[Wien] 回复： Problem in the Interfacial energy calculation

[Stefaan Cottenier]

> You are right. My computer has 4 cores, but I am not about the
> setting about parallel calculation. Could you give me about that?

I can, but I won't. The reason:

>> read the sections in the usersguide about (k-point)
>> parallelization.

Sec. 5.5 has everything you need.

Stefaan


> ------------------------------------------------------------------------
>
>
*发件人：* Stefaan Cottenier <Stefaan.Cottenier at UGent.be>
> *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, 4:05 下午 *主
> 题:* Re: [Wien] Problem in the Interfacial energy calculation
>
>
> 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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