Last Modified 17 December 1999
If you've followed the steps on the setup page, your working directory should now look something like this:
$ ls -l total 56 -rw-r--r-- 2 mehl users 15165 May 29 14:49 SKIN -r--r--r-- 2 mehl users 24800 May 29 14:36 bcct.r24 -r--r--r-- 11 mehl 1000 3369 Oct 23 1996 spcgrp -r--r--r-- 3 mehl users 7131 May 28 15:46 w_par
Now run the static code in this directory. You'll get something like this:
$ static > output $ ls -l total 172 -rw-r----- 1 mehl users 1638 May 29 16:15 SKENG -rw-r--r-- 2 mehl users 15165 May 29 14:49 SKIN -rw-r----- 1 mehl users 63523 May 29 16:15 SKOUT -r--r--r-- 2 mehl users 24800 May 29 14:36 bcct.r24 -rw-r----- 1 mehl users 45270 May 29 16:15 output -r--r--r-- 11 mehl 1000 3369 Oct 23 1996 spcgrp -r--r--r-- 3 mehl users 7131 May 28 15:46 w_par
As usual, we are most interested in the SKENG file:
c/a= 0.7928932188134 106.495045 .245515525 .035466285 c/a= 0.8343145750507 106.495045 .244665658 .026260127 c/a= 0.8757359312880 106.495045 .253653365 .015822141 c/a= 0.9171572875253 106.495045 .255887240 .007555561 c/a= 0.9585786437626 106.495045 .253761306 .002611486 c/a= 1.0000000000000 106.495045 .255663237 .000939437 c/a= 1.0414213562373 106.495045 .254489612 .002335352 c/a= 1.0828427124746 106.495045 .254727139 .005958762 c/a= 1.1242640687119 106.495045 .252026533 .011015765 c/a= 1.1656854249492 106.495045 .250194159 .016737165 c/a= 1.2071067811865 106.495045 .245580676 .022291406 c/a= 1.2485281374238 106.495045 .236603350 .027058916 c/a= 1.2899494936611 106.495045 .226966915 .031109964 c/a= 1.3313708498984 106.495045 .218978485 .033770778 c/a= 1.3727922061357 106.495045 .212698346 .035720557 c/a= 1.4142135623730 106.495045 .207708680 .036512289 c/a= 1.4556349186104 106.495045 .210408710 .035991657 c/a= 1.4970562748477 106.495045 .215684921 .034711389 c/a= 1.5384776310850 106.495045 .222271538 .033482626 c/a= 1.5798989873223 106.495045 .229530921 .032463211 c/a= 1.6213203435596 106.495045 .237794002 .032134603 c/a= 1.6627416997969 106.495045 .246875415 .032635958 c/a= 1.7041630560342 106.495045 .251939187 .033555519 c/a= 1.7455844122715 106.495045 .254599466 .035012487 c/a= 1.7870057685088 106.495045 .258550490 .037193150 c/a= 1.8284271247461 106.495045 .261382249 .040211144
Plotting this with the gnuplot script bain.gnu produces the following graph:
This tells us that the bcc phase is stable at least against elastic distortions along the <001> direction; that the fcc phase is unstable with respect to the same type of strain, a common result for bcc transition metals; and that there is a possibly metastable bct phase near c/a = 1.6. I'll leave the question of the true stability of this structure as an exercise for the reader.
Return to the setup page.
Look at other examples.
Get other parameters from the Tight-binding periodic table.
Return to the static Reference Manual.