[Wien] Large cell instgen_lapw : word too long
Laurence Marks
L-marks at northwestern.edu
Thu Nov 2 18:51:59 CET 2017
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
>> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percen
>> t
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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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