[Pw_forum] installation error

[dev sharma]

Dear Sir,
I tried to install QE with Fedora 12 on another system. After the
configuring, i encountered the following problem. Please Guide.
Thanks

if test -d iotk ; then \
( cd iotk ; if test "make" = "" ; then make  TLDEPS= lib+util ; \
else make  TLDEPS= lib+util ; fi ) ; fi
make[1]: Entering directory `/home/dev/espresso-4.0.2/iotk'
cd src ; make lib+util
make[2]: Entering directory `/home/dev/espresso-4.0.2/iotk/src'
( cd ../../bin ; ln -sf ../iotk/src/iotk_print_kinds.x . )
( cd ../../bin ; ln -sf ../iotk/src/iotk.x . )
( cd ../../bin ; ln -sf ../iotk/tools/iotk . )
make[2]: Leaving directory `/home/dev/espresso-4.0.2/iotk/src'
make[1]: Leaving directory `/home/dev/espresso-4.0.2/iotk'
( cd Modules ; if test "make" = "" ; then make  TLDEPS= all ; \
else make  TLDEPS= all ; fi )
make[1]: Entering directory `/home/dev/espresso-4.0.2/Modules'
gfortran -O3 -x f95-cpp-input -D__GFORTRAN -D__FFTW -D__USE_INTERNAL_FFTW
-I../include  -I./  -I../Modules  -I../iotk/src -I../PW  -I../PH -c
fft_scalar.f90
gfortran -O3 -x f95-cpp-input -D__GFORTRAN -D__FFTW -D__USE_INTERNAL_FFTW
-I../include  -I./  -I../Modules  -I../iotk/src -I../PW  -I../PH -c
fft_parallel.f90
gfortran -O3 -x f95-cpp-input -D__GFORTRAN -D__FFTW -D__USE_INTERNAL_FFTW
-I../include  -I./  -I../Modules  -I../iotk/src -I../PW  -I../PH -c
griddim.f90
make[1]: Leaving directory `/home/dev/espresso-4.0.2/Modules'
( cd clib ; if test "make" = "" ; then make  TLDEPS= all ; \
else make  TLDEPS= all ; fi )
make[1]: Entering directory `/home/dev/espresso-4.0.2/clib'
cc -O3 -D__GFORTRAN -D__FFTW -D__USE_INTERNAL_FFTW -I../include   -c
memstat.c
In file included from /usr/include/stdio.h:910,
 from /usr/include/malloc.h:27,
 from memstat.c:21:
/usr/include/bits/stdio.h: In function ?memstat_?:
/usr/include/bits/stdio.h:38: error: nested function ?vprintf? declared
?extern?
/usr/include/bits/stdio.h:37: error: static declaration of ?vprintf? follows
non-static declaration
/usr/include/bits/stdio.h:46: error: nested function ?getchar? declared
?extern?
/usr/include/bits/stdio.h:45: error: static declaration of ?getchar? follows
non-static declaration
/usr/include/stdio.h:522: note: previous declaration of ?getchar? was here
/usr/include/bits/stdio.h:55: error: nested function ?fgetc_unlocked?
declared ?extern?
/usr/include/bits/stdio.h:54: error: static declaration of ?fgetc_unlocked?
follows non-static declaration
/usr/include/stdio.h:545: note: previous declaration of ?fgetc_unlocked? was
here
In file included from /usr/include/stdio.h:910,
 from /usr/include/malloc.h:27,
 from memstat.c:21:
/usr/include/bits/stdio.h:65: error: nested function ?getc_unlocked?
declared ?extern?
/usr/include/bits/stdio.h:64: error: static declaration of ?getc_unlocked?
follows non-static declaration
/usr/include/stdio.h:534: note: previous declaration of ?getc_unlocked? was
here
/usr/include/bits/stdio.h:72: error: nested function ?getchar_unlocked?
declared ?extern?
/usr/include/bits/stdio.h:71: error: static declaration of
?getchar_unlocked? follows non-static declaration
/usr/include/stdio.h:535: note: previous declaration of ?getchar_unlocked?
was here
/usr/include/bits/stdio.h:81: error: nested function ?putchar? declared
?extern?
/usr/include/bits/stdio.h:80: error: static declaration of ?putchar? follows
non-static declaration
/usr/include/bits/stdio.h:90: error: nested function ?fputc_unlocked?
declared ?extern?
/usr/include/bits/stdio.h:89: error: static declaration of ?fputc_unlocked?
follows non-static declaration
/usr/include/bits/stdio.h:100: error: nested function ?putc_unlocked?
declared ?extern?
/usr/include/bits/stdio.h:99: error: static declaration of ?putc_unlocked?
follows non-static declaration
/usr/include/bits/stdio.h:107: error: nested function ?putchar_unlocked?
declared ?extern?
/usr/include/bits/stdio.h:106: error: static declaration of
?putchar_unlocked? follows non-static declaration
In file included from /usr/include/stdio.h:910,
 from /usr/include/malloc.h:27,
 from memstat.c:21:
/usr/include/bits/stdio.h:127: error: nested function ?feof_unlocked?
declared ?extern?
/usr/include/bits/stdio.h:126: error: static declaration of ?feof_unlocked?
follows non-static declaration
/usr/include/stdio.h:811: note: previous declaration of ?feof_unlocked? was
here
/usr/include/bits/stdio.h:134: error: nested function ?ferror_unlocked?
declared ?extern?
/usr/include/bits/stdio.h:133: error: static declaration of
?ferror_unlocked? follows non-static declaration
/usr/include/stdio.h:812: note: previous declaration of ?ferror_unlocked?
was here
make[1]: *** [memstat.o] Error 1
make[1]: Leaving directory `/home/dev/espresso-4.0.2/clib'
make: *** [libs] Error 2
[dev at localhost espresso-4.0.2]$


On Mon, Feb 1, 2010 at 12:32 PM, Paolo Giannozzi wrote:

> On Feb 1, 2010, at 6:40 , dev 

[Pw_forum] installation error

[dev sharma]

hi 2 all,

I tried to install the QE on Red Hat linux but after configuring , i
got the following error(during make). Please guide. Thanks in advance.


[student at localhost espresso-4.0.2]$ make all
test -d bin || mkdir bin
if test -d iotk ; then \
( cd iotk ; if test "make" = "" ; then make  TLDEPS= lib+util ; \
else make  TLDEPS= lib+util ; fi ) ; fi
make[1]: Entering directory `/home/student/espresso-4.0.2/iotk'
cd src ; make lib+util
make[2]: Entering directory `/home/student/espresso-4.0.2/iotk/src'
gfortran -O3 -x f95-cpp-input -D__GFORTRAN -D__FFTW
-D__USE_INTERNAL_FFTW -I../include  -I./  -I../Modules  -I../iotk/src
-I../PW  -I../PH -c iotk_dat+CHARACTER1_0.f90
iotk_dat.spp: In function ?iotk_write_dat_character1_0?:
iotk_dat.spp:142: internal compiler error: in gfc_conv_function_call,
at fortran/trans-expr.c:1105
Please submit a full bug report,
with preprocessed source if appropriate.
See  for instructions.
make[2]: *** [iotk_dat+CHARACTER1_0.o] Error 1
make[2]: Leaving directory `/home/student/espresso-4.0.2/iotk/src'
make[1]: *** [lib+util] Error 2
make[1]: Leaving directory `/home/student/espresso-4.0.2/iotk'
make: *** [libiotk] Error 2



Dev,
JRF
Univeristy of Delhi,
India

[Pw_forum] GW calculations

[dev sharma]

Dear Andrea,
I want to calculate the reflection, absorption and EEELS for the YVO4.  I
earlier tried the epsilon.x but all the guides on this forum suggested me to
use YAMBO. And for YAMBO , i think i have to produce result with GW
approximation.
Please guide,
Thanks
With regards,
Dev

On Thu, Oct 22, 2009 at 9:05 PM, Andrea Marini
wrote:

> On Thu, 22 Oct 2009, dev sharma wrote:
>
>  hi 2 all,
>>  Can anybody suggest the any example for GW calculations.
>>
>
> Dear Dev,
>
>which code are you talking about ? Of course there is no unique
> input file for a GW calculation. It depends on the code and, more
> importantly, on the system you want to study.
>
> So, please, be more precise and tell us something more ;)
>
> Cheers
>
> Andrea
>
> --
>   Andrea MARINI
>
>   Physics Department, University of Rome "Tor Vergata" (Italy)
>  - phone: +39-0672594894 - fax: +39-062023507 -
>
> - andrea.marini at roma2.infn.it -- http://www.yambo-code.org/people/andrea -
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
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[Pw_forum] GW calculations

[dev sharma]

hi 2 all,
 Can anybody suggest the any example for GW calculations.
thanks
taker care
Dev
University of Delhi
India
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[Pw_forum] yambo installation

[dev sharma]

SIr,
I tried with
 ./configure  --with-netdf=/home/dev/netcdf-4.0.1/
--with-iotk=/home/dev/espresso-4.0.2/iotk/src/libiotk.a  --with-p2y=4.0

but the problem is same :(
Please guide.
Thanks,
Dev
University of Delhi
India

On Sun, Oct 18, 2009 at 2:43 PM,  wrote:

> Hi.
> I think you should specify indeed:
>
> --with-p2y=4.0
>
> but have a look also to the yambo website (documentation)
>
>
> http://www.yambo-code.org/forum/viewforum.php?f=1=f6a47f967aced5269868973dd1c8b23d
>
>
> and to the foruminparticular where you can find whatever you need:
>
> http://www.yambo-code.org/doc/installing.php
>
> i hope it works!
> ciao
> federico iori.
>
> > hi 2 all,
> >
> > I tried to install the yambo but not succeed. Please help.
> > I download the yambo and configure it with
> > ./configure --with-netdf=/home/dev/netcdf-4.0.1/
> > --with-iotk=/home/dev/espresso-4.0.2/iotk/src/libiotk.a
> > --with-p2y=/home/dev/espresso-4.0.2/
> >
> > after that i got,
> > [VER] 3.2.1 r.448
> > #
> > # [SYS] linux at i686
> > # [SRC] /home/dev/yambo-3.2.1-r.448
> > # [BIN] /home/dev/yambo-3.2.1-r.448/bin
> > # [FFT] Goedecker Fast Fourier transform with 0 cache
> >
> > [FFT] Goedecker Fast Fourier transform with 0 cache
> > #
> > # [ ] Double precision
> > # [X] Redundant compilation
> > # [ ] MPI
> > # [ ] PW (3.2) support
> > # [ ] ETSF I/O support
> > # [ ] SCALAPACK
> > # [ ] NETCDF/Large Files
> > # [XX ] Built-in BLAS/LAPACK/LOCAL
> > #
> > # [ CPP ] gcc -E -P
> > # [ C ] gcc -g -O2 -D_C_US -D_FORTRAN_US
> > # [MPICC]
> > # [ F90 ] f95 -O
> > # [MPIF ]
> > # [ F77 ] f95 -O
> > # [Cmain]
> > # [NoOpt]
> > #
> > # [ MAKE ] make
> > # [EDITOR] vim
> >
> > then i did make yambo interfaces
> > after which i got a2y yambo and ypp in the bin but not p2y [image: :(]
> > [image:
> > :(].
> > Please guide.
> > thanks
> > Dev sharma,
> > University of Delhi,
> > India
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
> Dr. Federico Iori, PhD!
>
> Laboratoire des Solides Irradi?s,
> Ecole Polytechnique - CEA/DSM, CNRS
> 91128 Palaiseau, France
>
> www.etsf.polytechnique.fr
>
> phone: +33 (0) 1 69 33 44 85
> emails: federico.iori @ polytechnique.edu
>iori.federico @ unimore.it
> http://www.pdmodena.it/
> http://www.comune.mo.it
>
>
>
> Dr. Federico Iori, PhD!
>
> Laboratoire des Solides Irradi?s,
> Ecole Polytechnique - CEA/DSM, CNRS
> 91128 Palaiseau, France
>
> www.etsf.polytechnique.fr
>
> phone: +33 (0) 1 69 33 44 85
> emails: federico.iori @ polytechnique.edu
>iori.federico @ unimore.it
> http://www.pdmodena.it/
> http://www.comune.mo.it
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
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[Pw_forum] yambo installation

