x = nr1*nr2*nr3 (Modules/griddim.f90), the minimal 3D real-space FFT
grid required to fit the G-vector sphere with G^2 <= gcut
ngm = local number of G vectors (Modules/recvec.f90).
I have not generated PPs, but I can only infer that your FFT grid density is
not sufficient enough to accom
PS: I have attached relevant input and output below the signature.
Sincerely,
--
Sreekar Guddeti
Undergraduate (5th year)
Engineering Physics
IIT Bombay
India
---
Input
---
C-C spacing 2.6616 a.u.
---
Output lambda=0.0
---
Generating pointli
nt see it as an authority ;)
PS: Let me know if I am wrong.
Sincerely,
Sreekar Guddeti
Undergraduate (5th year)
IIT Bombay
India
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dress to the
community... just a suggestion... chill
Sincerely,
Sreekar Guddeti
Undergraduate (5th year)
Engineering Physics
IIT Bombay
India
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@Arles
> Dear Sreekar Guddeti,
Respected Mr. Rebaza,
Thank you for the reply.
if you want to calculate a constrained magnetization
> with antiparallel direction between the atom 2 and atom 8, you must to put
> the "starting_magnetization" tag with opposite
you could suggest an alternative.
Thanking you,
Yours sincerely,
Sreekar Guddeti
Undergraduate (5th year)
Engineering Physics
IIT Bombay
India
PS: The system namelist for scf calculation and the sample output are given
below and the complete in
;a' should give the result. But
instead the minimum of E vs 'a' is giving a result(the earlier graph isnt
giving a minimum at all) in accordance with that given by vc-relax. I would
be grateful to be clarified of the understanding of the physics of this
situation.
sincerely,
--
Sr
iation. it gives a
good estimate of the extent of the spread of our community, a community
which adheres to the philosophy of using, distributing and writing free
software.
sincerely,
Sreekar Guddeti
B.Tech + M.Tech
Physics Dept
IIT Bombay
India
--
Sreekar Guddeti
-- next part -
giving an insight into the issue. my question is what are the
other parameters/tests other from cohesive energy calculations that can be
used to estimate the validity of a pseudopotential as i want to generate one
for Gadolinium
sincerely,
sreekar guddeti
BTech + MTech
Dept. Physic
the band number of hole
apriorily
sincerely
--
Sreekar Guddeti
BTech + MTech
IIT Bombay
India
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ct?
is it necessary to generate a new Al+ pseudopotential with occupations card
reading as
nl l occ
3S 0 2.00
3P 1 0.00
3D 2 0.00
sincerely,
Sreekar Guddeti
BTech+MTech
E.Physics
IIT Bombay
India
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1.0 1.0 1.0 0.0 0.0
1.0 1/3 1/3 1/3
sincerely,
Sreekar Guddeti
BTech + MTech
Engineering Physics
IIT Bombay
India
> > Can somebody clearly tell me how to define occupations from input. I
> cant
...
> It's quite easy, actually, there are only a couple of points you have
Dear QE users,
i performed a scf caculation under LSDA of a supercell containing 32 atoms.
One cationic site of GaAs host matrix is replaced by Mn. i want to calculate
the 'local' moment on Mn atom.
sincerely,
Sreekar Guddeti
B.Tech+M.Tech
Engineering Physics
IIT Bombay
India
--
Sreek
the most appropriate person to pick up your
>answers. I wish somebody else will ...
>
>best wishes - Stefano Baroni
sir Stefano Baroni and all,
i m extremely sorry for posting messages in the wrong format. I will never
do the mistake again.
sincerely,
Sreekar Guddeti
Dual Degree(BTech+M
solution to the problem
sincerely,
sreekar guddeti
Dept.Physics
IIT Bombay
India
On Mon, Sep 7, 2009 at 6:36 AM, wrote:
> Send Pw_forum mailing list submissions to
>pw_forum at pwscf.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
>http://www.democr
Guide (Doc/users-guide.tex).
configure: success
__
but parallel version is not getting compiled
sincerely,
Sreekar Guddeti
Dept. Physics
IIT Bombay
India
On Mon, Sep 7, 2009 at 5:23 AM, wrote:
> Send Pw_foru
Contents of Pw_forum digest..."
