[Pw_forum] xspectra calculation error

-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 accommodate the G-vectors. Sincerely, -- Sreekar Guddeti Undergraduate (5th year) Engineering Phys

[Pw_forum] The number of bands increases with c-axial

ority ;) PS: Let me know if I am wrong. Sincerely, Sreekar Guddeti Undergraduate (5th year) IIT Bombay India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110829/b1c2d7e0/attachment.htm

[Pw_forum] KPOINTS

lite address to the community... just a suggestion... chill Sincerely, Sreekar Guddeti Undergraduate (5th year) Engineering Physics IIT Bombay India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110827/2b4f2a90/attachment.htm

[Pw_forum] constrained magnetization calculation to converge at the ferromagnetic state

@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

[Pw_forum] constrained magnetization calculation to converge at the ferromagnetic state

ld 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 input file i

[Pw_forum] equilibrium lattice constant determination

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, -- Sreekar Guddeti IIT Bombay BTech

[Pw_forum] from electrons : error # 1 charge is wrong

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 -- nex

[Pw_forum] occupations from input

the band number of hole apriorily sincerely -- Sreekar Guddeti BTech + MTech IIT Bombay India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090916/9a1cae87/attachment.htm

[Pw_forum] occupations from input

orrect? 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 -- next part -- An HTML attachment was scrubbed... URL:

[Pw_forum] occupations from input

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 to &g

[Pw_forum] calculation of 'local' moments in a scf calculation

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 -- Sreekar Guddeti

[Pw_forum] sorry for posting message in wrong format

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 D

[Pw_forum] Pw_forum Digest, Vol 27, Issue 26

a 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

[Pw_forum] Pw_forum Digest, Vol 27, Issue 25

/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_forum maili

[Pw_forum] Pw_forum Digest, Vol 27, Issue 24

shared libraries on parallel execution > (Paolo Giannozzi) > 4. Re: pw.x running but nothing happens (Lorenzo Paulatto) > 5. Re: Pw_forum Digest, Vol 27, Issue 23 (sreekar guddeti) > > > -- > > Mes

[Pw_forum] Pw_forum Digest, Vol 27, Issue 23

, 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

[Pw_forum] error loading shared libraries on parallel execution

ortran.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 open shared object file: No such file or directory done * plz suggest soluti

[Pw_forum] references for philosophy of parallel execution

than that in the serial case thnks in advance -- Sreekar Guddeti Physics Department IIT Bombay India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090904/03b37fcb/attachment.htm

[Pw_forum] Pw_forum Digest, Vol 26, Issue 73

as 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

[Pw_forum] algaas scf calculation

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

[Pw_forum] algaas scf calculation

T read %% stopping ... # i m not able to figure out the problem. i would be grateful for any help thanks in advance yours sincerely sreekar guddeti IIT BOMBAY physics undergrad India -- Sreekar Guddeti -- nex

[Pw_forum] UPF file format

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) -- next part -- An HTML attachment was scrubbed... URL: http

[Pw_forum] pseudopotential file format

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

[Pw_forum] example 05 band structure calculation

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 -- next part -- An HTML attachment was scrubbed.

[Pw_forum] pain with bands.x

would be helpful. Thanks in advance, sreekar guddeti -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080401/4f364781/attachment.htm

[Pw_forum] atomic nanocluster band calculation

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 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org

[Pw_forum] Pw_forum Digest, Vol 9, Issue 31

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

[Pw_forum] pain in running example

... ../check_failure.sh: 2: Syntax error: "(" unexpected could u plz help me out regards, sreekar guddeti -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080322/9ca02d91/attachment.htm

[Pw_forum] Pw_forum Digest, Vol 9, Issue 26

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 submissions to >pw_forum at pws

[Pw_forum] pw error during compilation

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 \