[Pw_forum] how to plot phonon phonon modes after calculation
Thank you so much Dr. Eyvaz for your help Regards, MOHNISH On Wed, Apr 7, 2010 at 3:44 PM, Eyvaz Isaev wrote: > Dear Mohnish and QE users, > > --- On Wed, 4/7/10, mohnish pandey wrote: > Is there any plotting module for phonon modes especially? > > YES, it is. Theres is plot_phonon_dispersions utility released > approximately a month ago via QE forum. > > Please follow the next link > http://www.democritos.it/pipermail/pw_forum/2010-March/016176.html > > Bests, > Eyvaz. > > --- > Prof. Eyvaz Isaev, > Theoretical Physics Department, Moscow State Institute of Steel & Alloys, > Russia, > Department of Physics, Chemistry, and Biology (IFM), Linkoping University, > Sweden > isaev at ifm.liu.se, eyvaz_isaev at yahoo.com > > > > > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Mohnish Pandey Y6927262,4th Year dual degree student, Department of Chemical Engineering, IIT KANPUR 09235721300 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100407/6de6a452/attachment.htm
[Pw_forum] generating pseudopotential for Ti
Hello, I am trying to make an alternative pseudopotential for Ti, and I have the following wanrings and errors, that I have not been able to avoid changing parameters - Generating NC pseudopotential - Generating local potential from pseudized AE potential: Matching radius rcloc = 1.1000 Local pseudo, rcloc= 1.088 Estimated cut-off energy=20.72 Ry Wfc 3S rcut= 1.088 Estimated cut-off energy= 40.68 Ry Using 4 Bessel functions for this wfc, rho(0) = 0.010 This function has0 nodes for 0 < r <1.088 Wfc 3P rcut= 1.088 Estimated cut-off energy= 149.03 Ry This function has0 nodes for 0 < r <1.088 Wfc 3D rcut= 1.088 Estimated cut-off energy= 194.63 Ry This function has0 nodes for 0 < r <1.088 Wfc 4S rcut= 3.031 Estimated cut-off energy=4.89 Ry Using 4 Bessel functions for this wfc, rho(0) = 0.010 This function has0 nodes for 0 < r <3.031 WARNING! Expected number of nodes: 0= 1- 0- 1, number of nodes found: 2. Setting wfc to zero for this iteration. (This warning will only be printed once per wavefunction) WARNING! Expected number of nodes: 1= 2- 0- 1, number of nodes found: 2. Setting wfc to zero for this iteration. (This warning will only be printed once per wavefunction) . End of All-electron run WARNING! Expected number of nodes: 0= 2- 1- 1, number of nodes found: 1. Setting wfc to zero for this iteration. (This warning will only be printed once per wavefunction) WARNING! Expected number of nodes: 0= 3- 2- 1, number of nodes found: 1. Setting wfc to zero for this iteration. (This warning will only be printed once per wavefunction) %% from run_pseudo : error # 1 Errors in PS-KS equation %% The input is the following title='Ti ultrasofts pp', zed=22.0, iswitch=3, rel=1, dft='PBE' config='[Ne] 3s2 3p6 3d2 4s2 4p0', !nld=2, / pseudotype=2, upf_v1_format=.true., file_pseudopw='Ti-pbe-rrkjus.UPF', lloc=-1, rcloc=1.10, nlcc=.false., rho0=0.01, author='EMP', / 4 3S 1 0 2.00 0.00 1.10 1.10 3P 2 1 6.00 0.00 1.10 1.10 3D 3 2 2.00 0.00 1.10 1.10 4S 2 0 2.00 0.00 3.00 3.00 nconf=1, ecutmin=20.0, ecutmax=100.0, configts(1)='[Ne] 3s2 3p6 3d2 4s2 4p0', In fact, I want to make an ultrasoft, this input is for norm conserving hust ti isolate the source of the error. thanks -- Eduardo Menendez Departamento de Fisica Facultad de Ciencias Universidad de Chile Phone: (56)(2)9787439 URL: http://fisica.ciencias.uchile.cl/~emenendez -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100407/9d82326f/attachment.htm
[Pw_forum] how to plot phonon phonon modes after calculation
