[Wien] wien2k workshop, registration open
Dear Wien2k users, As announced previously, this year the traditional WIEN2k-workshop will be held from 18. - 22. Sept. 2017 at the TU Vienna, Austria. Registration is now open (see http://www.wien2k.at) In order to allow many of you to participate, we have tried to make the registration fee as cheap as possible and charge for a 5-day workshop only 350 €. For the extensive hands-on sessions you need to bring your own laptop. More details with registration, information about Hotels, ... can be found at our web site. I hope to see many of you in Vienna. Peter Blaha -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Import error, no module named numpy
The Traceback error message is from python. Its trying to do what berrypi tells it to do, so module berrypi is found and probably installed ok. However, berrypi wants python to import numpy - and that is not found. Most probably something went wrong when you installed numpy (or mathplotlib?). Try in a terminal to run python and import the module manualy. Enter at your user prompt: user-prompt:~> python Python 2.7.12 (default, Jun 28 2016, 06:57:42) [GCC] on linux2 Type "help", "copyright", "credits" or "license" for more information. import numpy # math library This probably will not work as shown here for my terminal, meaning that numpy is either not installed, or in some unexpected place and you will have to point python to that place. You will have to look into what you did to install numpy (or a module including it, like mathplotlib). Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 20.05.2017 19:43, schrieb Jameela Fatheema: Dear all, I am running wien2k version 14 on ubuntu 16.04 The purpose of my calculations is to get born effective charges for AlN. The scf has been run successfully for 1000 kpoints. And I am trying to run the command “berrypi -k 6:6:6” but I am getting the following error. ubuntu@ubuntu-7G-Series:~/project/AlNitride/12may$ berrypi -k 6:6:6 Traceback (most recent call last): File "/home/ubuntu/WIEN2k_14/SRC_BerryPI/BerryPI/berrypi", line 20, in import numpy # math library ImportError: No module named numpy I have tried to make sure that python , numpy , berrypi and wannier90 have been installed correctly but the error remains. I would like to know how to solve this problem. Kindly if anyone can help. Thank you Regards Jameela Fatheema Department of Physics University of Peshawar ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Optical properties of half-metals
Sure. That's what you normally do as long as you don't include SO interaction. ... x optic -c -up x joint -up x kram -up And then you get case.epsilonup Repeat the same with switches -dn and get case.epsilondn These two (permittivities) have to be added up to get what you measure e.g. by ellipsometry. Karel --- x --- dr. Karel Vyborny Fyzikalni ustav AV CR, v.v.i. Cukrovarnicka 10 Praha 6, CZ-16253 tel: +420220318459 On Sat, 20 May 2017, Rashid Ahmad wrote: Dear All, Is it possible to calculate optical properties of spin-up and spin-down electrons half-metals such as Heuslers, separately using WIENk? For example, refractive index of spin-up channel and spin-down channel plotted separately? Rashid ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Optical properties of half-metals
Dear Prof. Karel, Thank you very much for the reply and help! I have done the same calculations as you suggested, but when I try to plot them in xmgrace separately for spin-up and spin-down channel I fail to get the two separate independent plots. Although the same can be done with band structure plots where we can plot the band gap in spin-up and spin-down channels separately and independently. So can you suggest how to plot e.g. dielectric function or refractive index of half metal for spin-up and spin-down channels in two independent figures? I actually want to know the dependence of optical properties on the spin degrees of electrons. Best Regards Rashid On Monday, May 22, 2017 9:04 AM, Rashid Ahmad wrote: Rashid On Monday, May 22, 2017 6:57 AM, Karel Vyborny wrote: Sure. That's what you normally do as long as you don't include SO interaction. ... x optic -c -up x joint -up x kram -up And then you get case.epsilonup Repeat the same with switches -dn and get case.epsilondn These two (permittivities) have to be added up to get what you measure e.g. by ellipsometry. Karel --- x --- dr. Karel Vyborny Fyzikalni ustav AV CR, v.v.i. Cukrovarnicka 10 Praha 6, CZ-16253 tel: +420220318459 On Sat, 20 May 2017, Rashid Ahmad wrote: > Dear All, > Is it possible to calculate optical properties of > spin-up and spin-down electrons half-metals such as Heuslers, separately > using WIENk? For example, refractive index of spin-up channel and spin-down > channel plotted separately? > > Rashid > >___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] kpoint optimization
