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'',
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
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
Best regards
Xiyong Wu(X.Y.Wu)
E_mail:xywu at imr.ac.cn
20
Thanks and regards,
LIU, LEI
-Original Message-
From: pw_forum-admin at pwscf.org [mailto:pw_forum-ad...@pwscf.org] On
Behalf Of Gerardo Ballabio
Sent: Friday, May 06, 2005 3:57 PM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] compiling problems of espresso-2.1.3
onIBM-rs6000???
On 05/06/0
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?
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
--=_Part_29619_18213343.1132067736716--
Fax : + 32-4-3662990
B4000 Sart-Tilman
Email : jyraty at ulg.ac.be
Belgique
=20
-Original Message-
From: pw_forum-admin at pwscf.org [mailto:pw_forum-ad...@pwscf.org] On =
Behalf
Of Paolo Giannozzi
Sent: Wednesday, May 10, 2006 3:11 PM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Using
"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
question more or less equally, and for that I applaud them.
Thank you for all of your hard work and patience.
Eric Abel
Ph.D. Student, M.I.T.
>From: "Axel Kohlmeyer"
>Reply-To: pw_forum at pwscf.org
>To: pw_forum at pwscf.org
>Subject: Re: [Pw_forum] Answers and Questions
>Dat
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
>
haiping=20
To: pw_forum at pwscf.org=20
Sent: Monday, October 23, 2006 12:38 AM
Subject: Re: [Pw_forum] question about bands calculation
Dear Luke,
thanks for your reply. my structure is anatase titania.
Actually, i set the k-point paths according to high symmetry lines such as=
\Gamma
the selfconsistent threshold (conv_thr=1.d-6 in the 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
the selfconsistent threshold (conv_thr=1.d-6 in the 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
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
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
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
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
(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
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
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]
S
> Si 0.00 0.00 0.00
> Si 0.00 0.00 0.10
>
> K_POINTS
> 1
> 0.0 0.0 0.0 1.0
> EOF
>
> $PW_ROOT/par2.x < sih.cp1.in > Si.md64H.out
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/ma
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
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'',
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
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
Best regards
Xiyong Wu(X.Y.Wu)
E_mail:xywu at imr.ac.cn
20
Thanks and regards,
LIU, LEI
-Original Message-
From: pw_forum-admin at pwscf.org [mailto:pw_forum-ad...@pwscf.org] On
Behalf Of Gerardo Ballabio
Sent: Friday, May 06, 2005 3:57 PM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] compiling problems of espresso-2.1.3
onIBM-rs6000???
On 05/06/0
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?
--=_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
--=_Part_29619_18213343.1132067736716--
Fax : + 32-4-3662990
B4000 Sart-Tilman
Email : jyraty at ulg.ac.be
Belgique
=20
-Original Message-
From: pw_forum-admin at pwscf.org [mailto:pw_forum-ad...@pwscf.org] On =
Behalf
Of Paolo Giannozzi
Sent: Wednesday, May 10, 2006 3:11 PM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Using
"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
question more or less equally, and for that I applaud them.
Thank you for all of your hard work and patience.
Eric Abel
Ph.D. Student, M.I.T.
>From: "Axel Kohlmeyer"
>Reply-To: pw_forum at pwscf.org
>To: pw_forum at pwscf.org
>Subject: Re: [Pw_forum] Answers and Questions
>Dat
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
>
haiping=20
To: pw_forum at pwscf.org=20
Sent: Monday, October 23, 2006 12:38 AM
Subject: Re: [Pw_forum] question about bands calculation
Dear Luke,
thanks for your reply. my structure is anatase titania.
Actually, i set the k-point paths according to high symmetry lines such as=
\Gamma
the selfconsistent threshold (conv_thr=1.d-6 in the 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
the selfconsistent threshold (conv_thr=1.d-6 in the 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
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
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
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
(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
On Oct 13, 2012, at 4:59 AM, somayeh fotohi wrote:
> please read the attach file.
why should we?
no subject, no signature, a word file !?...
