Hi Emine,
Thanks once again for your reply and explanations!
Related to what you said about doing a test of tranferability
(iswitch=2, and &TEST card), is it possible to increase the total
number of electrons in the &TEST card for the, say, bulk metal? In
such a way that the H may donate some cha
5 084 / 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
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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...
>
>
> Kind the suggest me where is the mistake ?
>
>
> With regards
>
> Surabala
> --
> Surabala Mishra
> Ph.D Scholar
> Department of Physics
> N.I.T. Rourkela
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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rkela
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ectron/pseudo occupations
> %%
>
> stopping ...
>
>
> Kind the suggest me where is the mistake ?
>
>
> With regards
>
> Surabala
>
>
> --
> Surabala Mishra
> Ph.D Scholar
> Department of Physics
>
for
a while but no luck so far.
Thanks in advance!
Gisela.
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nformation from PBE
instead of PBE0, but there might be many more differences that I don't see.
-Anthony Ruth
Research Assistant at Argonne using NERSC computers.
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I update the software to the version 5.0.1, now it works. I think the reason
should be from the old matdyn.f90. Thank you for your help.
Chengyang
- Original Message -
> From: "Paolo Giannozzi"
> To: "PWSCF Forum"
> Sent: Thursday, October 11, 2012 4:08:00 PM
> Subject: Re: [Pw_forum]
On 10/15/2012 02:45 PM, Surabala Mishra wrote:
>
> Dear Sir
> I tried to create the pseudo potential file for Zn by running ld1.x
> Input file detail is given below.
> &input
> atom='Zn'
> zed=30.0,
> config="[Ar] 3d10 4s2 4p0"
> 3
> 4S 1 0 2.00 0.00 2.50 2.5
Dear Surabala
The subject "urgent" is not considered as appropriated for this mailing list.
It will rarely provide
a faster answer to your question...
Yours
Giuseppe
On Monday 15 October 2012 14:45:09 Surabala Mishra wrote:
> Dear Sir
> I tried to create the pseudo potential file for Zn by
courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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Hi Emine,
Thanks for your reply.
Indeed it looks like it is not transferable but what strikes me is the
good results of the bands structure, DOS, lattice parameter and bulk
modulus i.e. is there any other item to test a PP that I am missing?
Dar?o.
2012/10/14, Emine Kucukbenli :
> Hi Dario,
> s
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
--=_Part_29619_18213343.1132067736716
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable
Content-Disposition: inline
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
--=_Part_29619_18213343.1132067736716--
(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
--=_Part_61425_27160904.1182224617373
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: 7bit
Content-Disposition: inline
Hi,I can successfully run all the examples provided with espresso using
mpirun
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
--=_Part_29619_18213343.1132067736716
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable
Content-Disposition: inline
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
--=_Part_29619_18213343.1132067736716--
(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
--=_Part_61425_27160904.1182224617373
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: 7bit
Content-Disposition: inline
Hi,I can successfully run all the examples provided with espresso using
mpirun
Uh, I see: you are using tetrahedra, which means that "degauss=0" in the
pw.x run. When you run projwfc.x, unless you specify degauss explicitly,
that is read from the output of the pw.x run. Hence, your PDOS
calculation may be running with Gaussian smearing and degauss=0 which is
nonsense.
You
Looks like your Fermi level is around the top of the d bands...
If that is correct, I see no discrepancy.
Guido
On 10/15/2012 08:35 AM, Sakhrawi Taoufek wrote:
> the Fermi energy is14.7785 ev
> what different to that found in representative density (see attachment file)
--
Guido Frates
33 (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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auzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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Dear Amir,
please take a minute to read the posting rules:
http://www.quantum-espresso.org/?page_id=26#1.0
URL:
http://pwscf.org/pipermail/pw_forum/attachments/20121015/de76ce70/attachment.html
?? = -99.87320783 Ry
estimated scf accuracy??? http://pwscf.org/pipermail/pw_forum/attachments/20121015/ae3b402e/attachment-0001.html
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e courrier 115, 4 place Jussieu 75252 Paris C?dex 05
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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