopotentials are
--
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
On Wed, 2012-10-10 at 16:56 +0200, Steve Schmerler wrote:
> This is tested on over 2 nodes, local disk only (no parallel file
> system). Using 1 node works, but running on two doesn't.
I am not sure it still works with local scratch disks. It used
to, but it is difficult to maintain compatibilit
On Fri, 2012-10-12 at 17:16 +0530, koushik pal wrote:
> Is it possible to assign spin label to the electronic bands? That
> means, can we tell which band is associated with up spin and which one
> due to down spin? If possible, can somebody please tell me how to do
> that?
in LSDA calculations,
Dear Yuri
I'm not sure whether my previous answer to your previous post (identical to
this one... Do not ask
two times the same question, please) reached the forum, thus I paste it below,
with some corrections
wrt the previous version.
There are several technical and physical reasons behind y
Dear Giuseppe and all others,
first of all, sorry for the duplicated message in the list. I have not
received any message to my initially registered e-mail address and was
already thinking that my question has not got into the pw_forum.
> Dear Yuri
> There are technical and physical reasons b
Dear QE users,
I have a problem with cell optimization for one of my objects -- Copper
phthalocyanine. It has layered structure and the distance between sheets
must be around 3.3 Angstroms according to some experimental evidences.
Using this value as an initial approximation I've started "vc-rel
CuPc molecule. I
>suggest to start with them...
Ok, thanks for pointing on that. Now I can play with calculations further.
Sincerely,
Yura
--
Message: 3
Date: Fri, 12 Oct 2012 19:47:47 +0900
From: Alexandr Rzhechitskii
Subject: Re: [Pw_forum] Test wdw1 failed
T
/20121012/bfd7bfe1/attachment.html
On Wed, 2012-10-10 at 22:51 -0700, somayeh fotohi wrote:
> I want to know if I have a graphene sheet with orthorhombic lattice ,
> and kpoints path are gamma ?X-S-Y- gamma in this structure,
> Which these points are corresponding of dirac point and M in
> graphene ?
thisis something you should
On Thu, 2012-10-11 at 16:02 +0200, Jia Zhang wrote:
> It is found that the parallel result seems incorrect
which parallel results, obtained EXACTLY how, with which version
of the code?
> And also, there is another grid method to run ph.x. If we have parallel
> version and split the q points
On Fri, 2012-10-12 at 18:06 +0900, Alexandr Rzhechitskii wrote:
> No \"vdW_kernel_table\" file could be found
you have to generate it
--
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
Dear all,
With the purpose of obtaining the Gibbs free energy, I am computing the
vibrational modes of a system. The system is a microporous zeotype
material with an extra-framework species (Si(OH)4) located in the pore.
The vibrational modes were obtained by first optimizing the structure
On 10/12/2012 01:10 AM, Jin Chang wrote:
> did the calculation as the examples (PP/examples/WorkFct_example &
> dipole_example) said, but don't know why it doesn't work. Thank you again!
I have not experience with average.x but don't see something wrong in
your inputs. What about the examples? Do
mp;URL=mailto%3ajin.chang%40student.qut.edu.au>
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> **
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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