[dev sharma]

hi 2 all,

I tried to install the yambo but not succeed. Please help.
I download the yambo and configure it with
./configure --with-netdf=/home/dev/netcdf-4.0.1/
--with-iotk=/home/dev/espresso-4.0.2/iotk/src/libiotk.a
--with-p2y=/home/dev/espresso-4.0.2/

after that i got,
[VER] 3.2.1 r.448
#
# [SYS] linux at i686
# [SRC] /home/dev/yambo-3.2.1-r.448
# [BIN] /home/dev/yambo-3.2.1-r.448/bin
# [FFT] Goedecker Fast Fourier transform with 0 cache

[FFT] Goedecker Fast Fourier transform with 0 cache
#
# [ ] Double precision
# [X] Redundant compilation
# [ ] MPI
# [ ] PW (3.2) support
# [ ] ETSF I/O support
# [ ] SCALAPACK
# [ ] NETCDF/Large Files
# [XX ] Built-in BLAS/LAPACK/LOCAL
#
# [ CPP ] gcc -E -P
# [ C ] gcc -g -O2 -D_C_US -D_FORTRAN_US
# [MPICC]
# [ F90 ] f95 -O
# [MPIF ]
# [ F77 ] f95 -O
# [Cmain]
# [NoOpt]
#
# [ MAKE ] make
# [EDITOR] vim

then i did make yambo interfaces
after which i got a2y yambo and ypp in the bin but not p2y [image: :(] [image:
:(].
Please guide.
thanks
Dev sharma,
University of Delhi,
India
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[Pw_forum] lapack and BLAS

[dev sharma]

hi,
can anybody help in installing LAPACK and BLIS libraries. I downloaded the
lapack-3.2.1 and BLAS libraries. I want to use EXE code for which BLAS is
required. I dont know, how to install or use these libraries. Please help
and guide me. when i tried to make BLAS and LAPACK i got

[dev at dev BLAS]$ make
g77  -O3 -c isamax.f -o isamax.o
make: g77: Command not found
make: *** [isamax.o] Error 127
[dev at dev BLAS]$

Thanks in advance.
Dev Sharma,
Univeristy of Delhi,
India
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[Pw_forum] Calculating projected density of states

[dev sharma]

Dear Saptrishi,

 Have u done nscf ??

for PDOS you have to do the three things

first do scf
second do nscf  (with nbnd  option )
third run the projwfc.x

and for the plottings of files like

*pdos_atm#1(Zn)_wfc#2(s)*

u can use gnuplot etc.

for the analysis u can read the forum and i am pasting one of the
explanation for you

On Gio, Settembre 4, 2008 05:31, wangqj1 wrote:
>*
*>*   Dear all
*>*After I used projwfc.x ,I got the pdos of every atom ,but I don't
*>*  know the signification of the following characters of
*>*  pdos_atm#1(Zn)_wfc#1(d) and pdos_atm#1(Zn)_wfc#2(s).
*
>* pdos_atm#1(Zn)_wfc#1(d)
*projected dos of atom number 1 (Zinc) wavefunction number 1 (d-orbital)

>* pdos_atm#1(Zn)_wfc#2(s)
*projected dos of atom number 1 (Zinc) wavefunction number 2 (s-orbital)

Each file contains 3 + (2l+1) columns, where l is the angular momentum of
its specific wavefunction. The first column is the energy. The second and
third are the total spin up and spin down dos; where "total" means its
summed over all values of m; than you find the projected dos for each
value of m, up and down, one at a time.

e.g. for a p orbital you have p_x, p_y and p_z orbitals:

# E(eV) ldosup(E)  ldosdw(E)  pdosup(E)  pdosdw(E)  pdosup(E)...
energy  [sum_xyz p up] [sum_xyz p down]  [p_z up][p_z down] [p_x up]...

I hope I was clear, regards

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/ 

===




for more help. please provide your input file. In that case , people may be
able to help you more

take care,
Dev,
Univeristy of Delhi .

On Wed, Oct 14, 2009 at 10:06 PM, Shaptrishi Sharma wrote:

> Hi QE Users,
>
> I want to calculate the projected density of states for my system in
> quantum espresso. I have already calculate band structure . However honestly
> speaking I ahve not understood the concept of projectd density of states.
> Can anyone please give me some links and ideas about PDOS. Also how to
> calculate PDOS  from band structure. I tried by running projwfc.x still I
> did not get my result.
>
> Thanks
>
> SS
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
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[Pw_forum] k points in epsilon.x

[dev sharma]

Dear Madam,

May be my question was not clear to all. originally my question was the same
. That as u suggested do a scf and then  a nscf with the nbnd and regular
mesh of k points. What i want to know , that in nscf calculation i have to
give
kpoints {automatic}
4 4 4
or like
Kpoints
72
0 0 0
0 0.1 0
/
/
0.5 0 0

and i asked that if i have to give k points in second option, How to give
that   can i give these 72 k points generated by the scf output  
Thnaks
Dev Sharma,
Unoveristy of Delhi

On Mon, Oct 12, 2009 at 8:21 PM, Andrea Ferretti  wrote:

>
>
> Hi,
>
> > Sir, i want to calculate dielectric constant as a function of frequency.
>  I
> > have read the manual And it is written there that
> > Epsilon.x doesn't support the reduction of the k-points grid into the
> > unreducible Brillouin zone, so the previous PW runs must be performed
> with a
> > uniform k-points grid and all k-points weights must be equal to each
> other,
> > i.e. in the k-points card the k-points coordinates must be given manually
> in
> > \emph{crystal} or \emph{alat} or \emph{bohr}, but not with the
> > \emph{automatic} option.
> > Thanks
> >
>
> I think this is correct..
> a good procedure could be first to run a scf calculation using whatever
> symmetrized kpt-mesh. Then you can run a nscf calculation with a suitable
> number of empty bands (according to your needs) and a regular mesh of kpts
> over the whole BZ.
>
> andrea
>
> DMSE, MIT
> Massachusetts
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
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[Pw_forum] k points in epsilon.x

[dev sharma]

Thanks SIr, i will study  Yambo or Sax.
Thanks,
Yours sincerely,
Dev ,
University of Delhi,


On Mon, Oct 12, 2009 at 3:59 PM,  wrote:

> Dear User, for generating a kpoint grid supported by epsilon you can
> use the following small program (for pwscf input you have to specify
> nosym=.true., and KPOINTS crystal)
>
> program kpoints_gen
>
> integer :: ikz, iky, ikx, nk
> real :: weight
> real :: shiftx, shifty, shiftz
>
> read(*,*) nkx, nky, nkz, shiftx, shifty, shiftz
>
> nk=nkx*nky*nkz
> weight=1.0/real(nk)
> write(*,*) nk
> do ikz=1,nkz
> do iky=1,nky
> do ikx=1,nkx
>
> write(*,"(4f15.9)") (real(ikx)-real(1.0)+shiftx)/real(nkx),
> (real(iky)-real(1.0)+shifty)/real(nky), &
>   (real(ikz)-real(1.0)+shiftz)/real(nkz), weight
>
> enddo
> enddo
> enddo
>
>
> end program kpoints_gen
>
>
> BUT I strongly suggest to you to use or the utilities inside SaX (see
> www.sax-project.org) or yambo (www.yambo-code.org) for calculating the
> dielectric constant. epsilon.x is not complete (it does not include the
> nonlocal part of the pseudo potential and is not able to include in the
> calculation the non-local field effects and excitonic effects). If YOU
> WORK WITH SEMICONDUCTORS OR INSULATORS YOU WILL NOT BE ABLE TO COMPARE
> WITH EXPERIMENTS. You should now which kind of RESPONSE you want to
> reproduce.
>
> bests
>
> layla
>
>
>
> Quoting Gabriele Sclauzero :
>
> >
> >
> > dev sharma wrote:
> >> Sir, i want to calculate dielectric constant as a function of
> >> frequency.  I have read the manual And it is written there that
> >> Epsilon.x doesn't support the reduction of the k-points grid into the
> >> unreducible Brillouin zone, so the previous PW runs must be performed
> >> with a uniform k-points grid and all k-points weights must be equal to
> >> each other, i.e. in the k-points card the k-points coordinates must be
> >> given manually in \emph{crystal} or \emph{alat} or \emph{bohr}, but not
> >> with the \emph{automatic} option.
> >
> > In your first mail you were speaking about the automatic keyword as
> > if it was an option
> > for a k-point list to be supplied to epsilon.x. As you have now
> > reported from the manual,
> > epsilon.x does not need a k-point grid, since it uses the k-points
> > from the underlying
> > data produced by the previous pw.x run.
> > For a cubic symmetry system, for instance, you can supply manually a
> > N x N x N mesh of
> > k-points (using crystal option might be the easiest solution, in my
> > opinion), which must
> > provide a good sampling the full BZ (it is not difficult to produce
> > one, see the source
> > code of pwtools/kpoints.f or PW/kpoint_grid.f90).
> > Be careful and check the code does not reduce the mesh by symmetry
> > (which is the default,
> > good behaviour of the code, that in this specific case you want to
> > avoid). Use the nosym
> > option if needed (as written in the manual).
> > You can also try to generate the grid with the automatic option of
> > K_POINTS after setting
> > to true nosym and noinv (see Doc/INPUT_PW.txt), but I'm not sure if
> > this always works.
> >
> >
> > Regards,
> >
> > GS
> >
> >
> >
> >> Thanks
> >>
> >> On Mon, Oct 12, 2009 at 12:40 PM, Gabriele Sclauzero  >> <mailto:sclauzer at sissa.it>> wrote:
> >>
> >>
> >> dev sharma wrote:
> >>  > hi 2 all,
> >>  >
> >>  >  I have one question. In epsilon.x, the k points is not automatic
> >>  > option. Sir, means how to give the K points option i.e. we have
> >> to give
> >>  > only irreducible k points or like for the calculation ='bands' ,
> >> we have
> >>  > give the path (like G{0,0,0}-->X(0.5,0,0)). If we have to give
> the
> >>  > irreducible points , how to calculate those points  can i do
> >> this ,
> >>  > that run the pw.x with a mesh like 4*4*4 grid  and the number of
> k
> >>  > points in the scf output are the required k points
> >>
> >> Never used this utility, so maybe my advice is useless: are you sure
> >> that epsilon.x does
> >> need a k-point grid on input? For what purpose are you using the
> >> program? Do you know what
> >> it computes? If not, please look at the documentation in
> >> Doc/eps_max.tex.
> >>
> >>
> >> GS
> >>
>

[Pw_forum] k points in epsilon.x

[dev sharma]

Sir, i want to calculate dielectric constant as a function of frequency.  I
have read the manual And it is written there that
Epsilon.x doesn't support the reduction of the k-points grid into the
unreducible Brillouin zone, so the previous PW runs must be performed with a
uniform k-points grid and all k-points weights must be equal to each other,
i.e. in the k-points card the k-points coordinates must be given manually in
\emph{crystal} or \emph{alat} or \emph{bohr}, but not with the
\emph{automatic} option.
Thanks

On Mon, Oct 12, 2009 at 12:40 PM, Gabriele Sclauzero wrote:

