sers
? 2013?1?23?, ???, 4:05 ??
??: 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 w
ee "-c" I start to suspect that the calculation has
been incorrectly setup.
On Tue, Jan 22, 2013 at 5:01 PM, 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
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
Hi, Everybody,
When I did the calculation using wien2k, it is stoped. The part of dayfile is
as follow.**? ? cycle 40 (2013??01??17???18:40:49 CST) (1/60
to go)
> ? lapw0 (18:40:49) 71.8u 0.8s 1:12.92 99.6% 0+0k 0+66936io 0pf+0w>
? lapw1 ?-c ? (18:42:02) 1871.0u 4.9s 31
Hello everyone,
I want to calculate the interface energy of a supercell which has about 30
atoms using wien2k, but I found it spent too much time for computer to
calculate it. I am comfused about it. Is the amount of computation too much due
to the full-potential? Maybe the parame
Dears,
I am new user of wien2k and i am in the trouble of compilation of the wien2k,
please help me!The Linux system is Ubuntu 10.10 chinese version.
During the?compilation,?my selections are:
System is I: Linux (Intel ifort 12.0 compiler + mkl )
Compiler is ifort(version:12.0.3) and icc(version:1
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