[Pw_forum] problem with projwfc.x
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/ > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090914/6e7e22ab/attachment.htm
[Pw_forum] problem with projwfc.x
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/<http://people.sissa.it/%7Epaulatto/> > > *** save italian brains *** > http://saveitalianbrains.wordpress.com/ > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090914/e73c0b5b/attachment-0001.htm
[Pw_forum] Energy convergence in a scf calculation
In data 14 settembre 2009 alle ore 17:42:47, Dimpy Sharma ha scritto: > forc_thr values =1.D-8Ry I forgot one point: the force is not in Ry but in Ry/bohr, and the same is valid for its convergence threshold. Furthermore the value you have choosen is far too low and will probably never converge, unless forces are zero by symmetry. 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/
[Pw_forum] Energy convergence in a scf calculation
In data 14 settembre 2009 alle ore 17:42:47, Dimpy Sharma ha scritto: > ecutwfc=35Ry > ecutrho=120Ry > So can anybody tell me why is it happening so? Dear Dimpy, your ecutrho is far too low! It should be at least 4 times ecutwfc (this is the default) and often much more (8-12 times) for ultrasoft calculations. From the documentation: + Variable: ecutrho Type: REAL Default:4 * ecutwfc Description:kinetic energy cutoff (Ry) for charge density and potential If there are ultrasoft PP, a larger value than the default is often desirable (ecutrho = 8 to 12 times ecutwfc, typically). If all PP are norm-conserving, you should stick to the default; you may reduce it to spare time, but not by a large amount. + 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/
[Pw_forum] problem with projwfc.x
hi, ?To calculate, LDOS we run the scf then nscf and the Projwfc.x. and to anyalysis that which band is due to which states of corresponding atoms. I have caluclated DOS of BaTiO3, and i got files like, BaTiO3.pdos_atm#2(Ti)_wfc#1(s) BaTiO3.pdos_atm#2(Ti)_wfc#2(p) BaTiO3.pdos_atm#2(Ti)_wfc#3(s) BaTiO3.pdos_atm#2(Ti)_wfc#4(d) take the last one, it means it is DOS of Ti atom 4d states. and i have used Ba Perdew-Wang 91 gradient-corrected functional , 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. And the second one that Ti has 22 electrons, how we can get Ti4d as the configuration is 4s2 3d2. thanks , Neel Physics, Univeristy of Delhi. ? Love Cricket? Check out live scores, photos, video highlights and more. Click here http://cricket.yahoo.com -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090914/484cedd4/attachment.htm
[Pw_forum] problem with projwfc.x
In data 14 settembre 2009 alle ore 17:38:29, dev sharma ha scritto: > and is this understanding right ??? yes, it is -- 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/
[Pw_forum] problem with projwfc.x
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/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
[Pw_forum] Energy convergence in a scf calculation
Hello there, One of my scf calculation is running ( not yet finished), it has completed almost 10 iterations, however what I have found is in iteration #8, it is showing me as CG style diagonalization c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 8.6 After that it is still running and moved to iteration #10. Also I have seen that in some of the iteration steps the energy is either increasing or decreasing in the successive steps;i.e it is not converging .My thresold values are as follows etot_thr= 1.D-8 forc_thr values =1.D-8Ry conv_thr = 1.0D-8Ry . ecutwfc=35Ry ecutrho=120Ry So can anybody tell me why is it happening so? Thanks Dimpy -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090914/ebb42a7f/attachment.htm
[Pw_forum] occupations from input
Dear Sir Paulatto, is it necessary to generate a new pseudopotential corresponding to the new occupations because the example doesnt do so. it uses Al pseudopotential corresponding to occupations nl l occ 3S 0 2.00 3P 1 1.00 3D 2 0.00 whereas the occupations card reads OCCUPATIONS 1.0 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 > keep in mind: > > 1. if nspin=1 occupations can go from 0 to 2, you have to specify the > occupation from the lower to the highest band and the sum of the > occupations will have to be the number of electrons; > > 2. if nspin=2 occupations go from 0 to 1, you specify the occupation for > spin up first, then for spin down (always on a newline); > > Let's say you want to reproduce the calculation of the Cr isolated atom, > with semicore states in valence: 3s2 3p6 4s1 3d5 4p0 > > first with nspin=1 and spherical (as it is done in ld1.x): > OCCUPATIONS > 22 2 2 1 1 1 1 1 1 0 0 0 > !3s23p6 4s1 3d54p0 > > then spin polarized (nspin=2), according to Hund's rule you have to > maximize the total angular momentum: > OCCUPATIONS > 11 1 1 1 1 1 1 1 1 0 0 0 > 11 1 1 0 0 0 0 0 0 0 0 0 > !3s23p6 4s1 3d54p0 > -- Sreekar Guddeti -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090914/b6c13c72/attachment.htm
[Pw_forum] convert ABINIT pseudopotential to UPF format
meghdad saeedian wrote: > Would you please tell me if it is possible to convert Teter "extended > norm-conserving" pseudopotential from ABINIT to PWSCF format. it is definitely possible, but the current converters support only the "Fritz-Haber" format among those used by ABINIT P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