>
> dev sharma wrote:
> > hi 2 all,
> >
> >  I have one question. In epsilon.x, the k points is not automatic
> > option. Sir, means how to give the K points option i.e. we have to give
> > only irreducible k points or like for the calculation ='bands' , we have
> > give the path (like G{0,0,0}-->X(0.5,0,0)). If we have to give the
> > irreducible points , how to calculate those points  can i do this ,
> > that run the pw.x with a mesh like 4*4*4 grid  and the number of k
> > points in the scf output are the required k points
>
> Never used this utility, so maybe my advice is useless: are you sure that
> epsilon.x does
> need a k-point grid on input? For what purpose are you using the program?
> Do you know what
> it computes? If not, please look at the documentation in Doc/eps_max.tex.
>
>
> GS
>
>
> PS: Please always sign your mails with your name and affiliation. Thanks
>
>
>
> --
>
>
> o  o
> | Gabriele Sclauzero, PhD Student  |
> | c/o:   SISSA & CNR-INFM Democritos,  |
> |via Beirut 2-4, 34014 Trieste (Italy) |
> | email: sclauzer at sissa.it |
> | phone: +39 040 3787 511  |
> | skype: gurlonotturno |
> o  o
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
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[Pw_forum] k points in epsilon.x

[dev sharma]

hi 2 all,

 I have one question. In epsilon.x, the k points is not automatic option.
Sir, means how to give the K points option i.e. we have to give only
irreducible k points or like for the calculation ='bands' , we have give the
path (like G{0,0,0}-->X(0.5,0,0)). If we have to give the  irreducible
points , how to calculate those points  can i do this , that run the
pw.x with a mesh like 4*4*4 grid  and the number of k points in the scf
output are the required k points
 like in a scf out
 number of k points=   8
   cart. coord. in units 2pi/a_0
k(1) = (   0.000   0.000   0.000), wk =   0.0312500
k(2) = (   0.000   0.000   0.2829528), wk =   0.0625000
k(3) = (   0.000   0.000  -0.5659056), wk =   0.0312500
k(4) = (   0.000   0.250   0.000), wk =   0.0625000
k(5) = (   0.000   0.250   0.2829528), wk =   0.0625000
k(6) = (   0.000   0.250  -0.5659056), wk =   0.0625000
k(7) = (   0.000  -0.500   0.000), wk =   0.0312500
k(8) = (   0.000  -0.500   0.2829528), wk =   0.0625000

, means i have 2 give these k points with their weight set to equal to each
other.  And in out of these i have to choose also because like 0 0 0.282 and
0 0 -0.282 will yield the same results ?? M i right ??? Please advice 
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[Pw_forum] fhi2upf.x

[dev sharma]

Dear sir ,
Thanks , I successfully made a UPF format,  Please have a look on the wave
functions i include. Is these correct 

[dev at dev try1]$ /home/dev/espresso-4.0.2/upftools/fhi2upf.x  39-Y.LDA.fhi
read_fhi: assuming abinit format
Pseudopotential without NLCC successfully read
Wavefunction # 1: label, occupancy > 5S. 2
Wavefunction # 2: label, occupancy > 5p, 0
Wavefunction # 3: label, occupancy > 4d, 1
Wavefunction # 4: label, occupancy > 4f, 0
Pseudopotential successfully converted
Output PP file in UPF format :  39-Y.LDA.fhi.UPF

Please have a look. Thanks
Yours sincerely,
Dev ,
University of Delhi,
India

On Sun, Oct 11, 2009 at 12:34 AM, Lorenzo Paulatto wrote:

>
> On Sat, October 10, 2009 20:58, dev sharma wrote:
> >  /home/dev/espresso-4.0.2/upftools/fhi2upf.x  <39-Y.LDA.fhi> 39-Y.LDA.UPF
>
> Dear Dev,
> fhi2upf does not work like that. The correct syntax is:
>  /whatever/fhi2upf.x 39-Y.LDA.fhi
> which would create 39-Y.LDA.fhi.UPF
>
> regards
>
> --
> Lorenzo Paulatto
> SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> skype: paulatz
> www:   http://people.sissa.it/~paulatto/<http://people.sissa.it/%7Epaulatto/>
>
>
>
> 
>  SISSA Webmail https://webmail.sissa.it/
>  Powered by SquirrelMail http://www.squirrelmail.org/
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
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[Pw_forum] fhi2upf.x

[dev sharma]

hi 2 all,

I have read the forum and found that Abinit Norm conserving pseudo potential
(fhi ) can be converted with the upftool fhi2upf.x
I tried it with the command
/home/dev/espresso-4.0.2/upftools/fhi2upf.x  <39-Y.LDA.fhi> 39-Y.LDA.UPF
but it is giving an error in terminal
At line 26 of file fhi2upf.f90 (unit = 1, file = '')
Fortran runtime error: File ' 537 0.76677159662378E+02 0.00E+00
-.3912507999E-01' does not exist.

Sir, How to solve this problem  Please Help.
Thanks
Dev Sharma,
University of Delhi
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[Pw_forum] Re : electro-optic properties

[dev sharma]

Hi 2 All,
i have sent this mail some days ago but i didnt  get any reply from the
forum . Please have a look on my question and advice.
Thanks in advance,
Take care,
Dev sharma,
University of Delhi,

I want to know that can we calculate the dielectric constant , electro-optic
coefficient as a function of external electric field. Like if i want to
increase electric field in Z direction gradually , what is change in
dielectric constant , electro optic properties and non linear optical
properties which parameters to apply ?? which inputs to be added ???

Sir what i think, i have to do the following things

1) Scf with these extra parameters

tefield=.true.,

edir = 3 (Z dierection)
emaxpos= 0.5D0,(it means that electric field is maximum at c/2 where c
is the lattice constant along z axis)

eopreg=0.1D0 (I dident get the Zone meaning)
eamp= 1.9 *(10 raise to power -15) V/m,( only this electric field i
have to vary and calculate optical properties at diffrent values)

2) pw.x with calculation =phonon with above same parameters

3) Ph.x (phonon at gamma)

Please advice,
Thanks,
Take care
Dev Sharma,
Univeristy of Delhi
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[Pw_forum] electro-optic properties

[dev sharma]

Hi 2 All,

I want to know that can we calculate the dielectric constant , electro-optic
coefficient as a function of external electric field. Like if i want to
increase electric field in Z direction gradually , what is change in
dielectric constant , electro optic properties and non linear optical
properties which parameters to apply ?? which inputs to be added ???

Sir what i thaink, i have to do the following things

1) Scf with these extra parameters

tefield=.true.,

edir = 3 (Z dierection)
emaxpos= 0.5D0,(it means that electric field is maximum at c/2 where c
is the lattice constant along z axis)
eopreg=0.1D0 (I dident get the Zone meaning)
eamp= 1.9 *(10 raise to power -15) V/m,( only this electric field i
have to vary and calculate optical properties at diffrent values)

2) pw.x with calculation =phonon with above same parameters
3) Ph.x (phonon at gamma)

Please advice,
Thanks,
Take care
Dev Sharma,
Univeristy of Delhi
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[Pw_forum] epsilon.x

[dev sharma]

Dear  sir,
  and the possibility about calculation of electro-optic properties with
electric filed in phonon code ? Please advice.
Thanks
Dev

On Mon, Sep 28, 2009 at 1:30 PM, Paolo Giannozzi wrote:

> Emine Kucukbenli wrote:
>
> > It is clearly stated there that "the non-local contribution due to the
> > pseudopotential is neglected. Actually the correction to the matrix
> > element that take into account the non-local part of the Hamiltonian
> > is not implemented."
> > So to develop the code for USPP you need to find a way to calculate &
> > add these corrections, I guess.
>
> it is not sufficient. For norm-conserving PP, there is a nonlocal
> contribution to the matrix elements <\psi_i| r | \psi_j> (i /= j)
> that is not accounted for in epsilon.x . This is the meaning of
> the above statement.
>
> For USPP, additional terms have to be added, since only the smooth
> term of |\psi_i> (the one expanded into plane waves) is available.
>
> The correct calculation of matrix elements is actually performed
> in the phonon code and could be in principle imported into
> epsilon.f90.
>
> P.
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
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[Pw_forum] epsilon.x

[dev sharma]

Dear sir,
 Thank you very much sir. The dielectric constant we can even found by
phonon also. I want to know that can we calculate the dielectric constant ,
electro-optic coefficient as a function of external electric field. Like if
i want to increase electric field in Z direction gradually , what is change
in dielectric constant , electro optic properties and non linear optical
properties which parameters to apply ?? which inputs to be added ???
Thanks,
Take care,
Dev Sharma,
University of Delhi,
India

On Mon, Sep 28, 2009 at 1:11 AM, Emine Kucukbenli  wrote:

> Dear Dev,
> I also have never used this feature of the code but Doc directory has
> useful documents when you need answers: Doc/eps_man.tex
> It is clearly stated there that "the non-local contribution due to the
> pseudopotential is neglected. Actually the correction to the matrix
> element that take into account the non-local part of the Hamiltonian
> is not implemented."
> So to develop the code for USPP you need to find a way to calculate &
> add these corrections, I guess. You can check epsilon.f90 to learn
> more..
> emine kucukbenli, Sissa, Italy
>
>
> 
>   SISSA Webmail https://webmail.sissa.it/
>   Powered by Horde http://www.horde.org/
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
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[Pw_forum] epsilon.x

[dev sharma]

Sir,
Problem is that it gives the error with mssg that USPPs are not implement.
What to do in that case. Earlier to one of the answer Lorenzo Paulatto sir
write

The error means that the calculation you are trying to do is not implemented
for USPP (ultra-soft pseudo-potential). Either use norm-conserving only, or
develop it for ultrasoft.

I didnt get how to develop it for ultrasoft  PPs.

Thanks

Dev Sharma,

Univeristy of Delhi



On Sun, Sep 27, 2009 at 1:35 AM, Duy Le  wrote:

> Hi
>  >Is there any way that we can run epsilon.x if we dont have norm
> conserving pseudo-potential.
> I did not do any epsilon.x calculation before, and I don't understand
> what's wrong with non-norm conserving potential? To calculate dielectric
> constants, one needs energy and wavefunction of all states. PWscf provides
> those (Kohn-Sham eigenvalues and eigen wavefunctions), and epsilon.x will do
> it jobs as a post-processing. It would be nice if you or someone can explain
> the problem to me. Thank you.
>
> >I want to run epsilon.x for YVO4 and i dont know how to use ld1.x to make
> a pseudo potential. Please help or advice.
> http://www.quantum-espresso.org/wiki/index.php/QESB09, (Saturday 25) has
> tutorial and lectrure for generating pseudo potential (video available too).
> Give it a try if you really need to generate pseudo potental.
>
> Best,
>
> On Sat, Sep 26, 2009 at 3:14 AM, dev sharma  wrote:
>
>> Hi 2 all,
>>
>>  Is there any way that we can run epsilon.x if we dont have norm
>> conserving pseudo-potential. I want to run epsilon.x for YVO4 and i dont
>> know how to use ld1.x to make a pseudo potential. Please help or advice.
>>
>> Thanks in advance,
>> Dev Sharma,
>> University of Delhi,
>>
>>
>>
>>
>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>
>
> --
> --
> Duy Le
> PhD Student
> Department of Physics
> University of Central Florida.
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
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[Pw_forum] epsilon.x

[dev sharma]

Hi 2 all,

 Is there any way that we can run epsilon.x if we dont have norm conserving
pseudo-potential. I want to run epsilon.x for YVO4 and i dont know how to
use ld1.x to make a pseudo potential. Please help or advice.

