[Pw_forum] Problem in reading PP's taken from QE site?
Dear all QE users, I m having problem with reading of pp's taken from QE site http://www.quantum-espresso.org/pseudo.php I did many scf runs e.g. on Al, AlAs, PbTiO3 etc., and found the problem in reading the pp file. Error of not finding the pp file comes( like file ./Al.pz-vbc_s1.UPF not found), while with exactly same pp present in "pseudo", no error comes. e.g with Al, As pp's : Al.pz-vbc.UPF, As.pz-bhs.UPF etc. I, further, checked by reading the first two lines of pp's. PP's present in "pseudo" are read but that taken from site are not read. small trivial program used to read is: program red implicit none character :: char1*10, char2*50 open(unit=1, file="As.pz-bhs.UPF", status="old") read (1,"(A10)") char1 read (1,"(A50)") char2 write(*,"(A10)") char1 write(*,"(A50)") char2 end program red Output of above program: 1)For pp As.pz-bhs.UPF in " pseudo " is : Generated using unknown code 2) For EXACTLY SAME pp As.pz-bhs.UPF from site is: forrtl: No such file or directory forrtl: severe (29): file not found, unit 1, file /home/hcg/Desktop/DESKTOP_sonu/CODES/pwscf/sonu-exercise_QE/AlAs/As.pz-bhs_s1.UPF Image PCRoutineLine Source a.out 0046E6BD Unknown Unknown Unknown a.out 0046D1C5 Unknown Unknown Unknown a.out 00447EE9 Unknown Unknown Unknown a.out 0043596F Unknown Unknown Unknown a.out 004351A2 Unknown Unknown Unknown a.out 00408FDD Unknown Unknown Unknown a.out 00402CC4 Unknown Unknown Unknown a.out 00402C2C Unknown Unknown Unknown libc.so.6 7FDAD9BB6586 Unknown Unknown Unknown a.out 00402B29 Unknown Unknown Unknown I don't know why the pp's are not read by the program? I really need your help !!! Please help me to find the solution. With Kind Regards, Sonu Kumar Phd Student Physics Department Indian Institute of Technology Delhi-110016, India web:-http://www.iitd.ac.in/ -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100615/fd26a9a9/attachment-0001.htm
[Pw_forum] Computing Second order response
well, you probably know more than I do, but the cross section for (off-resonant) Raman scattering is basically the derivative of the dielectric constant with respect to the amplitude of the vibrational distortion. I do not know what exactly is measured (you probably do), but this is what is calculated, and the dielectric tensor of a metal is infinite ... in any case, it is always a good idea to know what is measured (which I don't, in this case), and what is calculated (which you do not seem to do, in this case ...). graphene may be another story, because the density of states at the fermi energy is zero ... Stefano B On Jun 15, 2010, at 2:56 PM, loc duong ding wrote: > I don't understand why Raman activity in this case is zero. In practical, > metallic system also provide Raman peak (ex. Carbon nannotube). I try to > calculate graphene (no gap) and I get the proper result. Can you give some > more explanation or suggest me some reference about this topic? > > I appreciate to your instructions. > >> So, the the Raman activity should be >> zero ... >> SB > > On Jun 15, 2010, at 3:50 AM, loc duong ding >> wrote: > >> I calculate zigag nano ribbon with hydrogen terminated at the >> edge. I checked DOS that showed no gap. >> >>> yes - SB >> >> >> On Jun 14, 2010, at >>>> 11:03 AM, loc duong ding >> wrote: >> >>>> what's the gap of the >>> unperturbed >> >>>> system? >>>> SB >>> >>> Actually, >> this >>> is the firs time I calculate the Raman spectrum. I don't clear >> about the gap of >>> the unperturbed system? It means the electronic >> band gap? > > > --- > Loc Duong Dinh > Ms-Ph.D Student > Sungkyunkwan Advanced Institute of Nanotechnology, > Sungkyunkwan University, > Suwon, 440-746, Korea > Email: mambom1902 at yahoo.com, ddloc at skku.edu > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > 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 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100615/c8219b04/attachment.htm