Please find in attachment. Really Prof. Eyvaz had done nice work, Please thank to Prof. Eyvaz. Best Sanjeev On 7 April 2010 12:14, Eyvaz Isaev wrote: > Dear Mohnish and QE users, > > --- On Wed, 4/7/10, mohnish pandey wrote: > Is there any plotting module for phonon modes especially? > > YES, it is. Theres is plot_phonon_dispersions utility released > approximately a month ago via QE forum. > > Please follow the next link > http://www.democritos.it/pipermail/pw_forum/2010-March/016176.html > > Bests, > Eyvaz. > > --- > Prof. Eyvaz Isaev, > Theoretical Physics Department, Moscow State Institute of Steel & Alloys, > Russia, > Department of Physics, Chemistry, and Biology (IFM), Linkoping University, > Sweden > isaev at ifm.liu.se, eyvaz_isaev at yahoo.com > > > > > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- S. K. Gupta PhD Student, Dept. of Physics, Bhavnagar University. Bhavnagar, 364 022., Gujarat, India. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100407/68924db6/attachment-0001.htm -- next part -- A non-text attachment was scrubbed... Name: Plot_phonon_dispersions.tar.bz2 Type: application/x-bzip2 Size: 30151 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100407/68924db6/attachment-0001.bin
[Pw_forum] disentangle.x
Hi, please note this forum is about quantum-espresso, so please make sure that what you post here is relevant to the forum. (otherwise post it directly to me, eg when specifically related to WanT compilation etc etc) Anyway: it is actually difficult to guess what's going on here without any information about the hardware, configuration (make.sys file) and the input file you are using. close to "starting iteration loop" (assuming this means anything), nothing weird is done, the big part of the memory is already deallocated, and just some mild use of linear algebra routines is done.. some ideas: - try to compile the code using the internal blas and lapack libraries and check if the error is still there. In particular, I remember I got some run-time problems when linking some optimized version of the lapack lib (eg acml). The problems where related to calls to ZGESVD (singular value decompositon). In that case, linking acml as blas, but the internal version for the lapack lib solved the problem. - are you sure the code is compiled serially ?? (the p4_error below, when googled, leads to a lot of issues related to MPI) even if this should be perfectly legal, messing around with libraries may make things harder to understand Andrea > ? > I used disentangle.x code in WanT package do some calculation, but it stops > here > ? > ? == > ? =? Starting Iteration loop?? = > ? == > ? Initial trial subspace: projected localized orbitals > p0_13395:? p4_error: interrupt SIGx: 6 > ? > what is the problem? > ? > I run it serial. > Thanks in advance! > ? > S.D.Wang > ? > Southeast University in Nanjing,China > -- Andrea Ferretti Oxford University, Department of Materials Parks Road, Oxford OX1 3PH, UK Tel: +44 (0)1865 612796; Skype: andrea_ferretti URL: http://quasiamore.mit.edu Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
[Pw_forum] disentangle.x
Dear developers. I used disentangle.x code in WanT package do some calculation, but it stops here == = Starting Iteration loop = == Initial trial subspace: projected localized orbitals p0_13395: p4_error: interrupt SIGx: 6 what is the problem? I run it serial. Thanks in advance! S.D.Wang Southeast University in Nanjing,China -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100407/db6f5801/attachment.htm
[Pw_forum] how to plot phonon phonon modes after calculation
Dear users , I have followed the example 06 to calculate phonon modes for ZnO. I have gone through the paper by Dr. Baroni on DFPT to get insight of the calculations, but after getting all the dynamical matrix files seperately for all the the q-points I am unable to plot the phonon modes. Can anybody please tell me how to integrate all those informations and plot it.(Is there any plotting module for phonon modes especially?) Thanks alot in advance, Sincerely, MOHNISH -- Mohnish Pandey Y6927262,4th Year dual degree student, Department of Chemical Engineering, IIT KANPUR 09235721300 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100407/3853bec6/attachment.htm
[Pw_forum] how to plot phonon phonon modes after calculation
Dear Mohnish and QE users, --- On Wed, 4/7/10, mohnish pandey wrote: Is there any plotting module for phonon modes especially? YES, it is. Theres is plot_phonon_dispersions utility released approximately a month ago via QE forum. Please follow the next link http://www.democritos.it/pipermail/pw_forum/2010-March/016176.html Bests, Eyvaz. --- Prof. Eyvaz Isaev, Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