Thanks in advance,
Dev Sharma,
University of Delhi,
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[Pw_forum] problem in phonon in prallel

[dev sharma]

Hi,

 when i am running the same file with the following inputs , it is running
well

phonons at gamma
 
  tr2_ph=1.0e-10,
  prefix='yvo',
  trans=.false.,
  epsil=.true.,
  amass(1)= 44.995,
  amass(2)= 50.9415,
  amass(3)=15.9994,
  outdir = '/home/devsharma/work/newscvo/temp',
  fildyn='yvo.dyn1',
 /
0.0 0.0 0.0

means there is some problem in inputs. Any comment on the extra parameters i
gave in previous file i.e. fpol and elop.

Thanks
sincerly,
Dev Sharma,
University  of Delhi,
~


~
On Fri, Sep 25, 2009 at 11:03 AM, dev sharma  wrote:

> hi 2 all,
>  i have done scf , phonon  and the running ph.x in parallel for some
> optical properties. my programme stops without giving any error in the
> ph.out file and without any CRASH. My input file is listed below. Please
> help.
> Thanks in advance.
> phonons at gamma
>  
>   tr2_ph=1.0e-10,
>   prefix='yvo',
>fpol=.true.,
>trans=.false.,
>   epsil=.true.,
>   elop=.true.,
>   amass(1)= 44.995,
>   amass(2)= 50.9415,
>   amass(3)=15.9994,
>   outdir = '/home/devsharma/work/newscvo/temp',
>   fildyn='yvo.dyn1',
>  /
> 0.0 0.0 0.0
>
> FREQUENCIES
> 65
> 7.889e+14
> /
> /
> 4.389e+14
>
> and mssg in terminal is coming
>
> [devsharma at headnode newscvo]$ [headnode.du.ac.in:6309] *** An error
> occurred in MPI_Allreduce
> [headnode.du.ac.in:6309] *** on communicator MPI COMMUNICATOR 28 SPLIT
> FROM 4
> [headnode.du.ac.in:6309] *** MPI_ERR_TRUNCATE: message truncated
> [headnode.du.ac.in:6309] *** MPI_ERRORS_ARE_FATAL (your MPI job will now
> abort)
> --
> mpirun has exited due to process rank 1 with PID 6309 on
> node headnode.du.ac.in exiting without calling "finalize". This may
> have caused other processes in the application to be
> terminated by signals sent by mpirun (as reported here).
>
> --
> and the output file runs upto
>
>
>  Representation52  1 modes - To be done
>  PHONON   :  0m41.95s CPU time, 2m31.11s wall time
>
>
>  Alpha used in Ewald sum =   1.
>
>  Frequency Dependent Polarizability Calculation
>
> and after here it stops.
>
>
> Please help,
>
> sincerly,
> Dev Sharma,
> Univeristy of Delhi
>
>
>
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[Pw_forum] problem in phonon in prallel

[dev sharma]

hi 2 all,
 i have done scf , phonon  and the running ph.x in parallel for some optical
properties. my programme stops without giving any error in the ph.out file
and without any CRASH. My input file is listed below. Please help.
Thanks in advance.
phonons at gamma
 
  tr2_ph=1.0e-10,
  prefix='yvo',
   fpol=.true.,
   trans=.false.,
  epsil=.true.,
  elop=.true.,
  amass(1)= 44.995,
  amass(2)= 50.9415,
  amass(3)=15.9994,
  outdir = '/home/devsharma/work/newscvo/temp',
  fildyn='yvo.dyn1',
 /
0.0 0.0 0.0

FREQUENCIES
65
7.889e+14
/
/
4.389e+14

and mssg in terminal is coming

[devsharma at headnode newscvo]$ [headnode.du.ac.in:6309] *** An error occurred
in MPI_Allreduce
[headnode.du.ac.in:6309] *** on communicator MPI COMMUNICATOR 28 SPLIT FROM
4
[headnode.du.ac.in:6309] *** MPI_ERR_TRUNCATE: message truncated
[headnode.du.ac.in:6309] *** MPI_ERRORS_ARE_FATAL (your MPI job will now
abort)
--
mpirun has exited due to process rank 1 with PID 6309 on
node headnode.du.ac.in exiting without calling "finalize". This may
have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).

--
and the output file runs upto


 Representation52  1 modes - To be done
 PHONON   :  0m41.95s CPU time, 2m31.11s wall time


 Alpha used in Ewald sum =   1.

 Frequency Dependent Polarizability Calculation

and after here it stops.


Please help,

sincerly,
Dev Sharma,
Univeristy of Delhi
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[Pw_forum] from electrons : error # 1 charge is wrong

[dev sharma]

Thanks Sir,
Its neel here but i use my friend  Dev Sharma's email Id also because gmail
shows all reply in one window :):)
thank you very much sir,

Neel,
University of Delhi


On Thu, Sep 24, 2009 at 3:45 PM, Lorenzo Paulatto  wrote:

> In data 24 settembre 2009 alle ore 12:03:02, dev sharma
>  ha scritto:
>
> > Dear Sir,
> >  what i was find in my output file  ,  is that  the structure is
> > metallic and asking for smearing and nosym see output below. I am doing
> > calculation on ZnO doped with N, with one Zn replaced by N. Sir any
> > comment or
> > suggestion on this as ZnO is a insulator with band gap 3.32 eV approx.
> > And when i am giving the smearing and set nosym=.true., the error is
> > removed and positions are being releaxed.
>
> I'm not sure I've understood your problem correctly, but in general, if
> you replace an atom with another there is no guarantee that the resulting
> crystal will still be insulator!
>
> In particular, by replacing a Zn (12 electrons in valence) with a Nitrogen
> (5 electrons in valence) you will change the parity of the total number of
> electrons in the cell: if before you had an even number of electrons than
> it will become odd, i.e. if before you had an insulator than you will have
> a conductor. Keep in mind that you're not just replacing *one* atom,
> you're replacing one atom *per unit cell*.
>
> best regards
>
> P.S. I'm confused... are you Neel Sing?
>
>
> --
> Lorenzo Paulatto
> SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> skype: paulatz
> www:   http://people.sissa.it/~paulatto/<http://people.sissa.it/%7Epaulatto/>
>
> *** save italian brains ***
>  http://saveitalianbrains.wordpress.com/
> ___
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> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
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[Pw_forum] from electrons : error # 1 charge is wrong

[dev sharma]

Dear Sir,
 what i was find in my output file  ,  is that  the structure is  metallic
and asking for smearing and nosym see output below. I am doing  calculation
on ZnO doped with N, with one Zn replaced by N. Sir any comment or
suggestion on this as ZnO is a insulator with band gap 3.32 eV approx. And
when i am giving the smearing and set nosym=.true., the error is removed and
positions are being releaxed.


 Program PWSCF v.4.0.2  starts ...
 Today is 24Sep2009 at 15:13:53

 Parallel version (MPI)

 Number of processors in use:   4
 R & G space division:  proc/pool =4

 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW

 Current dimensions of program pwscf are:
 Max number of different atomic species (ntypx) = 10
 Max number of k-points (npk) =  4
 Max angular momentum in pseudopotentials (lmaxx) =  3
 Message from routine setup:
 the system is metallic, specify occupations
 Message from routine setup:
 Dynamics, you should have no symmetries


Thanks In Advance,
Neel Singh ,
University of Delhi,
India



On Thu, Sep 24, 2009 at 1:41 PM, Lorenzo Paulatto  wrote:

> Dear Neel,
> I only wish to add one remark to what has been already said by Sreekar and
> Gabriele.
>
> > ecutwfc = 40.0
>
> you have specified ecutwfc, but not ecutrho, which will be set to
> 4*ecutwfc=160Ry. Nevertheless, as you are using ultrasoft pseudopotential
> your choice is not very wise; you can probably decrease ecutwfc a bit
> (like 25-30%), but your definitely should increase ecutrho consistently
> (about 8-12 times ecutwfc).
>
> best regards.
>
> --
> Lorenzo Paulatto
> SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> skype: paulatz
> www:   http://people.sissa.it/~paulatto/
>
> *** save italian brains ***
>  http://saveitalianbrains.wordpress.com/
> ___
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> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
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[Pw_forum] thin film construction

[dev sharma]

Dear SIr,

is XCRYSDEN have any option like we can cut 100 or 110 plane  and add vaccum
to it to build a slab-vacuum system ???
Dev Sharma,
University of Delhi

On Fri, Sep 18, 2009 at 7:56 AM, xirainbow  wrote:

> Dear dev sharma?
> The following is a example about monolayer graphene with a vacuum about 10
> Angstrom.
> You can find that there is a large distance between neighboring layer with
> Xcrystden, which is the vacuum.
> For more information about this graphene example, you can visit
> http://blog.sina.com.cn/s/blog_5f15ead20100c9fu.html
>
> "*
>  ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** calculation = 'scf' ,
>  ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** restart_mode =
> 'from_scratch' ,
>  ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** outdir =
> '/root/tmp' ,
>  ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** pseudo_dir =
> '/home/raman/espresso-4.0.4/pseudo' ,*
>  /
>  *
>  ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ibrav =
> 4,
>  ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** celldm(1) =
> 4.608737,
>  ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** celldm(3) =
> 4.53,
>  ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** nat
> = 2,
>  ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ntyp
> = 1,
>  ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ecutwfc =
> 60.D0 ,
>  **/
>  **
>  ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** conv_thr = 1.D-8
> ,
>  ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** mixing_beta = 0.3D0 ,
>  **/
> ATOMIC_SPECIES
>  ** ** ** C ** ** 12.0 ** C.pz-rrkjus.UPF
> ATOMIC_POSITIONS crystal
>  ** ** ** C ** ** ** ** ** 0.0 ** ** ** 0.0 ** ** **
> 0.0 ** ** ** 1 ** 1 ** 1
>  ** ** ** C ** ** ** ** ** 0.3 ** ** -0.3 ** ** **
> 0.00000 ** ** ** 1 ** 1 ** 1
> K_POINTS automatic
>  ** 22 22 1 ** ** 0 0 0*"*
>
>
>
>
> *
>
> On Thu, Sep 17, 2009 at 5:45 PM, dev sharma  wrote:
>
>> Dear Sir,
>>  Like i want to make films of ZnO, then should i make a 2*2*2 supercell of
>> ZnO and put vacuum in between two layers ???  It means we are using two mono
>> layers seprated by vacuum ??? and Sir, how we will put vaccum between two
>> layers means which inputs to study? Sir ZnO is ibrav=4, and if i will
>> put vacuum between supercell will the ibrav=4 not change ???   Is there any
>> example/material to study related or any such problem in forum ??
>> Thanks ,
>> With regards,
>> Dev Sharma,
>> Univeristy of Delhi
>>
>>
>
> 
> Hui Wang
> School of physics, Nankai University, Tianjin, China
>
> ___
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[Pw_forum] How can I search the mail list archive?

[dev sharma]

hi dear
here is the link

http://www.democritos.it/cgi-bin/htsearch?restrict=;exclude=;method=and;format=builtin-long;sort=score;words=from%20cdiaghg%20%3A%20error%20%23%20%20%20%20%20%20%20363;page=1


whatever you want to search , type that in refine search and press search
button.

