[Pw_forum] GIPAW: error in output
Hello, I succesfully compiled QE 4.3.2 and the corresponding GIPAW module on a Opteron 6168 linux using gfortran 4.6, acml 5.0.0 and amdlibm 3.0.1. I did the benzene-scf.in job in the GIPAW/examples/benzene-USPP/ directory. The scf energy is the same as the reference output, which is in the same directory (apparently all is okay). I've compiled the gipaw module by the common way 'make gipaw' from the source QE dir. - I hope this was okay... The gipaw calculations proceed, apparently ends normally, but the output contains several NotaNumber (NaN). Anuone have an idea qhat's wrong or could please give some hints how to solve the problem? Thank you, Carlo ... negative rho (up, down): 0.103E-03 0.000E+00 init_paw_1: ntyp= 1 rc=1.4000 rs=0.9333 init_paw_1: ntyp= 1 rc=1.4000 rs=0.9333 init_paw_1: ntyp= 1 rc=1.4000 rs=0.9333 init_paw_1: ntyp= 1 rc=1.4000 rs=0.9333 init_gipaw_1: projectors nearly linearly dependent: ntyp = 1, l/n1/n2 = 0 2 1 0.99622328 init_gipaw_1: projectors nearly linearly dependent: ntyp = 1, l/n1/n2 = 1 2 1 0.99789339 init_paw_1: ntyp= 2 rc=0.8000 rs=0.5333 init_paw_1: ntyp= 2 rc=0.8000 rs=0.5333 init_gipaw_1: projectors nearly linearly dependent: ntyp = 2, l/n1/n2 = 0 2 1 0.99987400 GIPAW: 4.81s CPU10.71s WALL Computing the magnetic susceptibility isolve=0 ethr=0.1000E-13 k-point #1 of 1 pool # 1 ik 1 ibnd 16 linter: root not converged 0.305E+07 ik 1 ibnd 16 linter: root not converged 0.139E+31 ik 1 ibnd 16 linter: root not converged 0.122E+27 End of magnetic susceptibility calculation f-sum rule (1st term): ** 0. 0. 0.-29.8546 0. 0. 0.-29.9120 f-sum rule (2nd term): -0.3248 0. 0. 0. -0.3248 0. ... Contributions to the NMR chemical shifts: --- Core contribution in ppm: Atom 1 C pos: ( 0.00 0.107679 0.00) sigma: 200.51 Atom 2 C pos: ( 0.093253 0.053840 0.00) sigma: 200.51 Atom 3 C pos: ( 0.093253 -0.053840 0.00) sigma: 200.51 Atom 4 C pos: ( 0.00 -0.107679 0.00) sigma: 200.51 Atom 5 C pos: ( -0.093253 -0.053840 0.00) sigma: 200.51 Atom 6 C pos: ( -0.093253 0.053840 0.00) sigma: 200.51 Atom 7 H pos: ( 0.00 0.191523 0.00) sigma: 0.00 Atom 8 H pos: ( 0.165864 0.095761 0.00) sigma: 0.00 Atom 9 H pos: ( 0.165864 -0.095761 0.00) sigma: 0.00 Atom 10 H pos: ( 0.00 -0.191523 0.00) sigma: 0.00 Atom 11 H pos: ( -0.165864 -0.095761 0.00) sigma: 0.00 Atom 12 H pos: ( -0.165864 0.095761 0.00) sigma: 0.00 Bare contribution in ppm: Atom 1 C pos: ( 0.00 0.107679 0.00) sigma:NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Atom 2 C pos: ( 0.093253 0.053840 0.00) sigma:NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN ... Total NMR chemical shifts in ppm: --- Atom 1 C pos: ( 0.00 0.107679 0.00) sigma:NaN C1anisotropy: NaNeta:0. C1sigma_xx= NaNaxis=( NaN NaN 0.00) C1sigma_yy= NaNaxis=( NaN NaN 0.00) C1sigma_zz= NaNaxis=( 0.00 0.00 1.00) Atom 2 C pos: ( 0.093253 0.053840 0.00) sigma:NaN C2anisotropy: NaNeta:0. C2sigma_xx= NaNaxis=( NaN NaN 0.00) C2sigma_yy= NaNaxis=( NaN NaN 0.00) C2sigma_zz= NaNaxis=( 0.00 0.00 1.00) -- -- Carlo Nervi carlo.nervi at unito.it Tel:+39 011 6707507/8 Fax: +39 011 6707855 - Dipartimento di Chimica IFM via P. Giuria 7, 10125 Torino, Italy http://lem.ch.unito.it/
[Pw_forum] Binding energy of Cu@CNT
Dear chengyu yang: > I am sorry to ask, but advice from this forum is important to help. Thanks for the appreciation, but remember that no forum is a real substitute for hard work ... Many of the questions that you (as well as many others) ask could be answered by yourself, just trying ... If you try and understand, then you wouldn't need to ask. If you do not understand, in spite of trying hard, then the answers to your legitimate (even more legitimate, after trying hard) questions would be much more instructive for you. Just a suggestion ... SB --- 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 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111024/0de252b3/attachment.htm
[Pw_forum] Partial phonon DOS