> thanks.
thanks for reposting the question in a more sensible form.
SB
---
Stefano Baroni - http://stefano.baroni.me, stefanobaroni (skype)
on
Dear all
Can Any one interpret this output data from "PWcond"?
to transmit
Band j to band i transmissions and reflections:
j i |T_ij|^2|R_ij|^2
1 --> 1 1.0 0.0
1 --> 2 0.0 0.0
1 --> 3 0.0 0.0
1 -->
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
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
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]
S
> Si 0.00 0.00 0.00
> Si 0.00 0.00 0.10
>
> K_POINTS
> 1
> 0.0 0.0 0.0 1.0
> EOF
>
> $PW_ROOT/par2.x < sih.cp1.in > Si.md64H.out
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/ma
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
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'',
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
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
Best regards
Xiyong Wu(X.Y.Wu)
E_mail:xywu at imr.ac.cn
20
Thanks and regards,
LIU, LEI
-Original Message-
From: pw_forum-admin at pwscf.org [mailto:pw_forum-ad...@pwscf.org] On
Behalf Of Gerardo Ballabio
Sent: Friday, May 06, 2005 3:57 PM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] compiling problems of espresso-2.1.3
onIBM-rs6000???
On 05/06/0
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?
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
--=_Part_29619_18213343.1132067736716--
Fax : + 32-4-3662990
B4000 Sart-Tilman
Email : jyraty at ulg.ac.be
Belgique
=20
-Original Message-
From: pw_forum-admin at pwscf.org [mailto:pw_forum-ad...@pwscf.org] On =
Behalf
Of Paolo Giannozzi
Sent: Wednesday, May 10, 2006 3:11 PM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Using
"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
question more or less equally, and for that I applaud them.
Thank you for all of your hard work and patience.
Eric Abel
Ph.D. Student, M.I.T.
>From: "Axel Kohlmeyer"
>Reply-To: pw_forum at pwscf.org
>To: pw_forum at pwscf.org
>Subject: Re: [Pw_forum] Answers and Questions
>Dat
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
>
haiping=20
To: pw_forum at pwscf.org=20
Sent: Monday, October 23, 2006 12:38 AM
Subject: Re: [Pw_forum] question about bands calculation
Dear Luke,
thanks for your reply. my structure is anatase titania.
Actually, i set the k-point paths according to high symmetry lines such as=
\Gamma
the selfconsistent threshold (conv_thr=1.d-6 in the 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
the selfconsistent threshold (conv_thr=1.d-6 in the 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
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
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
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
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
(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
On Fri, 2012-09-21 at 15:22 +0100, Sakhrawi Taoufek wrote:
> i'am trying to estimate celldm(1) for the compound FeRh, the problem
> is that I always find a value that doubles the expected value
dobling the number of your messages will not cut your result
into half. Looking more carefully at your
i'am trying to estimate celldm(1) for the compound FeRh, the problem is thatI
always find a value that doubles the expected value
# self-consistent calculation
cat > ferh_fm.scf.in << EOF
?
??? prefix='FeRh_fm',
???
i'am trying to estimate celldm(1) for the compound FeRh, the problem is thatI
always find a value that doubles the expected value
# self-consistent calculation
cat > ferh_fm.scf.in << EOF
?
??? prefix='FeRh_fm',
???
.
---
From: Sakhrawi Taoufek
To: "Pw_forum at pwscf.org"
Sent: Thursday, September 20, 2012 4:49 PM
Subject: [Pw_forum] (no subject)
i'am trying to estimate celldm(1) for the compound FeRh, the problem is thatI
always fi
Hi,
I suggest you read the example 3 which is about structural optimization. I
think it helps.
Then you might write codes by yourself.