Take Care
Dev Sharma,
Univereity of Delhi

On Fri, Sep 18, 2009 at 9:51 AM, Haowei Peng  wrote:

> sorry for this problem..but i fail to find the website
> thanks a lot...
>
>
> --
> Haowei Peng
> Northwestern University
> Department of Physics & Astronomy
> 2145 Sheridan Rd.
> Evanston, IL 60208-3112
>
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[Pw_forum] thin film construction

[dev sharma]

Dear Sir,
 Like i want to make films of ZnO, then should i make a 2*2*2 supercell of
ZnO and put vacuum in between two layers ???  It means we are using two mono
layers seprated by vacuum ??? and Sir, how we will put vaccum between two
layers means which inputs to study? Sir ZnO is ibrav=4, and if i will
put vacuum between supercell will the ibrav=4 not change ???   Is there any
example/material to study related or any such problem in forum ??
Thanks ,
With regards,
Dev Sharma,
Univeristy of Delhi

On Wed, Sep 16, 2009 at 11:22 PM, Stefano Baroni  wrote:

>
> On Sep 16, 2009, at 7:34 PM, dev sharma wrote:
>
> hi 2 all,
>
> I am somewhat confused about construction of a film. like whenever we
> calculate the band gap of a unit cell of any system and 2*2*2 supercell  of
> that system we get the same value whereas when one moves from nano regime to
> larger scale the band gap should decrease. It means that the unit cell is
> treated as crystal.So, if i construct a film , by taking it as 2*2*1
> supercell, it will again consider it as sum of crystals and will yield the
> same results ?  Hope so that my question is clear ..
>
>
> Not to me ...
>
> How to make a structure of  film ???
>
>
> using supercells "intercalated" with vacuum, the same way you would to
> simulate a surface. Only, in this case the thickness of the slab is not an
> artifact of the model, but corresponds to the physical thickness of the film
> (if the film is thin enough to be simulated with a supercell)
>
> SB
>
> Thanks in advance.
> With regards,
> Dev Sharma
> ___
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> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /
> stefanobaroni (skype)
>
> La morale est une logique de l'action comme la logique est une morale de la
> pens?e - Jean Piaget
>
> Please, if possible, don't  send me MS Word or PowerPoint attachments
> Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html
>
>
>
>
>
>
>
>
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[Pw_forum] problem with projwfc.x

[dev sharma]

Dear Sir,
hi
BaTiO3.pdos_atm#2(Ti)_wfc#1(s)--> giving 3s states contribuition
BaTiO3.pdos_atm#2(Ti)_wfc#2(p)-->  giving 3p states contribution,
/
/
and is this understanding right ???

Dev


On Mon, Sep 14, 2009 at 8:14 PM, Lorenzo Paulatto  wrote:

> In data 14 settembre 2009 alle ore 16:19:53, dev sharma
>  ha scritto:
> > and my 4p states contribution has been not calculted beacuse my energies(
> > may be excited depending upon the structure)  are not upto those level.
>
> Not really, the 4P wavefunction has been used to generate the local
> potential, hence it does not have an associated projector.
>
> You can find more details on what the local potential is and why it does
> not have projectors in the pseudo-gen guide from Paolo Giannozzi, which
> you can find (the guide, not Paolo) in the atomic_doc directory of the QE
> distribution.
>
> regards
>
>
> --
> Lorenzo Paulatto
> SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> skype: paulatz
> www:   http://people.sissa.it/~paulatto/<http://people.sissa.it/%7Epaulatto/>
>
> *** save italian brains ***
>  http://saveitalianbrains.wordpress.com/
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[Pw_forum] problem with projwfc.x

[dev sharma]

Nicholas E. Singh-Miller and  Lorenzo Paulatto sir,

 I am confused in 1 in the BaTiO3.pdos_atm#2(Ti)_wfc#1(s),
if this 1 in the wfc#1(s), is not the shell quantum number   and it is an
index that runs over the number of atomic wave functions , that means what i
understood is that
since i have
 3S  3  0  2.00
> 3P  3  1  6.00
> 3D  3  2  2.00
> 4S  4  0  2.00
> 4P  4  1  0.00
 in my pseudo potential of Ti
the
BaTiO3.pdos_atm#2(Ti)_wfc#1(s)--> giving 3s states contribuition
> BaTiO3.pdos_atm#2(Ti)_wfc#2(p)-->  giving 3p states contribution,
> BaTiO3.pdos_atm#2(Ti)_wfc#3(s)--> giving 4s states contribution
> BaTiO3.pdos_atm#2(Ti)_wfc#4(d)--> giving 3d states contribution

and my 4p states contribution has been not calculted beacuse my energies(
may be excited depending upon the structure)  are not upto those level.

Am i correct

Please help
Thanks.



On Mon, Sep 14, 2009 at 6:10 PM, Lorenzo Paulatto  wrote:

> In data 14 settembre 2009 alle ore 14:11:34, Neel Singh
>  ha scritto:
>
> Dear Neel,
>
>
> > in which the  valance states are
> > 3S  3  0  2.00
> > 3P  3  1  6.00
> > 3D  3  2  2.00
> > 4S  4  0  2.00
> > 4P  4  1  0.00
>
> >  i have a question that how we are getting 1s and 2p states as we have
> > used the pseudo potentials.
>
> You cannot, but you don't need to either. The pseudopotential
> approximation uses the froze-core approximation: the occupation of core
> states is exactly the same as in the isolated atoms.
>
> > And the second one that Ti has 22 electrons,
>
> It has only 12 electrons in valence, and only if you consider 3s and 3p to
> be valence. Pseudopotential calculations only use valence electrons.
>
> > how we can get Ti4d as the
> > configuration is 4s2 3d2.
>
> You cannot, because there is no 4d wavefunction in the pseudopotential
> file the code has no way to project the crystal wavefunctions on it. You
> can add a projector for the 4d wavefunction while generating the pseudo,
> but you would get a much slower pseudopotential. You could also modify the
> code to read additional projectors from somewhere and use them in projwfc,
> but you would have to do it yourself. The GIPAW may do something like this
> internally, but I don't know the details.
>
> But are you sure you do want it? The 4d electron in Titanium, in the DFT
> framework, has an energy higher than 5s 5p 6s and 6p; actually it is not
> even a bound state!
>
> best regards
>
> --
> Lorenzo Paulatto
> SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> skype: paulatz
> www:   http://people.sissa.it/~paulatto/
>
> *** save italian brains ***
>  http://saveitalianbrains.wordpress.com/
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[Pw_forum] K Points and Band structures

[dev sharma]

And also Dear, recently, Summer school on *Materials modeling from first
principles: theory and practice*, ICMR, University of California at Santa
Barbara, July 19-31, 2009 was held for Quantum Espresso, and the slides and
video lectures are given at link
http://www.quantum-espresso.org/wiki/index.php/QESB09

My advise is that please have a look on the slides, as they are very useful.

Take Care.

On Fri, Sep 11, 2009 at 5:15 PM, Shaptrishi Sharma wrote:

> Hi QEs users,
>
> Can anybody please help me in understanding what are the k points ?? I have
> read books a lot but its difficult to understand.
>
> And also  how do we choose k points while performing a band structure
> calculation in quantum espresso when we are having 330 atoms.
>
> Thanks
>
> S
>
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[Pw_forum] K Points and Band structures

[dev sharma]

Dear Shaptrishi Sharma,
 I am also a student like you and what i have understood, what is K points,
is as follows.

We know that charge density is given by

?(r) =  ?i=1 Ne/2 |?i(r)|2

 with the Bloch theorem we can write as

?= ?n=1 Ne/cell ? d3k|?kn(r)|2

 but since the integration is a continuous quantity, we choose the K point
mesh in the Brillouin Zone  and we have

?= ?n=1 Nb (2?)3/V ? (k ? mesh in BZ)  d3k|?kn(r)|2

Where  ?kn(r)= eik.r ?(G=reciprocal Lattice vector) Ckn[eiG.r/V(1/2)]
 And the term in bracket is the plane wave basis

and for visualization, what u can do, make any structure, open with Xcrysden
,and go to tools --> K-path selection, there the BZ of your structure will
be displayed, with some high symmetry K points (dots).

Dear Shaptrishi Sharma, also a lot of times they have asked you to provide
your full affilation. Please Do it.

To all my guides, in the forum, I may be wrong at any point above, if so
please correct me as my group is totally experimental and its my own
understanding.

Dev Sharma,

University of Delhi


On Fri, Sep 11, 2009 at 5:29 PM, Stefano de Gironcoli wrote:

> Shaptrishi Sharma wrote:
> > Hi QEs users,
> >
> > Can anybody please help me in understanding what are the k points ?? I
> > have read books a lot but its difficult to understand.
> Please ask to any solid state physicist nearby.
>
> > And also  how do we choose k points while performing a band structure
> > calculation in quantum espresso when we are having 330 atoms.
> If you still have QE specific doubts after you have understood Bloch
> theorem, Real and Reciprocal Space lattices, Brilloun Zone and the like
> please  formulate them again, trying to be specific.
> > Thanks
> > S
> Please provide your affilaition.
>
> Best regards,
>
> Stefano de Gironcoli - SISSA and DEMOCRITOS
>
> > 
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
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[Pw_forum] problem with charge density with xcrysden

[dev sharma]

Dear Sir,

 as suggested by Prasenjit Sir, when i removed the lies  from

 Program POST-PROC v.4.0.2  starts ...
 Today is 11Sep2009 at 12:54:29

not upto

Reading data from file  yvocharge

but upto
BEGIN_BLOCK_DATAGRID_3D.

and then open with XCrysden, the Data grid option is ok. and i can visualize
iso surface.  and one more doubt sir,
the xcrysden terminal on import of .xsf file is showing the mssg .

Number of Atoms:  0
Number of Frames: 0
Estimated number of bonds = 0
sInfo(dim) = 0; periodic(dim) = 0

Is it ok ???
 Thanks a lot 2 all of you.
Dev sharma,




On Fri, Sep 11, 2009 at 2:44 PM, Gabriele Sclauzero wrote:

>
> Prasenjit Ghosh wrote:
> > You remove the following lines & try seeing it in xcrysden:
> >
> > Program POST-PROC v.4.0.2  starts ...
> >  Today is 11Sep2009 at 12:54:29
> >
> >  Check: negative/imaginary core charge=   -0.090.00
> >
> >  negative rho (up, down):  0.188E+00 0.000E+00
> >
> >  Calling punch_plot, plot_num =   0
> >  Writing data to file  yvocharge
> >  Reading data from file  yvocharge
>
> I think these lines are not the problem. In my version of Xcrysden (1.5.17)
> I could read
> successfully an XSF file including the pp.x information shown here above.
> I could also visualize the 3D data contained in a file produced with the
> same options of Dev,
>  >  >  
>  >  >   nfile = 1
>  >  >  filepp(1) = 'yvocharge'
>  >  >   weight(1) = 1.0
>  >  >iflag = 3
>  >  >   output_format = 5,
>  >  >  /
>
> so I think he has a problem with his installation of pw.x or xcrysden.
>
> GS
>
>
> >
> > 2009/9/11 shypirate mailto:shypirate at gmail.com>>
> >
> > it definitely can not be used as input file for  xcrysden.
> > try to use the data included in "BLOCK_DATAGRID_3D" section
> >
> >
> > 2009-09-11
> >
> 
> > shypirate
> >
> 
> > ** dev sharma
> > *?* 2009-09-11  16:53:38
> > ** PWSCF Forum
> > *???*
> > *???* Re: [Pw_forum] problem with charge density with xcrysden
> > Dear sir, my.xsf file is below
> >
> > Program POST-PROC v.4.0.2  starts ...
> >  Today is 11Sep2009 at 12:54:29
> >
> >  Check: negative/imaginary core charge=   -0.090.00
> >
> >  negative rho (up, down):  0.188E+00 0.000E+00
> >
> >  Calling punch_plot, plot_num =   0
> >  Writing data to file  yvocharge
> >  Reading data from file  yvocharge
> >  CRYSTAL
> >  PRIMVEC
> > 7.1183005140.00.0
> > 0.07.1183005140.0
> > 0.00.06.289300454
> >  PRIMCOORD
> >   24   1
> > Y 0.05.3387253560.786162553
> > /
> > /
> > O 1.3111908685.3387253562.835216639
> > BEGIN_BLOCK_DATAGRID_3D
> > 3D_PWSCF
> > DATAGRID_3D_UNKNOWN
> >   61  61  49
> >   0.00  0.00  0.00
> >   7.118301  0.00  0.00
> >   0.00  7.118301  0.00
> >   0.00  0.00  6.289300
> >   0.19131E-01  0.18756E-01  0.17478E-01  0.15613E-01  0.13484E-01
> > 0.11234E-01
> > /
> > /
> >  0.93736E-02  0.11234E-01  0.13484E-01  0.15613E-01  0.17478E-01
> > 0.18756E-01
> >   0.19131E-01
> > END_DATAGRID_3D
> > END_BLOCK_DATAGRID_3D
> >  Plot Type: 3D Output format: XCrySDen
> >
> > thanks.
> >
> > On Fri, Sep 11, 2009 at 2:14 PM, Gabriele Sclauzero
> > mailto:sclauzer at sissa.it>> wrote:
> >
> > Dear Dev,
> >
> > dev sharma wrote:
> >  > hi 2 all,
> >  >  I am trying to plot the charge density with the XCrysden,
> > but when i am
> >  > opening's XSF(file--> open structure--> open XSF(xcryden
> > structure
> >  > file)) file , generated by my calculations, it is showing the
> > structure
> >  > of my system. And i am not getting the   option tools--> DATA
> > GRID as
> >  > ready. Please help or