[Pw_forum] 2. PP for Au
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[Pw_forum] PP for Au
Dear All, I'm interesting in calculation of the Au monolayer (111)/graphene slab. What PP for Au do you recommend for my purpose? -- Thanks, Olga Sedelnikova Nikolaev Institute of Inorganic Chemistry of SB RAS -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100615/f93a12cd/attachment.htm
[Pw_forum] Pw_forum Digest, Vol 36, Issue 40
quot; that imposes constrained condition > in MD. > > (Blue moon sampling's paper are > > Journal of Chemical Physics vol 109 7737 (1998) ) > > Can we use "Blue moon sampling" in PWSCF ? > > (I found in CPV, there are "SHAKE" method and can we use > > it instead of "Blue moon sampling " ? ) > > Sincerely. > > Yukihiro Okuno. > > > > > -- > > Message: 6 > Date: Mon, 14 Jun 2010 22:50:54 -0700 (PDT) > From: nand > Subject: [Pw_forum] Wrong Mn Pdos Orbital > To: pw_forum at pwscf.org > Message-ID: <564352.34465.qm at web65810.mail.ac4.yahoo.com> > Content-Type: text/plain; charset="us-ascii" > > Hi All, > When I calculate Mn pdos in a supercell(of 5 atom Mn1 As4) with 4 As atoms > in GaAs structure it generates a file named prefix.pdos_#1(Mn)_wfc#5d when > i am expecting wfc to be 3d. How ever it gets corrected automatically for a > supercell of 17 atoms( Mn1As4Ga12). Plz tell if its a serious bug or i can > assume it to be 3d and why we get this error. > > Thanking in advance > > Nand Kr Rana > Ranchi Univeristy > Inadia > > > > > -- next part -- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20100614/a2b93cc3/attachment-0001.htm > > -- > > Message: 7 > Date: Tue, 15 Jun 2010 11:23:16 +0530 > From: Bipul Rakshit > Subject: Re: [Pw_forum] Wrong Mn Pdos Orbital > To: PWSCF Forum > Message-ID: > > Content-Type: text/plain; charset="iso-8859-1" > > the 5d here doesnt mean the principle quantum no.=5 > > > > On Tue, Jun 15, 2010 at 11:20 AM, nand wrote: > > > Hi All, > > When I calculate Mn pdos in a supercell(of 5 atom Mn1 As4) with 4 As > atoms > > in GaAs structure it generates a file named prefix.pdos_#1(Mn)_wfc#5d > > when i am expecting wfc to be 3d. How ever it gets corrected > automatically > > for a supercell of 17 atoms( Mn1As4Ga12). Plz tell if its a serious bug > or i > > can assume it to be 3d and why we get this error. > > > > Thanking in advance > > > > Nand Kr Rana > > Ranchi Univeristy > > Inadia > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > -- > Dr. Bipul Rakshit > Research Associate, > S N Bose Centre for Basic Sciences, > Salt Lake, > Kolkata 700 098 > India > -- next part -- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20100615/79863544/attachment.htm > > -- > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 36, Issue 40 > > -- ### ** Thaneshwor Prashad Kaloni TWAS-BOSE FELLOW /JRF S N Bose national Centre for Basic Sciences Kolkata 700098, INDIA -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100615/5ca9cc20/attachment-0001.htm
[Pw_forum] BUG: OpenMP in espresso 4.2
Henning Glawe wrote: > just found a small bug in configure.ac, which prevented > the openmp compiler flag to be added. thank you! P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
[Pw_forum] Pw_forum Digest, Vol 36, Issue 40
