[Wien] Large cell instgen_lapw : word too long
Chouaib AHMANI FERDI
ahmaniferdichouaib at gmail.com
Thu Nov 2 17:49:47 CET 2017
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-marks at 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 <
> ahmaniferdichouaib at 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
> Co-Editor, Acta Cryst A
>
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--
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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