[Pw_forum] problem with charge density with xcrysden

[dev sharma]

Dear sir, my.xsf file is below

Program POST-PROC v.4.0.2  starts ...
 Today is 11Sep2009 at 12:54:29

 Check: negative/imaginary core charge=   -0.090.00

 negative rho (up, down):  0.188E+00 0.000E+00

 Calling punch_plot, plot_num =   0
 Writing data to file  yvocharge
 Reading data from file  yvocharge
 CRYSTAL
 PRIMVEC
7.1183005140.00.0
0.07.1183005140.0
0.00.06.289300454
 PRIMCOORD
  24   1
Y 0.05.3387253560.786162553
/
/
O 1.3111908685.3387253562.835216639
BEGIN_BLOCK_DATAGRID_3D
3D_PWSCF
DATAGRID_3D_UNKNOWN
  61  61  49
  0.00  0.00  0.00
  7.118301  0.00  0.00
  0.00  7.118301  0.00
  0.00  0.00  6.289300
  0.19131E-01  0.18756E-01  0.17478E-01  0.15613E-01  0.13484E-01
0.11234E-01
/
/
 0.93736E-02  0.11234E-01  0.13484E-01  0.15613E-01  0.17478E-01
0.18756E-01
  0.19131E-01
END_DATAGRID_3D
END_BLOCK_DATAGRID_3D
 Plot Type: 3D Output format: XCrySDen

thanks.

On Fri, Sep 11, 2009 at 2:14 PM, Gabriele Sclauzero wrote:

> Dear Dev,
>
> dev sharma wrote:
> > hi 2 all,
> >  I am trying to plot the charge density with the XCrysden, but when i am
> > opening's XSF(file--> open structure--> open XSF(xcryden structure
> > file)) file , generated by my calculations, it is showing the structure
> > of my system. And i am not getting the   option tools--> DATA GRID as
> > ready. Please help or advice ?? Thankful to all of you. What i did is
> > listed below.
>
> Have you had a look inside your .xsf file? How does it look? Does it
> actually contain the
> DATAGRID block? Is it complete? Please supply more information!
>
> Regards,
>
> GS
>
>
> > I run my input file with command
> > /home/physics/espresso-4.0.2/bin/pp.x   density.xsf
> > and inputs of density.in <http://density.in> are
> >  
> >   prefix  = 'yvo'
> >  outdir  = '/home/physics/work/yvo/temp/',
> > filplot = 'yvocharge'
> >   plot_num= 0
> >  /
> >  
> >   nfile = 1
> >  filepp(1) = 'yvocharge'
> >   weight(1) = 1.0
> >iflag = 3
> >   output_format = 5,
> >  /
> >
> > with regards,
> > Dev Sharma,
> > University of Delhi,
> >
> >
> > 
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
> --
>
>
> o  o
> | Gabriele Sclauzero, PhD Student  |
> | c/o:   SISSA & CNR-INFM Democritos,  |
> |via Beirut 2-4, 34014 Trieste (Italy) |
> | email: sclauzer at sissa.it |
> | phone: +39 040 3787 511  |
> | skype: gurlonotturno |
> o  o
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[Pw_forum] problem with charge density with xcrysden

[dev sharma]

hi 2 all,
 I am trying to plot the charge density with the XCrysden, but when i am
opening's XSF(file--> open structure--> open XSF(xcryden structure file))
file , generated by my calculations, it is showing the structure of my
system. And i am not getting the   option tools--> DATA GRID as ready.
Please help or advice ?? Thankful to all of you. What i did is listed below.
I run my input file with command
/home/physics/espresso-4.0.2/bin/pp.x   density.xsf
and inputs of density.in are
 
  prefix  = 'yvo'
 outdir  = '/home/physics/work/yvo/temp/',
filplot = 'yvocharge'
  plot_num= 0
 /
 
  nfile = 1
 filepp(1) = 'yvocharge'
  weight(1) = 1.0
   iflag = 3
  output_format = 5,
 /

with regards,
Dev Sharma,
University of Delhi,
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[Pw_forum] problem with monoclinic cell with ibrav=0

[dev sharma]

hi 2 all,
 I was trying to  draw the monoclinic structure of KY(PO3)4, potassium
yttrium polyphosphate,  with ibrav=0 and i have made it almost. The problem
in my structure is that it is making an extra bond b/w Potassium and
Yttrium  instead of that bond between Potassium and oxygen . All the atoms
are at their positions   but only two bond are swapped.  Means both the
bonds should be in b/w Potassium and oxygen instead of Potassium and
Yttrium.  Please help or give advice. The Details are as follows.
Thanks A lot in advance,



Crystal data

KY(PO3)4
Mr = 443.89
Monoclinic, P21
a = 7.2244 (3) A
b = 8.2825 (3) A
c = 7.854 (4) A
beta = 91.735 (3)
V = 469.7 (2) A3

 My Input file is

/
/

 ibrav=0
   nat=36
 ntyp=4
  ecutwfc=35.0
  ecutrho=200.0,
 occupations = 'fixed'
  /

  /
/
ATOMIC_SPECIES
   /
ATOMIC_POSITIONS {crystal}
K0.270300  0.456600  0.718800
K0.729700   0.956600   0.281200
Y0.237040  0.758970  0.242450
Y0.762960  0.258970  0.757550
P0.4367  0.3830  0.0947
P0.5633  0.8830  0.9053
P0.0994  0.1755  0.0978
P0.9006  0.6755  0.9022
P0.9982  0.4085  0.3809
P0.0018  0.9085  0.6191
P0.6161  0.5114  0.3992
P0.3839  0.0114  0.6008
O0.3212  0.5292  0.0721
O0.6788  0.0292  0.9279
O0.5736  0.3558  0.9613
O0.4264  0.8558  0.0387
O0.3126  0.2261  0.1093
O0.6874  0.7261  0.8907
O0.5360  0.3706  0.2789
O0.4640  0.8706  0.7211
O0.0239  0.2062  0.9224
O0.9761  0.7062  0.0776
O0.0880  0.0105  0.1732
O0.9120  0.5105  0.8268
O0.9924  0.2991  0.2159
O0.0076  0.7991  0.7841
O0.1660  0.5100  0.3846
O0.8340  0.0100  0.6154
O0.9663  0.3109  0.5348
O0.0337  0.8109  0.4652
 O0.8245  0.5225  0.3407
O0.1755  0.0225  0.6593
O0.5258  0.6648  0.3514
 O0.4742  0.1648  0.6486
O0.6118  0.4535  0.5773
O0.3882  0.9535  0.4227
 K_POINTS {automatic}
4 5 4 1 1 1
CELL_PARAMETERS
13.652137417403690.000.00
 0.00   15.651656630259410.00
 -0.449366027724980.00   14.83510473548868


With regards,
Dev Sharma
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[Pw_forum] Titanium atomic positions

[dev sharma]

hi ,
If your problem is solved then it is good, otherwise use the following
co-ordinates

coordinates --> atmoic positions{bohr}

Ti  0.003.219204586351402.21041264840500

Ti  2.787912952203041.609602293175706.63123794521501
  and if you want cell vectors also then these are,

cell vectors

   5.575825904406090.000.00

  -2.787912952203044.828806880295010.00

   0.000.008.84165059362001

Gud luck,
Dev Sharma

On Wed, Sep 2, 2009 at 7:36 PM, Bertrand SITAMTZE  wrote:

>
> Dear all,
>
> Titanium belongs to the hexagonal P63/mmc (n? 194) space group. I would
> like somebody to confirm that my attached
> input section concerning the bravais lattice and specially the atomic
> positions are good.
>
> 
> ibrav=4
> celldm(1)=5.576203
> celldm(3)=1.587874
> nat=2
> ntyp=1
> ecutwfc=40.0
> /
> 
> diagonalization='cg'
> /
> ATOMIC_SPECIES
> Ti 47.867 Ti.pw91-nsp-van.UPF
> ATOMIC_POSITIONS
> Ti 0.  0.  0.2500
> Ti 0.  0.  0.7500
> K_POINTS automatic
> 8 8 4 0 0 0
>
>
> Best regards
>
> *
> Bertrand SITAMTZE
> PhD student
> Department of Physics
> University of Yaound? I-Cameroon
> ***
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
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[Pw_forum] problem in DOS caluclattion

[dev sharma]

Dear sir,

 In my structure , number of electrons= 192.00 and in my calculations
=bands, I have already given nbnd= 115,  which is greater then nelect/2 i.e.
96 but for the band structure. I want to know that  for PDOS whether , i
have to give nbnd in scf /nscf file ???
Thanks in advance,

Dev Sharma

On Thu, Sep 3, 2009 at 1:11 PM, Stefano de Gironcoli wrote:

> Have you calculated enough bands ?
> You can use nbnd variable in system  namelist in order to change the
> default value.
> Stefano de Gironcoli - SISSA and DEMOCRITOS
>
> dev sharma wrote:
> > Hi 2 All,
> >
> >  I have calculated the band structure of my system  with occupancy
> > =fixed as it is insulator. Then i tried to calculated  LDOS and PDOS
> > of the system using projwfc.x. But when i am plotting my total DOS
> > i.e. the file "prefix.pdos_tot" , i am getting the DOS  only
> > corresponding to valance band. The conduction  band peaks are missing.
> > Means i am getting the
> > # E (eV)  dos(E)pdos(E)
> > -15.000  0.916E-07  0.915E-07
> > /
> > /
> > 7.210  0.585E-04  0.582E-04
> >
> > i.e. the energy range is Emin=-15 to  Emax=7 ev, whereas my input file
> > for projwfc is listed below, where i have given my Emax=15,
> > 
> > prefix='yvo',
> > outdir='/home/physics/work/yvo/temp',
> > ngauss=0,
> > degauss=0.02,
> > DeltaE=0.01,
> > Emin=-15,
> > Emax=15,
> > /
> >
> > Please help. Thankful to all of you.
> >
> > Dev Sharma,
> >  University of delhi
> > 
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
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[Pw_forum] problem in DOS caluclattion

[dev sharma]

Hi 2 All,

 I have calculated the band structure of my system  with occupancy =fixed as
it is insulator. Then i tried to calculated  LDOS and PDOS of the system
using projwfc.x. But when i am plotting my total DOS i.e. the file
"prefix.pdos_tot" , i am getting the DOS  only corresponding to valance
band. The conduction  band peaks are missing. Means i am getting the
# E (eV)  dos(E)pdos(E)
-15.000  0.916E-07  0.915E-07
/
/
7.210  0.585E-04  0.582E-04

i.e. the energy range is Emin=-15 to  Emax=7 ev, whereas my input file for
projwfc is listed below, where i have given my Emax=15,

prefix='yvo',
outdir='/home/physics/work/yvo/temp',
ngauss=0,
degauss=0.02,
DeltaE=0.01,
Emin=-15,
Emax=15,
/

Please help. Thankful to all of you.