>
>
> Today's Topics:
>
> 1. Re: pw.x running but nothing happens (Bipul Rakshit)
> 2. pseudo potential (Mansoureh Pashangpour)
> 3. Re: error loading shared libraries on parallel execution
> (Paolo Giannozzi)
> 4. R
,
sreekar guddeti
Dept. Physics
IIT Bombay
India
On Sun, Sep 6, 2009 at 12:28 PM, wrote:
> Send Pw_forum mailing list submissions to
>pw_forum at pwscf.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
>http://www.democritos.it/mailman/listinfo/pw_forum
ed object file: No such
file or directory
/home3/colonel/espresso-4.0.5/bin/pw.x: error while loading shared
libraries: libgfortran.so.3: cannot open shared object file: No such
file or directory
/home3/colonel/espresso-4.0.5/bin/pw.x: error while loading shared
libraries: libgfortran.so.3: cannot ope
than that in
the serial case
thnks in advance
--
Sreekar Guddeti
Physics Department
IIT Bombay
India
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dashed line in plot
6th line has 2 values 1st value sets y axis numbering step.. 2nd value is
set as reference zero level(generally the Fermi level itself)
PS: other users correct me if m wrong
sreekar guddeti
IIT BOMBAY
physics undergrad
India
On Fri, Aug 28, 2009 at 1:14 AM, wrote:
> S
hello,
sorry for posting something which has already been discussed in the forum. i
figured out and it is something to do with matching the nature of
pseudopotentials of all the entities involved.
On Thu, Aug 27, 2009 at 6:10 PM, sreekar guddeti
wrote:
>
> sir,
> i would like to ma
from readpp : error # 3
inconsistent DFT read
%%
stopping ...
#
i m not able to figure out the problem. i would be grateful for any help
thanks in advance
yours sincerely
sr
Dear PWSCF users,
One naive question... why is the rab(mesh) != r(mesh + 1) - r(mesh) in the
UPF format
--
Sreekar Guddeti
3rd year Engineering Physics Student
Indian Institute of Technology (Bombay)
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Dear PWSCF users,
I want to compute a spherically averaged pseudopotential of a configuration.
Could anyone guide me as to what are all the values in the pseudopotential
file in the UPF format. A link to related tutorial would also be helpful.
Regards,
Sreekar Guddeti
-- next part
t(post processing code) from
the script and charge density profile(2D) is successfully outputted. So pain
seems to be in bands. x part. This executable is there in bin directory.
Could anyone guide me...
Thanks,
Sreekar Guddeti
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uld be helpful.
Thanks in advance,
sreekar guddeti
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Dear users,
I want to do finite system(metal cluster N~2-20) band calculation. Could
anyone tell me how to do this ?Any link to a tutorial would also helpful.
Thanks in advance,
Sreekar Guddeti
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Dear Paolo and Axel,
I am using Ubuntu 7.10 gutsy gibbon version... and bash shell ... i removed
th () from the line 2 of check_failure.sh file... and on running example 01
... i get ...
../check_failure.sh: 2: function: not found
test: 8: 0: unexpected operator
../check_failure.sh: 9: Syntax err
...
../check_failure.sh: 2: Syntax error: "(" unexpected
could u plz help me out
regards,
sreekar guddeti
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'
collect2: ld returned 1 exit status
make[1]: *** [pw.x] Error 1
make[1]: Leaving directory
`/home/colonel/Documents/seminar_project/espresso-3.2.3/PW'
make: *** [pw] Error 2
regards
sreekar guddeti
On Wed, Mar 19, 2008 at 2:06 PM, wrote:
> Send Pw_forum mailing list submissio
dear users,
i m using espresso v 3.2.3 with gfortran 95 compiler , AMD 64 architecture,
ubuntu linux distribution. ./configure is a success. On executing "make
all" command i get the following error. could anyone let me know the
glitch
regards,
sreekar
gfortran -o pw.x \
pwscf
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