; > > >>> I want calculated IR and Raman of > >>> nanoribbon. > > The problem is when the code calcualtion second order response, it > > > >>> is not convergence. > > --- > Loc Duong Dinh > Ms-Ph.D Student > Sungkyunkwan Advanced Institute of Nanotechnology, > Sungkyunkwan University, > Suwon, 440-746, Korea > Email: mambom1902 at yahoo.com, ddloc at skku.edu > > > > > > -- > > > > > > -- > > Message: 5 > Date: Tue, 15 Jun 2010 12:06:30 +0900 > From: yukihiro_okuno at fujifilm.co.jp > Subject: [Pw_forum] Can we use "Blue moon sampling" in PWSCF > To: pw_forum at pwscf.org > Message-ID: > mta.fujifilm.co.jp> > > Content-Type: text/plain; charset=US-ASCII > > > Dear PWSCF users and developmers. > > We want to calculate the reactive system and in order to calculate > > such a system, I knew the constrained dynamics is useful like > > J.Am.Chem.Soc (1998) vol 120 2746 > > which use "Blue moon sampling" that imposes constrained condition > in MD. > > (Blue moon sampling's paper are > > Journal of Chemical Physics vol 109 7737 (1998) ) > > Can we use "Blue moon sampling" in PWSCF ? > > (I found in CPV, there are "SHAKE" method and can we use > > it instead of "Blue moon sampling " ? ) > > Sincerely. > > Yukihiro Okuno. > > > > > -- > > Message: 6 > Date: Mon, 14 Jun 2010 22:50:54 -0700 (PDT) > From: nand > Subject: [Pw_forum] Wrong Mn Pdos Orbital > To: pw_forum at pwscf.org > Message-ID: <564352.34465.qm at web65810.mail.ac4.yahoo.com> > Content-Type: text/plain; charset="us-ascii" > > Hi All, > When I calculate Mn pdos in a supercell(of 5 atom Mn1 As4) with 4 As atoms > in GaAs structure it generates a file named prefix.pdos_#1(Mn)_wfc#5d when i > am expecting wfc to be 3d. How ever it gets corrected automatically for a > supercell of 17 atoms( Mn1As4Ga12). Plz tell if its a serious bug or i can > assume it to be 3d and why we get this error. > > Thanking in advance > > Nand Kr Rana > Ranchi Univeristy > Inadia > > > > > -- next part -- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20100614/a2b93cc3/attachment-0001.htm > > -- > > Message: 7 > Date: Tue, 15 Jun 2010 11:23:16 +0530 > From: Bipul Rakshit > Subject: Re: [Pw_forum] Wrong Mn Pdos Orbital > To: PWSCF Forum > Message-ID: > > Content-Type: text/plain; charset="iso-8859-1" > > the 5d here doesnt mean the principle quantum no.=5 > > > > On Tue, Jun 15, 2010 at 11:20 AM, nand wrote: > > > Hi All, > > When I calculate Mn pdos in a supercell(of 5 atom Mn1 As4) with 4 As atoms > > in GaAs structure it generates a file named prefix.pdos_#1(Mn)_wfc#5d > > when i am expecting wfc to be 3d. How ever it gets corrected automatically > > for a supercell of 17 atoms( Mn1As4Ga12). Plz tell if its a serious bug or i > > can assume it to be 3d and why we get this error. > > > > Thanking in advance > > > > Nand Kr Rana > > Ranchi Univeristy > > Inadia > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > -- > Dr. Bipul Rakshit > Research Associate, > S N Bose Centre for Basic Sciences, > Salt Lake, > Kolkata 700 098 > India > -- next part -- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20100615/79863544/attachment.htm > > -- > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 36, Issue 40 > > > > > -- > ### > ** > Thaneshwor Prashad Kaloni > TWAS-BOSE FELLOW /JRF > S N Bose national Centre for Basic Sciences > Kolkata 700098, > INDIA > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > 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 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100615/0b77c985/attachment-0001.htm
[Pw_forum] Can we use "Blue moon sampling" in PWSCF
Dear PWSCF users and developmers. We want to calculate the reactive system and in order to calculate such a system, I knew the constrained dynamics is useful like J.Am.Chem.Soc (1998) vol 120 2746 which use "Blue moon sampling" that imposes constrained condition in MD. (Blue moon sampling's paper are Journal of Chemical Physics vol 109 7737 (1998) ) Can we use "Blue moon sampling" in PWSCF ? (I found in CPV, there are "SHAKE" method and can we use it instead of "Blue moon sampling " ? ) Sincerely. Yukihiro Okuno.