Dev Sharma,
 University of delhi
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[Pw_forum] problem in parallel running

[dev sharma]

Thank you very much sir,I have found my mistake. And will take care in
future also.

With regards,
Dev

On Mon, Aug 24, 2009 at 2:48 PM, Paolo Giannozzi wrote:

> dev sharma wrote:
>
> > pseudo_dir = '/home/devshama/pseudo/',
>
> > Yes, /Y.pbe-nsp-van.UPF is present there in
> > /home/devsharma/pseudo/.
>
> do you know the game "Find the differences", in which you
> have two apparently equal pictures differing just for a few
> details? Find the difference. There is one.
>
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
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[Pw_forum] problem in parallel running

[dev sharma]

Sure Sir : )
My Input file is listed below
 
calculation='scf',
restart_mode='from_scratch',
prefix='yvo',
wf_collect=.true.,
pseudo_dir = '/home/devshama/pseudo/',
outdir='/home/devsharma/work/yvo/temp'
 /
 
ibrav =6, a=7.118300514, b= 7.118300514, c=6.289300454
, nat =24, ntyp= 3,  ecutwfc = 40.0,
 occupations='fixed',


 /
 
mixing_beta = 0.7
diagonalization = 'david'
conv_thr =  1.0e-6
/
 
 /

ATOMIC_SPECIES
  Y 88.90585 Y.pbe-nsp-van.UPF
  V 50.9415  V.pbe-sp-van.UPF
  O 15.9994  O.pbe-van_ak.UPF
ATOMIC_POSITIONS {angstrom}
/
/

  K_POINTS {automatic}
  4  4 4 0 0 0


1,1   Top



On Mon, Aug 24, 2009 at 2:22 PM, xirainbow  wrote:

> Dear dev sharma:
>
> On 8/24/09, dev sharma  wrote:
>>
>> Dear Sir,
>> Yes, *Y.pbe-nsp-van.UPF is present there in /home/devsharma/pseudo/. I
>> had already checked it before pasting the problem.*
>
>
> Can you give the input file?  ??
>
>
>
> 
> Hui Wang
> School of physics, Nankai University, Tianjin, China
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
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[Pw_forum] problem in parallel running

[dev sharma]

   Li.pbe-n-van.info
P.pw91-n-van.UPF   Zn.pw91-van_ak.info
C.pz-rrkjus.infoLi.pbe-n-van.UPF
P.pw91-van_ak.info
Zn.pw91-van_ak.UPF
C.pz-rrkjus.UPF Li.pbe-s-mt.UPF
P.pw91-van_ak.UPF  Zn.pz-van_ak.info
C.pz-van_ak.infoLi.pbe-s-van_ak.infoP.pz-bhs.info
Zn.pz-van_ak.UPF
C.pz-van_ak.UPF Li.pbe-s-van_ak.UPF
P.pz-bhs.UPF   Zr.pbe-nsp-van.info
C.pz-vbc.info   Li.pw91-n-van.info
P.pz-van_ak.info
Zr.pbe-nsp-van.UPF
C.pz-vbc.UPFLi.pw91-n-van.UPF
P.pz-van_ak.UPFZr.pw91-nsp-van.info
C.rel-pz-rrkjus.UPF Li.pw91-s-mt.UPF
Pt.pbe-nd-rrkjus.UPF   Zr.pw91-nsp-van.UPF
Cr.pbe-sp-van.info  Li.pw91-s-van_ak.info
Pt.pbe-n-van.info
Zr.pw91-sp-rrkjus.info
Cr.pbe-sp-van.UPF   Li.pw91-s-van_ak.UPF
Pt.pbe-n-van.UPF   Zr.pw91-sp-rrkjus.UPF
[devsharma at headnode pseudo]$ vi Y.pbe-nsp-van.UPF
[devsharma at headnode pseudo]$ cd
[devsharma at headnode ~]$ cd work/yvo/
[devsharma at headnode yvo]$ ls
CRASH  scf.out  submit.sh  temp  yvo.inp
[devsharma at headnode yvo]$


On Mon, Aug 24, 2009 at 2:24 PM, Paolo Giannozzi wrote:

> dev sharma wrote:
>
> > Yes, /Y.pbe-nsp-van.UPF is present there in /home/devsharma/pseudo/.
>
> if the code says it isn't there, it isn't there. Remember that
> ALL processes must be able to access that file DURING PARALLEL
> EXECUTION
>
> P.
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
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[Pw_forum] problem in parallel running

[dev sharma]

Dear Sir,
Yes, *Y.pbe-nsp-van.UPF is present there in /home/devsharma/pseudo/. I had
already checked it before pasting the problem.

*
On Mon, Aug 24, 2009 at 2:12 PM, xirainbow  wrote:

> Dear dev sharma:
>
>
>>
>>  
>> %%
>>  from readpp : error #29
>>  file /home/devshama/pseudo/Y.pbe-nsp-van.UPF not found
>
>  Is there *Y.pbe-nsp-van.UPF* pseudo potential file in you *
> /home/devshama/pseudo/* directory?
>
> 
> Hui Wang
> School of physics, Nankai University, Tianjin, China
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
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[Pw_forum] problem in parallel running

[dev sharma]

Hi 2 all,

 I have installed QE 4.0.2 on cluster with openMPI but when i am running my
jobscript with the command

mpirun -np 4 /home/devsharma/espresso-4.0.2/bin/pw.x -in yvo.inp> scf.out

i am getting an error massage  in the terminal

MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 0.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--
--
mpirun has exited due to process rank 2 with PID 7437 on
node headnode.du.ac.in exiting without calling "finalize". This may
have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).
--
[headnode.du.ac.in:07434] 3 more processes have sent help message
help-mpi-api.txt / mpi-abort
[headnode.du.ac.in:07434] Set MCA parameter "orte_base_help_aggregate" to 0
to see all help / error messages

[1]+  Exit 1  sh submit.sh
==
and also the scf Output is

Program PWSCF v.4.0.2  starts ...
 Today is 24Aug2009 at 13:37: 5

 Parallel version (MPI)

 Number of processors in use:   4
 R & G space division:  proc/pool =4

 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW

 Current dimensions of program pwscf are:
 Max number of different atomic species (ntypx) = 10
 Max number of k-points (npk) =  4
 Max angular momentum in pseudopotentials (lmaxx) =  3
Warning: card   ignored
Warning: card  / ignored

 %%
 from readpp : error #29
 file /home/devshama/pseudo/Y.pbe-nsp-van.UPF not found
 %%

 stopping ...

 %%
 from readpp : error #29
 file /home/devshama/pseudo/Y.pbe-nsp-van.UPF not found
 %%

 stopping ...

 %%
 from readpp : error #29
 file /home/devshama/pseudo/Y.pbe-nsp-van.UPF not found
 %%

 stopping ...


Please help me, as i am not very much expert in Linux. what does this error
means?? Please guide,
Thanks in Advance,

With regards,
Dev Sharma,
University of Delhi,
India
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[Pw_forum] Request for Er pseudo potential

[dev sharma]

Sir,
It is your wish. If u want to test it first , it is ok otherwise if you can
give Er pseudo potential then i will test it for my system and will back to
you for the discussion. I will be thankful sir, if you can provide the
requested pseudo-potential and have a look on the results produced using it.

Thank You,

With regards,
Dev

On Thu, Aug 20, 2009 at 12:10 PM, Gabriele Sclauzero wrote:

> If you are interested in PAW, please give a look at this post from the
> forum archives:
>
> http://www.democritos.it/pipermail/pw_forum/2009-May/012897.html
>
> GS
>
> dev sharma wrote:
> > hi all,
> >  I would be very thankful , if someone can provide (Er) Erbium
> > pseudo-potential, as i dont know how to make pseudo-potentiall and it is
> > also not present on PWscf pseudo list.
> > I will be very thankful.
> >
> > With regards,
> > Dev Sharma,
> > University of Delhi
> > India
> >
> >
> > 
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
> --
>
>
> o  o
> | Gabriele Sclauzero, PhD Student  |
> | c/o:   SISSA & CNR-INFM Democritos,  |
> |via Beirut 2-4, 34014 Trieste (Italy) |
> | email: sclauzer at sissa.it |
> | phone: +39 040 3787 511  |
> | skype: gurlonotturno |
> o  o
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
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[Pw_forum] Request for Er pseudo potential

[dev sharma]

hi all,
 I would be very thankful , if someone can provide (Er) Erbium
pseudo-potential, as i dont know how to make pseudo-potentiall and it is
also not present on PWscf pseudo list.
I will be very thankful.

With regards,
Dev Sharma,
University of Delhi
India
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[Pw_forum] ban band number

[dev sharma]

Hi 2 All,

I was trying to calculate optical properties of my system using Epsilon.x.
After Scf, when i run espilon it gave error
 Performing eps calculation...

 
 from epsilon : error # 1
 ban band number
 

 stopping ..

Please help and guide me , what does at mean and what is the possible
solution. ???
Thanks in advance

Dev sharma,
University of Delhi,
India
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[Pw_forum] Problem in parallel execution, please help

[dev sharma]

Hi sir,

Hope so that all of  you will be fine, I am new to linux and I tried to
install PWscf in parallel on a quad core machine but still facing problems .
What I did sequentially, i am writing here

1) i download mpich2-1.0.4p1 from internet and install it.
2) then i installed espresso4.0.2 using the following two commands

(a) env MPIF90=mpif77 ./configure (after this command finally it gave mssg,
parallel envoirnment successful)
(b) make all

after that when i tried any example it is giving mssg as:

Program PWSCF v.4.0.2  starts ...
Today is 10Aug2009 at 18:51:21

Parallel version (MPI)

Number of processors in use:   1

For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW

Current dimensions of program pwscf are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) =  4
Max angular momentum in pseudopotentials (lmaxx) =  3

Iterative solution of the eigenvalue problem
Too few procs for parallel algorithm
  we need at least 4 procs per pool

a serial algorithm will be used


Planes per process (thick) : nr3 = 15 npp =  15 ncplane =  225

Proc/  planes cols Gplanes colsG  columns  G
Pool   (dense grid)   (smooth grid)  (wavefct grid)
  1 15121  869   15121  869 31  113


AND when i tried to execute my files using the command
mpirun  -np  4 /home/sushil/espresso-4.0.2/bin/pw.x  -in  yvo.inp> scf.out1

it is giving in output as:

piexec_localhost.localdomain: cannot connect to local mpd
(/tmp/mpd2.console_sushil); possible causes:
 1. no mpd is running on this host
 2. an mpd is running but was started without a "console" (-n option)
In case 1, you can start an mpd on this host with:
   mpd &
and you will be able to run jobs just on this host.
For more details on starting mpds on a set of hosts, see
the MPICH2 Installation Guide.

please help me and guide me .

Thanks

Yours sincerly,

Dev Sharma
University of Delhi,
India
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[Pw_forum] line crossing Valance bands (VB) & CB

[dev sharma]

Hi to all,

 I have successfully calculated the band structure of my system. It is also
matching the results. But when I plot my band structure in ps format only
one line from conduction band and valance band is showing fluctuations.
Means one line ,in ps output, from conduction band has apparently come down
to valance band and vice versa. And this fluctuation is  just  at the end of
graph. (means i have given 41 k points in calculations= 'bands' and in only
last 3 there is some fluctuations, the whole other graphs is smooth
otherwsie). Please help or give any suggestion.
Thankful to all of you.