Dear Wien2k users, Is it possible that we optimize the number of k-point using Quantum espresso and then use optimized mesh in Wien2k? Warm regards Fatima ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] kpoint optimization
Yes if the QE and WIEN2k k-meshes are exactly the same. They may differ because of an applied shift for instance. This may be more difficult for metals because of the different treatment close to the Fermi energy (smearing vs. Tetrahedron), but maybe this is not that crucial. On Monday 2017-05-22 21:16, fatima DFT wrote: Date: Mon, 22 May 2017 21:16:30 From: fatima DFT Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: [Wien] kpoint optimization Dear Wien2k users, Is it possible that we optimize the number of k-point using Quantum espresso and then use optimized mesh in Wien2k? Warm regards Fatima ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] kpoint optimization
Thank you Sir, I could not understand the reply completely. Please make it little easy up to level of a DFT beginner. What I supposed to do is: use a 2x2x2 mesh in QE and go to higher mesh till I get desired accuracy in ENE or DIS conversance. Suppose I got the 8x8x8 mesh where my conversance criteria have satisfied. Then may I use 8x8x8 mesh in Wien2k as a standard k-mesh? regards On Tue, May 23, 2017 at 12:57 AM, wrote: > Yes if the QE and WIEN2k k-meshes are exactly the same. > They may differ because of an applied shift for instance. > This may be more difficult for metals because of the different > treatment close to the Fermi energy (smearing vs. Tetrahedron), > but maybe this is not that crucial. > > > On Monday 2017-05-22 21:16, fatima DFT wrote: > >> Date: Mon, 22 May 2017 21:16:30 >> From: fatima DFT >> Reply-To: A Mailing list for WIEN2k users >> >> To: A Mailing list for WIEN2k users >> Subject: [Wien] kpoint optimization >> >> >> Dear Wien2k users, >> >> Is it possible that we optimize the number of k-point using Quantum >> espresso and then use optimized mesh in Wien2k? >> >> >> Warm regards >> Fatima >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] kpoint optimization
A NxNxN mesh in WIEN2k is maybe not exactly the same as a NxNxN mesh in QE. On Monday 2017-05-22 21:47, fatima DFT wrote: Date: Mon, 22 May 2017 21:47:41 From: fatima DFT Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: Re: [Wien] kpoint optimization Thank you Sir, I could not understand the reply completely. Please make it little easy up to level of a DFT beginner. What I supposed to do is: use a 2x2x2 mesh in QE and go to higher mesh till I get desired accuracy in ENE or DIS conversance. Suppose I got the 8x8x8 mesh where my conversance criteria have satisfied. Then may I use 8x8x8 mesh in Wien2k as a standard k-mesh? regards On Tue, May 23, 2017 at 12:57 AM, wrote: Yes if the QE and WIEN2k k-meshes are exactly the same. They may differ because of an applied shift for instance. This may be more difficult for metals because of the different treatment close to the Fermi energy (smearing vs. Tetrahedron), but maybe this is not that crucial. On Monday 2017-05-22 21:16, fatima DFT wrote: Date: Mon, 22 May 2017 21:16:30 From: fatima DFT Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: [Wien] kpoint optimization Dear Wien2k users, Is it possible that we optimize the number of k-point using Quantum espresso and then use optimized mesh in Wien2k? Warm regards Fatima ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] force optimisation for a high symmetry direction