[Pw_forum] BUG: OpenMP in espresso 4.2
Moin, just found a small bug in configure.ac, which prevented the openmp compiler flag to be added. -- c u henning -- next part -- A non-text attachment was scrubbed... Name: espresso-4.2-omp-configure-fix.diff Type: text/x-diff Size: 539 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100615/2c0e5707/attachment.diff
[Pw_forum] Wrong Mn Pdos Orbital
the 5d here doesnt mean the principle quantum no.=5 On Tue, Jun 15, 2010 at 11:20 AM, nand wrote: > Hi All, > When I calculate Mn pdos in a supercell(of 5 atom Mn1 As4) with 4 As atoms > in GaAs structure it generates a file named prefix.pdos_#1(Mn)_wfc#5d > when i am expecting wfc to be 3d. How ever it gets corrected automatically > for a supercell of 17 atoms( Mn1As4Ga12). Plz tell if its a serious bug or i > can assume it to be 3d and why we get this error. > > Thanking in advance > > Nand Kr Rana > Ranchi Univeristy > Inadia > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Dr. Bipul Rakshit Research Associate, S N Bose Centre for Basic Sciences, Salt Lake, Kolkata 700 098 India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100615/79863544/attachment-0001.htm
[Pw_forum] Can we use "Blue moon sampling" in PWSCF
Dear Yukihiro Okuno,
provided that you can identify a geometrical parameter
(distance, angle, etc) whose evolution is representative of the
progress of the reactive process that you want to model, you can run
several constrained MD trajectories using cp.x, where this
representative parameter ("reaction coordinate")
is constrained to several discrete values, going from the "reactant" to
"products" side, see for instance J. Chem. Phys. 2003, 119, 7445. The
free energy profile of the reaction is then obtained by integrating the
average constraint force of each of these trajectories.
(I guess the same can be done using pw.x)
Antonio Tilocca
UCL
>5. Can we use "Blue moon sampling" in PWSCF
> (yukihiro_okuno at fujifilm.co.jp)
>
> Date: Tue, 15 Jun 2010 12:06:30 +0900
> From: yukihiro_okuno at fujifilm.co.jp
> Subject: [Pw_forum] Can we use "Blue moon sampling" in PWSCF
> To: pw_forum at pwscf.org
> Message-ID:
>mta.fujifilm.co.jp>
>
>
> Dear PWSCF users and developmers.
>
> We want to calculate the reactive system and in order to calculate
>
> such a system, I knew the constrained dynamics is useful like
>
> J.Am.Chem.Soc (1998) vol 120 2746
>
> which use "Blue moon sampling" that imposes constrained condition
> in MD.
>
> (Blue moon sampling's paper are
>
> Journal of Chemical Physics vol 109 7737 (1998) )
>
> Can we use "Blue moon sampling" in PWSCF ?
>
> (I found in CPV, there are "SHAKE" method and can we use
>
> it instead of "Blue moon sampling " ? )
>
> Sincerely.
>
> Yukihiro Okuno.
>
[Pw_forum] total potential plot
Thanks Paolo. Paolo Giannozzi wrote: > On Jun 14, 2010, at 22:50 , Matteo Cococcioni wrote: > > >> (V_ext + V_H + V_xc) >> > > V_ext = nuclear (pseudo-)potential acting on electrons? > > yes, that's what I meant. In fact I wasn't sure this corresponds to "V_bare" or to "local ionic potential". I will use plot_num = 1. regards, Matteo >> 1 = total potential V_bare+V_H + V_xc >> > > then this is what you need. > > >> 2 = local ionic potential >> > > The latest QE version is more explicit: > > >> 2 = local ionic potential V_bare >> > > > >> 2) is there any known reason why plotrho fails when trying to make >> a 2D >> plot of the potential? >> > > it doesn't fail. Run it interactively. > > P. > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
[Pw_forum] Pw_forum Digest, Vol 36, Issue 40
the Raman spectrum. I don't clear about > > > the > > > > gap of > > > > > the unperturbed system? It means the electronic band gap? > > > > > > I > > > appreciate to your explanation. I am sorry about my late reply. > > > > > >>> On May 31, 2010, at 6:10 PM, loc duong ding > > >>> > > >>> wrote: > > >>> > > >>> Dear all, > > >>> > > >>> > > >>> I want calculated IR and Raman of > > >>> nanoribbon. > > > > > > The problem is when the code calcualtion second order response, it > > > > > >>> is not convergence. > > > > --- > > Loc Duong Dinh > > Ms-Ph.D Student > > Sungkyunkwan Advanced Institute of Nanotechnology, > > Sungkyunkwan University, > > Suwon, 440-746, Korea > > Email: mambom1902 at yahoo.com, ddloc at skku.edu > > > > > > > > > > > > -- > > > > > > > > > > > > -- > > > > Message: 5 > > Date: Tue, 15 Jun 2010 12:06:30 +0900 > > From: yukihiro_okuno at fujifilm.co.jp > > Subject: [Pw_forum] Can we use "Blue moon sampling" in PWSCF > > To: pw_forum at pwscf.org > > Message-ID: > >< > > OF6125EE5C.936BE9EA-ON49257743.001053D1-49257743.00A5 at mta.fujifilm.co > >.jp > > > > > > Content-Type: text/plain; charset=US-ASCII > > > > > > Dear PWSCF users and developmers. > > > > We want to calculate the reactive system and in order to calculate > > > > such a system, I knew the constrained dynamics is useful like > > > > J.Am.Chem.Soc (1998) vol 120 2746 > > > > which use "Blue moon sampling" that imposes constrained condition > > in MD. > > > > (Blue moon sampling's paper are > > > > Journal of Chemical Physics vol 109 7737 (1998) ) > > > > Can we use "Blue moon sampling" in PWSCF ? > > > > (I found in CPV, there are "SHAKE" method and can we use > > > > it instead of "Blue moon sampling " ? ) > > > > Sincerely. > > > > Yukihiro Okuno. > > > > > > > > > > -- > > > > Message: 6 > > Date: Mon, 14 Jun 2010 22:50:54 -0700 (PDT) > > From: nand > > Subject: [Pw_forum] Wrong Mn Pdos Orbital > > To: pw_forum at pwscf.org > > Message-ID: <564352.34465.qm at web65810.mail.ac4.yahoo.com> > > Content-Type: text/plain; charset="us-ascii" > > > > Hi All, > > When I calculate Mn pdos in a supercell(of 5 atom Mn1 As4) with 4 As > > atoms in GaAs structure it generates a file named > > prefix.pdos_#1(Mn)_wfc#5d when i am expecting wfc to be 3d. How ever it > > gets corrected automatically for a supercell of 17 atoms( Mn1As4Ga12). > > Plz tell if its a serious bug or i can assume it to be 3d and why we get > > this error. > > > > Thanking in advance > > > > Nand Kr Rana > > Ranchi Univeristy > > Inadia > > > > > > > > > > -- next part -- > > An HTML attachment was scrubbed... > > URL: > > http://www.democritos.it/pipermail/pw_forum/attachments/20100614/a2b93cc3 > >/attachment-0001.htm > > > > -- > > > > Message: 7 > > Date: Tue, 15 Jun 2010 11:23:16 +0530 > > From: Bipul Rakshit > > Subject: Re: [Pw_forum] Wrong Mn Pdos Orbital > > To: PWSCF Forum > > Message-ID: > > > > Content-Type: text/plain; charset="iso-8859-1" > > > > the 5d here doesnt mean the principle quantum no.=5 > > > > On Tue, Jun 15, 2010 at 11:20 AM, nand wrote: > > > Hi All, > > > When I calculate Mn pdos in a supercell(of 5 atom Mn1 As4) with 4 As > > > > atoms > > > > > in GaAs structure it generates a file named prefix.pdos_#1(Mn)_wfc#5d > > > when i am expecting wfc to be 3d. How ever it gets corrected > > > > automatically > > > > > for a supercell of 17 atoms( Mn1As4Ga12). Plz tell if its a serious bug > > > > or i > > > > > can assume it to be 3d and why we get this error. > > > > > > Thanking in advance > > > > > > Nand Kr Rana > > > Ranchi Univeristy > > > Inadia > > > > > > > > > ___ > > > Pw_forum mailing list > > > Pw_forum at pwscf.org > > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > -- > > Dr. Bipul Rakshit > > Research Associate, > > S N Bose Centre for Basic Sciences, > > Salt Lake, > > Kolkata 700 098 > > India > > -- next part -- > > An HTML attachment was scrubbed... > > URL: > > http://www.democritos.it/pipermail/pw_forum/attachments/20100615/79863544 > >/attachment.htm > > > > -- > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > End of Pw_forum Digest, Vol 36, Issue 40 > > -- - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? ? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ? ? ?I 00016 - Monterotondo Stazione (RM) ? ? ? ? ? ? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ? ? ?E-mail:
[Pw_forum] pseudo-potential for virtual atom
Dear all,
I need to produce pseudo-potential for virtual atom, something like
W_{1-x}Re_x. The pseudo-potentials from the database,
W.pw91-nsp-van.UPF and Re.pw91-nsp-van.UPF, have different number of valence
electrons states and utility vitual.x does not
work for this two ps because of this reason. However, if I make ps for these
two elements with the same number of wave functions using ld1.x,
virtual.x can not read ps files because UPF format has been changed. I tried
versions 4.1, 4.1.1 and 4.2.
