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-percen >> t >> <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/wi >> e...@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 > > >
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