Dear Dr. Tran, I just finished the calculation for structure relaxation using: min -j 'runsp_lapw -p -ec 0.0001 -cc 0.001 -i 800 -fc 2 -NI' at the output it seems to me that my structure converses without any problem but in job file I see an error: and I am getting below message: Image PCRoutineLine Source mini 0044CFE5 Unknown Unknown Unknown mini 0040772E haupt_179 haupt.f mini 0040E700 MAIN__ 25 mini.f mini 00403906 Unknown Unknown Unknown libc.so.6 003A3FE1ECDD Unknown Unknown Unknown mini 004037F9 Unknown Unknown Unknown I after taking google help I realized that my structure is having very high symmetry and does not have internal forces. on the mailing list I got the answer that if one want to optimize the internal forces, we need to disturb the one of atomic position. My query is: My system is PbCrO3 (221). Which position do I need to shift to do internal force optimization, in which direction and how much? Thank you very much! Fatima ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] force optimisation for a high symmetry direction
If you have a structure with high symmetry such that the atom positions are not variables, then you do not relax the positions. Do not change one unless you have a really good physical reason, otherwise GIGO. On Mon, May 22, 2017 at 4:06 PM, fatima DFT wrote: > Dear Dr. Tran, > > I just finished the calculation for structure relaxation using: min -j > 'runsp_lapw -p -ec 0.0001 -cc 0.001 -i 800 -fc 2 -NI' > > at the output it seems to me that my structure converses without any > problem but in job file I see an error: > > and I am getting below message: > > Image PCRoutineLine > Source > mini 0044CFE5 Unknown Unknown Unknown > mini 0040772E haupt_179 haupt.f > mini 0040E700 MAIN__ 25 mini.f > mini 00403906 Unknown Unknown Unknown > libc.so.6 003A3FE1ECDD Unknown Unknown Unknown > mini 004037F9 Unknown Unknown Unknown > > I after taking google help I realized that my structure is having very > high symmetry and does not have internal forces. > > on the mailing list I got the answer that if one want to optimize the > internal forces, we need to disturb the one of atomic position. > > My query is: > My system is PbCrO3 (221). Which position do I need to shift to do > internal force optimization, in which direction and how much? > > > > Thank you very much! > > Fatima > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=tBsoi4tePJTclg-pJDCiTYGEMCYKcC-VL378rxHTjxI&s=GgkC0c4XVYVRM_NNAU974-mv5RT_z5Qks6LoWPtRnV0&e= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=tBsoi4tePJTclg-pJDCiTYGEMCYKcC-VL378rxHTjxI&s=owpTLZ7pRsL7bB85q1jKS9Ewuy80dJupi0wupI3wOnE&e= -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor, Acta Cryst A ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] force optimisation for a high symmetry direction
Thank you so much Sir. On Tue, May 23, 2017 at 3:02 AM, Laurence Marks wrote: > If you have a structure with high symmetry such that the atom > positions are not variables, then you do not relax the positions. > > Do not change one unless you have a really good physical reason, otherwise > GIGO. > > On Mon, May 22, 2017 at 4:06 PM, fatima DFT wrote: >> Dear Dr. Tran, >> >> I just finished the calculation for structure relaxation using: min -j >> 'runsp_lapw -p -ec 0.0001 -cc 0.001 -i 800 -fc 2 -NI' >> >> at the output it seems to me that my structure converses without any >> problem but in job file I see an error: >> >> and I am getting below message: >> >> Image PCRoutineLine >> Source >> mini 0044CFE5 Unknown Unknown Unknown >> mini 0040772E haupt_179 haupt.f >> mini 0040E700 MAIN__ 25 mini.f >> mini 00403906 Unknown Unknown Unknown >> libc.so.6 003A3FE1ECDD Unknown Unknown Unknown >> mini 004037F9 Unknown Unknown Unknown >> >> I after taking google help I realized that my structure is having very >> high symmetry and does not have internal forces. >> >> on the mailing list I got the answer that if one want to optimize the >> internal forces, we need to disturb the one of atomic position. >> >> My query is: >> My system is PbCrO3 (221). Which position do I need to shift to do >> internal force optimization, in which direction and how much? >> >> >> >> Thank you very much! >> >> Fatima >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=tBsoi4tePJTclg-pJDCiTYGEMCYKcC-VL378rxHTjxI&s=GgkC0c4XVYVRM_NNAU974-mv5RT_z5Qks6LoWPtRnV0&e= >> SEARCH the MAILING-LIST at: >> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=tBsoi4tePJTclg-pJDCiTYGEMCYKcC-VL378rxHTjxI&s=owpTLZ7pRsL7bB85q1jKS9Ewuy80dJupi0wupI3wOnE&e= > > > > -- > Professor Laurence Marks > "Research is to see what everybody else has seen, and to think what > nobody else has thought", Albert Szent-Gyorgi > www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu > Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent > Co-Editor, Acta Cryst A > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