What should I do to solve this problem?
Thank you in advance.
German Samolyuk,
Oak Ridge National Laboratory, USA
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[Pw_forum] Computing Second order response
so, the the Raman activity should be zero ... SB On Jun 15, 2010, at 3:50 AM, loc duong ding wrote: > I calculate zigag nano ribbon with hydrogen terminated at the edge. I checked > DOS that showed no gap. > >> yes - SB > > On Jun 14, 2010, at >>> 11:03 AM, loc duong ding wrote: > >>> what's the gap of the >> unperturbed >>> system? >>> SB >> >> Actually, this >> is the firs time I calculate the Raman spectrum. I don't clear about the gap >> of >> the unperturbed system? It means the electronic band gap? >> >> I >> appreciate to your explanation. I am sorry about my late reply. >> >> >> >> >>>> On May 31, 2010, at 6:10 PM, loc duong ding >> >>>> wrote: >> >>>> Dear all, >>>> >> >>>> I want calculated IR and Raman of >>>> nanoribbon. >> The problem is when the code calcualtion second order response, it >> >>>> is not convergence. > > --- > Loc Duong Dinh > Ms-Ph.D Student > Sungkyunkwan Advanced Institute of Nanotechnology, > Sungkyunkwan University, > Suwon, 440-746, Korea > Email: mambom1902 at yahoo.com, ddloc at skku.edu > > > > > > -- > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > 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 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100615/04ca845a/attachment.htm
[Pw_forum] SIGSEGV, segmentation fault occurred
nazari at iasbs.ac.ir wrote: > ifort 11.1.072, mkl -- 11.1.07, and Intel MPI 4.0, try OpenMPI P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
[Pw_forum] total potential plot
On Jun 14, 2010, at 22:50 , Matteo Cococcioni wrote: > (V_ext + V_H + V_xc) V_ext = nuclear (pseudo-)potential acting on electrons? > 1 = total potential V_bare+V_H + V_xc then this is what you need. > 2 = local ionic potential The latest QE version is more explicit: > 2 = local ionic potential V_bare > 2) is there any known reason why plotrho fails when trying to make > a 2D > plot of the potential? it doesn't fail. Run it interactively. P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Wrong Mn Pdos Orbital
On Jun 15, 2010, at 7:50 , nand wrote: > When I calculate Mn pdos in a supercell(of 5 atom Mn1 As4) with 4 > As atoms in GaAs structure it generates a file named prefix.pdos_#1 > (Mn)_wfc#5d when i am expecting > wfc to be 3d. wfc#5d does not mean "atomic orbital 5d", but "atomic orbital number 5, l=2" ! 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) P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Computing Second order response
I don't understand why Raman activity in this case is zero. In practical, metallic system also provide Raman peak (ex. Carbon nannotube). I try to calculate graphene (no gap) and I get the proper result. Can you give some more explanation or suggest me some reference about this topic? I appreciate to your instructions. >So, the the Raman activity should be > zero ... >SB On Jun 15, 2010, at 3:50 AM, loc duong ding > wrote: > I calculate zigag nano ribbon with hydrogen terminated at the > edge. I checked DOS that showed no gap. > >> yes - SB > > > On Jun 14, 2010, at >>> 11:03 AM, loc duong ding > wrote: > >>> what's the gap of the >> unperturbed > >>> system? >>> SB >> >> Actually, > this >> is the firs time I calculate the Raman spectrum. I don't clear > about the gap of >> the unperturbed system? It means the electronic > band gap? --- Loc Duong Dinh Ms-Ph.D Student Sungkyunkwan Advanced Institute of Nanotechnology, Sungkyunkwan University, Suwon, 440-746, Korea Email: mambom1902 at yahoo.com, ddloc at skku.edu
[Pw_forum] plotband.x problem
Dear all Hi I did a scf and nscf calculation for Cdse Zinc Blende structure. i wanted to plot the band structure, so i used bands.x to produce band.dat(band structure data file) and it did not report any error and band structure data were successfully written to the file and i used the plotband.x to plot my data. but when i want to see the final .ps file, i just see a sentence : " Loading . . ." , and it doesn't show any diagram. but i can plot the band structure by Microsoft excel software. I would appreciate if you help me in this regard. M. Samadpour PHD student Sharif university of technology Tehran Iran -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100615/7b68e52e/attachment.htm
