[Wien] Error in LAPWdm
Hi dear all, I have a problem about my case in GGA+U calculations. My case is Np0.03Sc0.97PdBi and I made a supercell for this case.These calculations is in presence of spin-orbit interaction. I had an Error in lapwdm in first sycle of my calculations. I referenced to this link in mailinglist : " http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12584.html"; to solve my problem but when I run spin-orbit interaction and I answer to these questions: Do you have a spinpolarize case?(y/N) yes Do you want to use the new struct for SO calulations?(y/N) yes according to above link, I have an Error in second sycle of my calulations: Error in LAPW1 'SELECT' - no energy limits found for atom 1 L=0 'SELECT' - E-bottom -200. E-top -4.76080 please help and guide me about this problem. Thank you very much ___ 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] error in calculation
Dear Bhat Tahir, The problem can be in your case.in1 file. Will you first try the suggested solutions at http://www.wien2k.at/reg_user/faq/qtlb.html HTH Tomas -- Původní zpráva -- Od: bhat tahir Komu: wien@zeus.theochem.tuwien.ac.at Datum: 22. 3. 2016 12:34:21 Předmět: [Wien] error in calculation " dear sir, when i tried to calculate the c/a ratio at constant vol.there seems an error no energy limits found for atom 1 L= 1 'SELECT' - E-bottom -3.72923 E-top -200.0 i want to know where to adjust this energy.. ___ 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] error in calculation
dear sir, when i tried to calculate the c/a ratio at constant vol.there seems an error no energy limits found for atom 1 L= 1 'SELECT' - E-bottom -3.72923 E-top -200.0 i want to know where to adjust this energy.. ___ 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] BSE
Thanks. On Tue, Mar 22, 2016 at 3:39 AM, Peter Blaha wrote: > Hard to say. > > Please note: BSE is run only once (or a few times to check convergence), but > no scf cycle and in particular no structure optimization. Thus TIME is > usually not so much of a problem, but it is "quality" of computer. > > A 16 atom cell for BSE needs probably huge memory and you may need at least > 512 cores (32 nodes a 16 cores, each with 64-128GB RAM) with a FAST > infiniband for 3 days for a single run. > > And: it does NOT run on 64 cores only (even not in 3 weeks) > it does not run without fast network > > > > > On 03/22/2016 11:11 AM, Yundi Quan wrote: >> >> I have a unit cell with 16 atoms and I ran my jobs on a cluster which >> charges around 0.02 dollar per CPU hour. I guess it would be too >> expensive to do the BSE calculation. >> >> >> >> On Tue, Mar 22, 2016 at 2:59 AM, Peter Blaha >> wrote: >>> >>> I updatedwww.wien2k.at/reg_user >>> >>> For BSE the same conditions apply as for the NCM code. >>> >>> Please be aware, BSE requires even for the simplest systems a big cluster >>> with 64-512 cores and you really need to know how to install and run big >>> mpi >>> parallel programs. >>> The documentation is quite incomplete and pits and pieces exists coming >>> from >>> different users / times, so not all info may be up to date. >>> >>> Regards >>> >>> On 03/18/2016 08:32 AM, Yundi Quan wrote: How to download BSE code? I can't find it on the WIEN2k download page. ___ 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 >>> >>> -- >>> >>>P.Blaha >>> >>> -- >>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >>> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at >>> WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php >>> >>> -- >>> >>> ___ >>> 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 >> > > -- > > P.Blaha > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -- > ___ > 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] BSE
Hard to say. Please note: BSE is run only once (or a few times to check convergence), but no scf cycle and in particular no structure optimization. Thus TIME is usually not so much of a problem, but it is "quality" of computer. A 16 atom cell for BSE needs probably huge memory and you may need at least 512 cores (32 nodes a 16 cores, each with 64-128GB RAM) with a FAST infiniband for 3 days for a single run. And: it does NOT run on 64 cores only (even not in 3 weeks) it does not run without fast network On 03/22/2016 11:11 AM, Yundi Quan wrote: I have a unit cell with 16 atoms and I ran my jobs on a cluster which charges around 0.02 dollar per CPU hour. I guess it would be too expensive to do the BSE calculation. On Tue, Mar 22, 2016 at 2:59 AM, Peter Blaha wrote: I updatedwww.wien2k.at/reg_user For BSE the same conditions apply as for the NCM code. Please be aware, BSE requires even for the simplest systems a big cluster with 64-512 cores and you really need to know how to install and run big mpi parallel programs. The documentation is quite incomplete and pits and pieces exists coming from different users / times, so not all info may be up to date. Regards On 03/18/2016 08:32 AM, Yundi Quan wrote: How to download BSE code? I can't find it on the WIEN2k download page. ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ 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] please help!
Hi Dear all. I did experimental research and simulation of solid materials: FeNi, FeNiCo, AIn2P2 (A = Ca, Sr, Ba). now I want use Wien2k to calculate the structural , elastic, electronic and optical properties of some recently developed solid materials. i downlaoded the latest version of wien2k. please coud i use it, is everyone can use the 2000th license of WIEN2k? and how coud i find the 2000th license? ** Nacir GUECHI Docteur en Physique du solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/___ 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] Error during optimization of spinel compound CoFe2O4
Hi.I think this is due to the following factors: - set RMT reduction to -1% and mixing factor to 0.1 my greetings ** Nacir GUECHI Docteur en Physique du solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ Le Mardi 22 mars 2016 8h47, GM RAI a écrit : Dear all we are facing the following trouble while optimization of spinel compound. ERROR status in OPT_vol__-2.0 > stop error LAPW1 END LAPW1 END LAPW0 END PS: We have did this calculation for -5 0 5 as well but found the same error Kindly guide to overcome this problem. Best wishes -- Dr. G. Murtaza ___ 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] BSE
I have a unit cell with 16 atoms and I ran my jobs on a cluster which charges around 0.02 dollar per CPU hour. I guess it would be too expensive to do the BSE calculation. On Tue, Mar 22, 2016 at 2:59 AM, Peter Blaha wrote: > I updatedwww.wien2k.at/reg_user > > For BSE the same conditions apply as for the NCM code. > > Please be aware, BSE requires even for the simplest systems a big cluster > with 64-512 cores and you really need to know how to install and run big mpi > parallel programs. > The documentation is quite incomplete and pits and pieces exists coming from > different users / times, so not all info may be up to date. > > Regards > > On 03/18/2016 08:32 AM, Yundi Quan wrote: >> >> How to download BSE code? I can't find it on the WIEN2k download page. >> ___ >> 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 >> > > -- > > P.Blaha > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -- > > ___ > 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] BSE
I updatedwww.wien2k.at/reg_user For BSE the same conditions apply as for the NCM code. Please be aware, BSE requires even for the simplest systems a big cluster with 64-512 cores and you really need to know how to install and run big mpi parallel programs. The documentation is quite incomplete and pits and pieces exists coming from different users / times, so not all info may be up to date. Regards On 03/18/2016 08:32 AM, Yundi Quan wrote: How to download BSE code? I can't find it on the WIEN2k download page. ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ 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] Error during optimization of spinel compound CoFe2O4
Dear all we are facing the following trouble while optimization of spinel compound. ERROR status in OPT_vol__-2.0 > stop error LAPW1 END LAPW1 END LAPW0 END PS: We have did this calculation for -5 0 5 as well but found the same error Kindly guide to overcome this problem. Best wishes -- Dr. G. Murtaza ___ 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