[Wien] Problem in the Interfacial energy calculation

[Stefaan Cottenier]

Your dayfile shows that you did the calculation on just one core. If you 
want to speed up, read the sections in the usersguide about (k-point) 
parallelization.

Stefaan


On 23/01/2013 0:01, Yu LI 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
> ******
>
>
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