With regards,
Dev sharma.
University of Delhi,
India
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[Pw_forum] Bismuth Titanate Structure

[dev sharma]

Dear Sir,
 Please tell how to resolve this problems as i am sure about the position of
atoms.. My a, b, c are also in Angstrom. Secondly, when i am running the
same file through PWGui, it is giving error wrong number of columns.How
to proceed further.

Thanks

On Fri, Jul 17, 2009 at 4:26 PM, Paolo Giannozzi wrote:

>
> On Jul 17, 2009, at 12:36 , dev sharma wrote:
>
> > The output structure in XCRYSden window is seemed to be right
>
> but it isn't. The messages below mean one thing: your data is
> wrong. Remember that a,b,c are in ANGSTROM, and that the
> lattice vectors are those described in the documentation and
> reprinted on output (i.e. not necessarily the axis you like)
>
> > WARNING: Atom 1 and atom 12 are very close !!!
> >  Atom 12 deleted !!!
> > WARNING: Atom 2 and atom 122 are very close !!!
> >  Atom 122 deleted !!!
> > WARNING: Atom 3 and atom 14 are very close !!!
> >  Atom 14 deleted !!!
> > WARNING: Atom 4 and atom 123 are very close !!!
> >  Atom 123 deleted !!!
> > WARNING: Atom 5 and atom 16 are very close !!!
> >  Atom 16 deleted !!!
> > WARNING: Atom 6 and atom 124 are very close !!!
> >  Atom 124 deleted !!!..
>
>
> Paolo
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
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[Pw_forum] Bismuth Titanate Structure

[dev sharma]

Hi all,

I am new to PWscf and XCrysden. My Input file for Bismuth Titanate is below.
The output structure in XCRYSden window is seemed to be right but it is
giving mssg . typed below. Please help or give suggestion.

Number of Atoms:  133
Number of Frames: 12
WARNING: Atom 1 and atom 12 are very close !!!
 Atom 12 deleted !!!
WARNING: Atom 2 and atom 122 are very close !!!
 Atom 122 deleted !!!
WARNING: Atom 3 and atom 14 are very close !!!
 Atom 14 deleted !!!
WARNING: Atom 4 and atom 123 are very close !!!
 Atom 123 deleted !!!
WARNING: Atom 5 and atom 16 are very close !!!
 Atom 16 deleted !!!
WARNING: Atom 6 and atom 124 are very close !!!
 Atom 124 deleted !!!..
.
..

 and because of this PWScf  SCF run stops and gives the mssg wrong atomic
co-ordinates.


 
calculation='scf',
restart_mode='from_scratch',
prefix='bit'
pseudo_dir = '/home/physics/pseudo/',
outdir='/home/physics/work/bit/temp'
 /
 
ibrav = 7, a=3.86334, b= 3.86334, c=33.2942
, nat =38, ntyp= 3,
ecutwfc = 60.0,ecutrho=200,
   occupations='smearing', smearing= "methfessel-paxton", degauss=0.01,

 /
 
mixing_beta = 0.50
conv_thr =  1.0e-6
/
 
 /

ATOMIC_SPECIES
  Bi 208.980 Bi.pbe-d-mt.UPF
  Ti  47.867   Ti.pbe-sp-van_ak.UPF
  O 15.9994  O.pbe-van_ak.UPF
ATOMIC_POSITIONS {bohr}
Bi 3.650327263866373.650327263866374.24815040995715
Bi 3.650327263866373.65032726386637   13.30504053709336
Ti 3.650327263866373.65032726386637   23.32581852937194
O 3.650327263866373.65032726386637   27.7526532969
O 3.650327263866373.65032726386637   19.74332980289407
Bi 0.000.00   35.70661018533794
Bi 0.000.00   44.76350031247415
Ti 0.000.00   54.78427830475272
O 0.000.00   -3.70580647839191
O 0.000.00   51.20178957827486
Bi 3.650327263866373.65032726386637  58.66876914080443
Bi 3.650327263866373.65032726386637  49.61187901366822
Ti  3.650327263866373.65032726386637 39.59110102138964
O 3.650327263866373.65032726386637  35.16426625377269
O 3.650327263866373.65032726386637  43.17358974786750
Bi 0.000.00   27.21030936542364
Bi 0.000.00   18.15341923828743
Ti  0.000.008.13264124600885
O 0.000.003.70580647839191
O  0.000.00   11.71512997248671
Ti  3.650327263866373.65032726386637   31.45845977538078
Ti  0.000.000.00
O 3.650327263866370.000.00
O 0.003.65032726386637   31.45845977538078
O 0.003.650327263866370.00
O 3.650327263866370.00   31.45845977538078
O 3.650327263866370.00   15.72922988769039
O 0.003.65032726386637   15.72922988769039
O 3.650327263866370.00   47.18768966307118
O 0.003.65032726386637   47.18768966307118
O 3.650327263866370.007.40406298501923
O 0.003.65032726386637   38.86252276040002
O 0.003.650327263866377.40406298501923
O 3.650327263866370.00   38.86252276040002
O 3.650327263866370.00   55.51285656574235
O 0.003.65032726386637   24.05439679036155
O 0.003.65032726386637   55.51285656574235
O 3.650327263866370.00   24.05439679036155

K_POINTS {automatic}
  4 4 1 0 0 0
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[Pw_forum] B2cb Space Group

[dev sharma]

Hi all,
 Can any body tell ibrav for B2cb and B1a1 space group.
Thanks


Dev Sharma,
JRF
University of Delhi
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[Pw_forum] Error : from cdiaghg : error #363, info =/= 0

[dev sharma]

Dear SIr,

 I have tried both the option as suggested by you by changing degauss or
smearing but the problem is same. is the problem is because of the spinel
structure as it has two types of Co i.e Co2+ and Co3+  but we are treating
them same. We have given ntyp=2 in & system . so is the same error is due to
that fact  please help


 Dev Sharma,
JRF, University of Delhi, India


On Tue, Jul 14, 2009 at 12:36 PM, Lorenzo Paulatto wrote:

>
> On Tue, July 14, 2009 08:29, dev sharma wrote:
> >  occupations='smearing', smearing=
> >  "methfessel-paxton",degauss=0.05,
>
> Dear Dev,
> your value of degauss is quite high, and (if I remember correctly) the M-P
> recipe for the smearing can produce some small negative occupancies, which
> the diagonalizing algorithm does not like. Try to reduce the smearing
> (which is in Ry units!), or use gaussian smearing; I would suggest the
> first solution, as it is more likely to produce meaningful results.
>
> cheers
>
> P.S. please provide your full affiliation when writing to this mailing list
>
>
>
> --
> Lorenzo Paulatto
> SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> skype: paulatz
> www:   http://people.sissa.it/~paulatto/<http://people.sissa.it/%7Epaulatto/>
>
>
>
> 
>  SISSA Webmail https://webmail.sissa.it/
>  Powered by SquirrelMail http://www.squirrelmail.org/
>
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[Pw_forum] Error : from cdiaghg : error #363, info =/= 0

[dev sharma]

hi,
I am new to PwScf and trying some calculation for Co3O4 which has a cubic
spinel structure. My input file for SCF is below. I am getting --- from
cdiaghg : error #363, info =/= 0 .. stopping.. in the output and
simulation stops. Please  help.

with regards,
Sumit



calculation='scf',
restart_mode='from_scratch',
prefix='co3o4'
pseudo_dir = '/home/physics/pseudo/',
outdir='/home/physics/work/project/temp'
 /
 
ibrav = 2, celldm(1) =15.285, nat=71, ntyp= 2,
ecutwfc = 40.0,ecutrho=200,
occupations='smearing', smearing= "methfessel-paxton",degauss=0.05,
nspin=2,

 /
 
mixing_beta = 0.50
conv_thr =  1.0e-6

/
 
 /

ATOMIC_SPECIES
  Co 58.933  Co.pbe-nd-rrkjus.UPF
   O 15.9994   O.pbe-van_ak.UPF

ATOMIC_POSITIONS{angstrom}
Co  4.0375  .  .
Co  8.0750 4.0375  .
Co 6.05625000 2.01875000  .
Co 8.0750  . 4.0375
Co  6.05625000  . 2.01875000
Co  . 4.0375  .
Co  4.0375 8.0750  .
Co 2.01875000 6.05625000  .
Co   .  . 4.0375
Co  1.00937500 1.00937500 1.00937500
Co  4.0375 4.0375 4.0375
Co 4.0375 2.01875000 2.01875000
Co  2.01875000 4.0375 2.01875000
Co 2.01875000 2.01875000 4.0375
O  1.9057 1.9057 1.9057
O  1.9057  .11305000  .11305000
O   .11305000 1.9057  .11305000
O   .11305000  .11305000 1.9057
Co  5.04687500 5.04687500 1.00937500
Co 8.0750 8.0750 4.0375
Co 8.0750 6.05625000 2.01875000
Co 6.05625000 8.0750 2.01875000
Co 6.05625000 6.05625000 4.0375
O  5.9432 5.9432 1.9057
O  5.9432 4.15055000  .11305000
O  4.15055000 5.9432  .11305000
O  4.15055000 4.15055000 1.9057
Co 4.0375  . 8.0750
Co 2.01875000  . 6.05625000
Co  5.04687500 1.00937500 5.04687500
Co 8.0750 4.0375 8.0750
Co 8.0750 2.01875000 6.05625000
Co 6.05625000 4.0375 6.05625000
Co  6.05625000 2.01875000 8.0750
O  5.9432 1.9057 5.9432
O  5.9432  .11305000 4.15055000
O  4.15055000 1.9057 4.15055000
O  4.15055000  .11305000 5.9432
Co 7.06562500 3.02812500 3.02812500
O  6.1693 2.1318 2.1318
O  6.1693 3.92445000 3.92445000
O  7.96195000 2.1318 3.92445000
O  7.96195000 3.92445000 2.1318
Co  . 8.0750 4.0375
Co  . 6.05625000 2.01875000
Co  . 4.0375 8.0750
Co. 2.01875000 6.05625000
Co 1.00937500 5.04687500 5.04687500
Co4.0375 8.0750 8.0750
Co 4.0375 6.05625000 6.05625000
Co  2.01875000 8.0750 6.05625000
Co 2.01875000 6.05625000 8.0750
O  1.9057 5.9432 5.9432
O  1.9057 4.15055000 4.15055000
O   .11305000 5.9432 4.15055000
O   .11305000 4.15055000 5.9432
Co 3.02812500 7.06562500 3.02812500
O  2.1318 6.1693 2.1318
O  2.1318 7.96195000 3.92445000
O  3.92445000 6.1693 3.92445000
O  3.92445000 7.96195000 2.1318
Co  3.02812500 3.02812500 7.06562500
O  2.1318 2.1318 6.1693
O  2.1318 3.92445000 7.96195000
O  3.92445000 2.1318 7.96195000
O  3.92445000 3.92445000 6.1693
Co  7.06562500 7.06562500 7.06562500
O  6.1693 6.1693 6.1693
O  6.1693 7.96195000 7.96195000
O  7.96195000 6.1693 7.96195000
O  7.96195000 7.96195000 6.1693

K_POINTS {automatic}
  2 2 2 0 0 0
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[Pw_forum] (no subject)

[dev sharma]

hi, there is one DOC-def folder in pwscf and there is one file of making the 
inputs file for SCF calucltaion, there u will find the meaning of all the 
parameters likhe ecut_conv_thr etc
tc
Dev Sharma
--- On Thu, 9/4/09, Dimpy Sharma  wrote:


From: Dimpy Sharma <dimpy.sha...@tyndall.ie>
Subject: [Pw_forum] (no subject)
To: pw_forum at pwscf.org
Date: Thursday, 9 April, 2009, 5:17 PM




Hi
Can anybody please tell me the difference meaning of ecut_conv_thr and 
forc_conv_thr 
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