You can just use QHA in QE after IFCs calculated, then ph-pdos will be obtained directly. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-10-24 14:23:18,"jayashree.pan at jncasr.ac.in" wrote: Hi, I am a new Quantum Espresso user. I am doing phonon calculation and I also want to do partial phonon DOS using QE. There are some old posts from Prof.Eyvaz Isaev and Dr.Subhradip Ghosh, where they ware talking about it. Please help me if anyone know how to do it. Thank you. Jayashree -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111024/a0faad14/attachment.htm
[Pw_forum] Binding energy of Cu@CNT
Dear Dr. Baroni, I agree with your opinion, but my problems is that I am a material student, but I am doing research with a lot of physics, and nobody can give me much help but result is required. That's why I feel helpless sometimes. If I know in which direction should I work hard then i certainly would go. Thank you. Chengyu Yang MMAE, University of Central Florida,US 2011/10/24 Stefano Baroni > > Dear chengyu yang: > > I am sorry to ask, but advice from this forum is important to help. > > > Thanks for the appreciation, but remember that no forum is a real > substitute for hard work ... Many of the questions that you (as well as many > others) ask could be answered by yourself, just trying ... If you try and > understand, then you wouldn't need to ask. If you do not understand, in > spite of trying hard, then the answers to your legitimate (even more > legitimate, after trying hard) questions would be much more instructive for > you. > > Just a suggestion ... > > SB > > --- > 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 > > > ___ > 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/20111024/6249139b/attachment.htm
[Pw_forum] Binding energy of Cu@CNT
Thank you, Dr. Giannozzi . But my question is this: (1) How could I get the correct binding energy? May I use the C.pz-vbc.UPF and Cu.pz-d-rrkjus.UPF potential? Will the choice of potential affect the final result? (2) The literature I am reading used the projector-augmented wave(PAW) potential, and also the electron exchange and correlation is treated by using the Perdew burke Ernzerhof (PBE) formulation of the generalized gradient approximation. In fact I cannot find such potentials in all the pseudo files. (3) It also used conjugate-gradient algorithm to relax the ions, do we have this in our QE, or the algorithm are replaceable? I am sorry to ask, but advice from this forum is important to help. Thank you. Best regards. Chengyu Yang MMAE,University of Central Florida,US 2011/10/22 Paolo Giannozzi > > On Oct 22, 2011, at 19:25 , chengyu yang wrote: > > > At first I used ultrasoft potential for both cu and cnt, > > but the result is about -1.6 ev, much different from > > around -0.1 ev in the literature. > > Then I changed the potential to PAW potential, > > for that is what's used in the literature > > you also changed from LDA to PBE. It's not a minor difference, > especially if the bonding is weak. Why don't you try a few > simpler systems to start with? > > P. > --- > Paolo Giannozzi, Dept of Chemistry, > Univ. 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 > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111024/3661f5e8/attachment.htm
[Pw_forum] problem
Hello I am studying carbon nanotubes doped whith a magnatic atom. this system has been relaxed whit nspin=2 , starting_magnetization(1) = 0.9, and starting_magnetization(2) = 0.8 . is this true? befor doped carbon nanotube system relaxed whit nspin=1 , starting_magnetization(1) = 0.9 is this true? thanks for your advices -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111024/20ee82b6/attachment.htm
[Pw_forum] Partial phonon DOS
Hi, I am a new Quantum Espresso user. I am doing phonon calculation and I also want to do partial phonon DOS using QE. There are some old posts from Prof.Eyvaz Isaev and Dr. Subhradip Ghosh, where they ware talking about it. Please help me if anyone know how to do it. Thank you. Jayashree -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111024/5dd358f7/attachment.htm