Best regards,
Franklin
> Date: Fri, 24 Aug 2012 15:51:50 +0200
> From: akohlmey at gmail.com
> To: pw_forum at pwscf.org
> Subject: R
On Fri, Aug 24, 2012 at 3:42 PM, ramzi alaya wrote:
> Dear all:
>
> I will study the structural properties of zinc blende ternary alloys. The
> calculation will be performed on a supercell 16 atoms (1 * 1 * 2). My
> question is as follows:
> How do I define my input parameters (ibrav, celldm).
Dear Gao Zhe,
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
Thanks for your kind response. I am calculating phonons for 4X4X4 q-mesh
for Ni2MnGa. But my calculations doesnot match previous papers. Is there
any chance of getting by increasing to 6X6X6
?Dear all,
I'm trying to calculate charge density of tio2 anatase.I test??a lot of??two
orthogonal vectors ,but none of them is true.I can't discern?two orthogonal
vectors for charge density input of anatase tio2.
?I would appreciate if you help me in this regard.
-- next part
Is it possible to save the ionic POSITION and VELOCITY at every MD step
in a separate file in pw.x (I know its possible for CP.x)?
what keyword I have to use?
can anyone explain, what is printed in pwscf.md, pwscf.mix1
Here is my input
nstep= 50,
dt = 10.D0,
Dear all
I have problem in Landauer Formula and my problem is:
What is meaning of channels in "Landauer Formula" and Why
"Transmission" is unit?
thanks a lot
Bani Adam
Faculty of Science
Egypt
I am doing phonon calculation for Boron Nitrite system with 96 atom
every time i am getting error which says
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = NaNNaN
iter # 1 total cpu time : 11235.6 secs av.it.: 3.6
thresh= 0.100E-01
On Mon, Jul 9, 2012 at 1:53 PM, Anjali Singh
wrote:
> I am doing phonon calculation for Boron Nitrite system with 96 atom
> every time i am getting error which says
>
> Self-consistent Calculation
>
> Pert. # 1: Fermi energy shift (Ry) = NaNNaN
the NaN is a "very bad sign
---
-Original Message-
From: Guido Fratesi <frat...@mater.unimib.it>
To: pw_forum at pwscf.org
Date: Tue, 03 Jul 2012 09:40:47 +0200
Subject: [***SPAM*** Score/Req: 10.00/5.0] Re: [Pw_forum] [***SPAM***
Score/Req: 10.00/5.0] Re: [***SPAM*** Sco
; Can you? Or worse... "Do electrons belong to this atom?"
Guido
PS there's extensive literature on the subject of partitioning charge:
very recently, http://link.aps.org/doi/10.1103/PhysRevLett.108.166403
--
Guido Fratesi
Dipartimento di Scienza dei Materiali
Universita` degli Studi di Milano-Bicocca
via Cozzi 53, 20125 Milano, Italy
Physics Group, AEOI
Tehran-Iran
Email: ytaghipour at aeoi.org.ir
Phone: +98 (0) 21 82064556
---
-Original Message-
From: Guido Fratesi <frat...@mater.unimib.it>
To: pw_forum at pwscf.org
Date: Mon, 02 Jul 2012 16:56:10 +0200
S
:
> Dear Guido,
>
> thanks for your consideration and good comments
>
>
>
>
> -Original Message-
> From: Guido Fratesi
> To: pw_forum at pwscf.org
> Date: Mon, 02 Jul 2012 14:39:11 +0200
> Subject: [***SPAM*** Score/Req: 10.00/5.0] Re: [Pw_forum] (no subjec
Dear Guido,
thanks for your consideration and good comments
-Original Message-
From: Guido Fratesi <frat...@mater.unimib.it>
To: pw_forum at pwscf.org
Date: Mon, 02 Jul 2012 14:39:11 +0200
Subject: [***SPAM*** Score/Req: 10.00/5.0] Re: [Pw_forum] (no subject)
Dear Yavar
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