Thank you for your reply. I tried the conversions between struct and cif files, but the structures remains the same. 336 atomes!
I don't have MPI installed because I never had to use it, will it allow for example to run lapw0 on multiple cores in my single PC ? Faithfully, On Thu, Nov 2, 2017 at 5:52 PM Laurence Marks <l-ma...@northwestern.edu> wrote: > This is going to be tough! For the start, I would check the structure. Do > "x struct2cif" then cif2struct case.cif. I am sure there is more symmetry > than P1. > > Next, you need mpi. Without it, give up. > > On Nov 2, 2017 12:50 PM, "Chouaib AHMANI FERDI" < > ahmaniferdichou...@gmail.com> wrote: > >> Thank you very much for your response, >> >> I have tried to reduce size of the supercell and ended with 336 atoms. I >> have done what you said and accepted the symmetry proposed by sgroup (it >> was 1_P1, I don't know if it is any different from P) now the >> initialization phase is done successfully, but it is taking too long. >> (Lapw0 : 50 min, 5.5 Gb of RAM, dstart : 40 min) >> I have a single PC with Intel Xeon 24 cores with each have frequencies >> ranging from 1600 Mhz to 2900 Mhz and 48 Gb of RAM >> How can I make the most of it and shorten the calculation time ? >> especially since I can only run Lapw0 in one single core. >> >> Faithfully, >> > On Wed, Nov 1, 2017 at 5:57 PM, Laurence Marks <l-ma...@northwestern.edu> >> wrote: >> > Obviously something is very wrong, so you should not move forward until >>> you have worked out what and obtained a reasonable starting density. >>> >>> Probably something is wrong with how you setup the cell (case.struct), >>> and going for 0.5% doping is probably too bold. (Unless you have >>> considerable computer resources available it will take forever or not run.) >>> >>> I suggest starting with something more modest, for instance a 2x2x2 cell >>> so only 1/8 of sites is doped. Use the symmetry that Wien2k finds, don't >>> stay with P1. You will have to learn how to handle the Ln since the 4f >>> electrons are nasty. Start small first, later decide if you really need to >>> go large. >>> >>> On Wed, Nov 1, 2017 at 12:48 PM, Chouaib AHMANI FERDI < >>> ahmaniferdichou...@gmail.com> wrote: >>> >>>> Greetings wien2k users, >>>> >>>> I was hoping someone would help me with this issue. >>>> >>>> I was trying to run a doped structure by substituting 0.5 % of Fe atoms >>>> with Rare Earth elements, which led me to construct a cell with 200 Fe >>>> atoms to allow me to substitute 1 Fe atom with a rare earth element, the >>>> supercell contains now 672 atoms. During the initialization phase, I ran >>>> Instgen_lapw, it printed a message : word too long. I continued with lstart >>>> and that is the output I get for Fe atom >>>> >>>> Atomic configuration for atom: Fe1 Z= 26.00 >>>> E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state >>>> 1S -574.465563 -573.811605 1.00 1.00 1.0000 T >>>> 2S -112.207783 -111.044997 1.00 1.00 1.0000 T >>>> 2P* -105.501253 -104.116713 1.00 1.00 1.0000 T >>>> 2P -104.461405 -103.084982 2.00 0.00 1.0000 T >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 8.00000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 62.0000000000000 26 >>>> NUMBER OF ELECTRONS NE IZ 64.0000000000000 26 >>>> LSTART ENDS >>>> 10.9u 0.1s 0:11.05 99.9% 0+0k 0+58160io 0pf+0w >>>> >>>> >>>> Do I take it from this results that the supercell is very large ? If >>>> so, Is there any other way to do the doping of 0.5 % ? >>>> >>>> Thank you in advance. >>>> >>>> Faithfully, >>>> >>>> >>>> -- >>>> AHMANI FERDI Chouaïb >>>> "Laboratoire Matériaux Nanomatériaux Nanomagnétisme >>>> et Enseignement des Sciences" >>>> Ecole Normale Supérieure >>>> Université Mohammed V, Rabat. >>>> Tel : +212 6 94 59 57 60 >>>> >>>> >>>> >>> >>> >>> -- >>> 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 >>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Gej9EkGNlZdNhqvkzpZoNEVses3LbOLvOLC_a0riXg4&s=488I41gVz_-N1ZM6LVyoq-zNme7aqBZFBI4jUwb6NlI&e=> >>> Co-Editor, Acta Cryst A >>> >>> _______________________________________________ >>> Wien mailing list >>> Wien@zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Gej9EkGNlZdNhqvkzpZoNEVses3LbOLvOLC_a0riXg4&s=NyVmE3Vm7ViSVK_l7Mzs6XIXXGfDKe4Fj_cVjowteK0&e=> >>> SEARCH the MAILING-LIST at: >>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Gej9EkGNlZdNhqvkzpZoNEVses3LbOLvOLC_a0riXg4&s=L_Hscdc6C1k_m7ILqxF0zF66T-7iZvrXanLkKQPhYyc&e=> >>> >>> >> >> >> -- >> AHMANI FERDI Chouaïb >> "Laboratoire Matériaux Nanomatériaux Nanomagnétisme >> et Enseignement des Sciences" >> Ecole Normale Supérieure >> Université Mohammed V, Rabat. >> Tel : +212 6 94 59 57 60 >> >> >> _______________________________________________ > 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 > -- AHMANI FERDI Chouaïb "Laboratoire Matériaux Nanomatériaux Nanomagnétisme et Enseignement des Sciences" Ecole Normale Supérieure Université Mohammed V, Rabat. Tel : +212 6 94 59 57 60
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