[Pw_forum] problem with projwfc.x
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/
[Pw_forum] << Importing atomic coordinates in PWgui >>
Hello all, This could be a silly question, I searched in the forum archive and did not find anything related. Well, my questions is: which is the format for the file with the atomic coordinates to be imported in PWgui? I tried the following formats without success: (the file name was Si.xyz) -) Si -0.69570 3.71840 3.71840 0 0 0 Si -1.51140 0.69570 1.51140 0 0 0 -) Si -0.69570 3.71840 3.71840 Si -1.51140 0.69570 1.51140 -) Si, -0.69570, 3.71840, 3.71840 0, 0, 0 Si, -1.51140, 0.69570, 1.51140 0, 0, 0 -) Si, -0.69570, 3.71840, 3.71840 Si, -1.51140, 0.69570, 1.51140 Note: I let the nat and ntyp variables with zero and defined before importing the files, too. []'s, Camps ___ Joan Crawford<http://www.brainyquote.com/quotes/authors/j/joan_crawford.html> - "I, Joan Crawford, I believe in the dollar. Everything I earn, I spend." -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090914/f112473c/attachment.htm
[Pw_forum] occupations from input
In data 14 settembre 2009 alle ore 12:55:38, sreekar guddeti ha scritto: > is it necessary to generate a new pseudopotential corresponding to the > new occupations because the example doesnt do so. Hi Srekar, which example are you talking about? > it uses Al pseudopotential > corresponding to occupations > nl l occ > 3S 0 2.00 > 3P 1 1.00 > 3D 2 0.00 that's correct > > whereas the occupations card reads > OCCUPATIONS > 1.0 1.0 1.0 1.0 0.0 0.0 > 1.0 1/3 1/3 1/3 There is some error here: the upper line specify 6 occupations (6 spin-up bands) while the lower one only specifies 4 bands, but the number of spin-up and spin-down bands must be equal! Furthermore you have a total of 6 electrons, which is twice as much as the Al atom. If you don't specify nbnd you'll have 2 bands, and you'll have to specify 2 occupations for spin-up and 2 for spin-down. If you have manually set nbnd to any other number (I would use at least 4), you'll have to specify that many occupations (of course the higher ones will be zero). 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/
[Pw_forum] convert pseudopotential from Castep format to Pwscf format
On Mon, September 14, 2009 08:23, meghdad saeedian wrote: > I want to convert the pseudopotential from CASTEP format into PWSCF > format. I was wondering if there was any utility that I can use? Dear Meghdad, as far as I know, if the pseudopotential you wish to use is ultrasoft than you can use it directly, without any conversion or converting it with uspp2upf.x from the upftools directory. On the other hand, the pseuso is normconserving I know of no tool that could do the conversion. best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ SISSA Webmail https://webmail.sissa.it/ Powered by SquirrelMail http://www.squirrelmail.org/
[Pw_forum] problem with projwfc.x
Hi Neel, I think the numbers 1-4 here are an index that runs over the number of atomic wave functions found in the pseudopotential file (i.e. they are not the shell quantum number). from projwfc.f90 ! ! In the collinear case and the non-collinear, non spin-orbit case ! projected DOS are written to file "filpdos".pdos_atm#N(X)_wfc#M(l), ! where N = atom number , X = atom symbol, M = wfc number, l=s,p,d,f ! (one file per atomic wavefunction found in the pseudopotential file) ! - The format for the collinear, spin-unpolarized case is !E LDOS(E) PDOS_1(E) ... PDOS_2l+1(E) ! where LDOS = \sum m=1,2l+1 PDOS_m(E) ! and PDOS_m(E) = projected DOS on atomic wfc with component m ! - The format for the collinear, spin-polarized case and the ! non-collinear, non spin-orbit case is as above with ! two components for both LDOS(E) and PDOS_m(E) regards, Nicholas > BaTiO3.pdos_atm#2(Ti)_wfc#1(s) > BaTiO3.pdos_atm#2(Ti)_wfc#2(p) > BaTiO3.pdos_atm#2(Ti)_wfc#3(s) > BaTiO3.pdos_atm#2(Ti)_wfc#4(d) > take the last one, it means it is DOS of Ti atom 4d states. and i have used > Ba Perdew-Wang 91 gradient-corrected functional , 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. And the second one that Ti has 22 electrons, how we > can get Ti4d as the > configuration is 4s2 3d2. > * Nicholas E. Singh-Miller Prof. Marzari Group (quasiamore.mit.edu) Materials Science and Engineering Massachusetts Institute of Technology 13-4066 (617)324-0372 *
[Pw_forum] convert ABINIT pseudopotential to UPF format
Dear all, ? Would you please tell me if it is possible to convert?Teter "extended norm-conserving"?pseudopotential from?ABINIT?to PWSCF format. ? Thanks in advance. ? Meghdad Saeedian, M.Sc. student, University of Tehran -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090914/30d5dfb0/attachment.htm
[Pw_forum] convert pseudopotential from Castep format to Pwscf format
Dear all, I want to convert the pseudopotential from CASTEP format into PWSCF format. I was wondering if there was any utility that I can use? Thanks in advance. Meghdad Saeedian, M.Sc student University of Tehran -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090913/e6c96fb4/attachment-0001.htm
