[Wien] 回复： Problem in the Interfacial energy calculation

Laurence Marks L-marks at northwestern.edu
Wed Jan 23 14:47:16 CET 2013 

So many things wrong:
1. Why are you hiding what the atoms are? We have many other things to do,
we are not going to steal your structure.
2. Atoms close to 1/3, 1/2 & 2/3 ? Probably they should be at the fractions
for the right symmetry.
3. RMT 2? Did you ignore setrmt ?
4. For k-pts the density in reciprocal space matters, so 9x9x3 is wrong.
3x3x3 is perhaps, but as mentioned above since you are hiding details
nobody except you can decide.
5. For a 20 atom low symmetry structure it will be slow. To improve the
speed you need to improve the physical model. Have you worked through the
examples for TiC and others to learn first?

---------------------------
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
 On Jan 23, 2013 6:47 AM, "Yu LI" <mywien2k at yahoo.com.cn> wrote:

>   The more about the structure, the calculation detail and the computer
> configuration are as follows, please tell me what's wrong about my setting?
>  Thank you!
>
>  The interface structure is:
> (AB)(AB)|(C)(C)
> The lattice parameters are:
> a=b=c=20.928830
> α=β=γ=90
> The coordinates of the three atoms are:
> ATOM  A-1: X=0.33431200 Y=0.33431200 Z=0.10000000
> ATOM  A-2: X=0.33431200 Y=0.33431200 Z=0.90000000
> ATOM  A-3: X=0.33431200 Y=0.66568800 Z=0.10000000
> ATOM  A-4: X=0.33431200 Y=0.66568800 Z=0.90000000
> ATOM  A-5: X=0.66568800 Y=0.33431200 Z=0.10000000
> ATOM  A-6: X=0.66568800 Y=0.33431200 Z=0.90000000
> ATOM  A-7: X=0.66568800 Y=0.66568800 Z=0.10000000
> ATOM  A-8: X=0.66568800 Y=0.66568800 Z=0.90000000
> ATOM  A-9: X=0.50000000 Y=0.50000000 Z=0.33431500
> ATOM  B-1: X=0.50000000 Y=0.50000000 Z=0.10000000
> ATOM  B-2: X=0.50000000 Y=0.50000000 Z=0.90000000
> ATOM  B-3: X=0.33431200 Y=0.33431200 Z=0.33431500
> ATOM  B-4: X=0.33431200 Y=0.66568800 Z=0.33431500
> ATOM  B-5: X=0.66568800 Y=0.33431200 Z=0.33431500
> ATOM  B-6: X=0.66568800 Y=0.66568800 Z=0.33431500
> ATOM  B-7: X=0.33431200 Y=0.33431200 Z=0.53431400
>  ATOM  C-1: X=0.33431200 Y=0.66568800 Z=0.53431400
> ATOM  C-2: X=0.66568800 Y=0.33431200 Z=0.53431400
> ATOM  C-3: X=0.66568800 Y=0.66568800 Z=0.53431400
> ATOM  C-4: X=0.33431200 Y=0.50000000 Z=0.70000100
> ATOM  C-5: X=0.66568800 Y=0.50000000 Z=0.70000100
> ATOM  C-6: X=0.49896200 Y=0.33431200 Z=0.70000100
> ATOM  C-7: X=0.49896200 Y=0.66568800 Z=0.70000100
> ATOM  C-8: X=0.49896200 Y=0.49896200 Z=0.53431400
> The details for the calculations are:
> RMT=2
> nn-bondlenghth factor: 2
> sgroup: 1(P1)
> Exchange Correlation Potential: PBE-GGA(Perdew-Burke-Ernzerhof 96)
> ENERGY to separate core and valence states: -6.0Ry
> k-mesh: 9*9*3
> Perform spin-polarized calc.?: No
> The computer configurations of Dell OptiPlex 990:
> CPU：i7-2600 (4 cores, 8 threads, 3.4 GHz)
> Memory: 4GB (2x2GB)； DDR3 1333MHz SDRAM
>
>  ----
> Best wishes!
>
>  LI Yu
> Wuhan Univ. of Sci. & Tech.
>   ------------------------------
> *发件人：* Laurence Marks <L-marks at northwestern.edu>
