[Wien] Large cell instgen_lapw : word too long
Chouaib AHMANI FERDI
ahmaniferdichouaib at gmail.com
Fri Nov 3 12:04:28 CET 2017
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-marks at 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" <
> ahmaniferdichouaib at 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-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
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>>>
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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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--
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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