[Wien] Large cell instgen_lapw : word too long
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri Nov 3 15:03:46 CET 2017
You cannot run 300 atom cells (probably metallic and with Fe and
RE-atoms !!!!) without mpi and a suitable hardware.
lapw0 is NOT the problem ! lapw1 will be restricted by NMATMAX and you
will run effectively with RKMAX=2 or similar....
Increasing NMATMAX will lead to run times of days !!! and most likely
you will run out of memory before you reach a reasonable RKMAX.
I guess that 48 GB (and only 24 cores) are not enough to run lapw1_mpi
for this case.
3 advises:
a) start out with smaller cases and learn how the program behaves with
increasing cell size.
i) Do a regular cell, no doping.
ii) Then break the symmetry. Replace in the same small cell one atom by
your impurity.
iii) Then do the first smallest possible supercell. Since we do not know
what your original cell is and how many atoms there are, it is hard to
advise you further, but try a 2x2x2 "F" cell. This is only 2 times
larger that the original cell (provided a,b,c of the original cell are
similar).
b) install mpi on your system and install the mpi-version of wien2k.
Please read carefully the parallelization section in the UG.
c) try to get access to a larger computer.
On 11/03/2017 12:04 PM, Chouaib AHMANI FERDI wrote:
> 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
> <mailto: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 <mailto: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 <mailto: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
> <mailto: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
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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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--
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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