> *收件人：* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *发送日期：* 2013年1月23日, 星期三, 7:32 上午
> *主题:* Re: [Wien] Problem in the Interfacial energy calculation
>
> Without more information nobody is going to be able to help you as we have
> no idea what your structure is, your RMTs, your cell size, your computer
> speed, cores...and more. Probably you have these incorrect, but I am just
> guessing. For certain, whenever I see "-c" I start to suspect that the
> calculation has been incorrectly setup.
>
> On Tue, Jan 22, 2013 at 5:01 PM, Yu LI <mywien2k at yahoo.com.cn> wrote:
>
>   Hi, Everybody,
>
>  When I did the calculation of the interfical energy, I cannot tolerate
> the time-consuming process of the SCF.
> It took 14 hours to finish just one iteration, and there was over 90
> iterations. My god!
>
>  I want to know, if there are some keys in the setting to do the
> calculation of the interfacial energy? My setting is normal
>  and almost accept all the recommendations which wien2k giving in every
> step. And the k-mesh is settted as 9*9*3, the model
> of the interface is 2 layers, just like AA|BB, without vacuum layer.
> The part of dayfile is as follows.
>
>  Thank you!
>
>  --
> Best wishes!
>
> LI Yu
> Wuhan University of Sci. & Tech.
>  _________________________
> BTW:
> 1) I am running WIEN2k_11.1 (Release 5/4/2011) on a machine of type Dell
> OptiPlex 990 with operating system Ubuntu, fortran compiler ifort and math
> libraries Intel MKL.
> 2) Part of Dayfile:
> ******
>     start  (2013骞?01鏈?18鏃?鏄熸湡浜?00:27:18 CST) with lapw0 (40/99 to go)
>
>      cycle 1  (2013骞?01鏈?18鏃?鏄熸湡浜?00:27:18 CST)  (40/99 to go)
>
>  >   lapw0  (00:27:18) 72.2u 0.8s 1:13.27 99.6% 0+0k 0+66936io 0pf+0w
> >   lapw1  -c    (00:28:31) 45496.0u 117.8s 12:43:02.35 99.6% 0+0k
> 248+21723056io 2pf+0w
> >   lapw2 -c     (13:11:34) 1205.4u 135.2s 52:24.00 42.6% 0+0k
> 540041720+98032io 360pf+0w
> >   lcore (14:03:59) 0.2u 0.0s 0:00.34 91.1% 0+0k 1648+2528io 8pf+0w
> >   mixer (14:04:00) 1.6u 0.7s 0:03.25 73.2% 0+0k 43616+102432io 32pf+0w
> :ENERGY convergence:  0 0.001 0
> :CHARGE convergence:  0 0.0000 0
> ec cc and fc_conv 0 1 1
>
>      cycle 2  (2013骞?01鏈?18鏃?鏄熸湡浜?14:04:04 CST)  (39/98 to go)
>
>  >   lapw0  (14:04:04) 74.0u 0.8s 1:15.34 99.3% 0+0k 3128+66960io 15pf+0w
> >   lapw1  -c    (14:05:20) 46560.1u 120.5s 13:00:51.22 99.6% 0+0k
> 4512+21706696io 20pf+0w
> >   lapw2 -c     (03:06:11)  WARNING: EF not accurate, new
> emin,emax,NE-min,NE-max -0.111909667935781
>  -0.111909660688887        139.499985070752        139.500000328804
> 1203.7u 132.1s 50:20.90 44.2% 0+0k 539624728+98024io 303pf+0w
> >   lcore (03:56:33) 0.2u 0.0s 0:00.35 77.1% 0+0k 1696+2528io 8pf+0w
> >   mixer (03:56:34) 1.6u 0.7s 0:04.22 55.2% 0+0k 77672+102432io 41pf+0w
> :ENERGY convergence:  0 0.001 0
> :CHARGE convergence:  0 0.0000 0
> ec cc and fc_conv 0 1 1
> ******
>
>
>
>
>  --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
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