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- | ===== Lattice parameter ===== | ||
- | |||
- | In this section, we explain how to optimize the lattice parameter of Ci bulk fcc structure. The fcc structure is characterized by single distinct atom per unit cell with relative coordinates ''(0 ,0 ,0)'' . The lattice vector is defined in the relative coordinates ''alat*(1/4, 1/4, 1/4)''. | ||
- | Detail description of the diamond structure can be found [[http://en.wikipedia.org/wiki/Cubic_crystal_system|elsewhere]]. | ||
- | There is an elegant way to rescale atomic coordinates, lattice vector and k-points by only one parameter **''rescal''** defined in the section **''&OPTIONS''**. | ||
- | Our input atomic coordinates written in **''Cu_bulk.bas''** look like: | ||
- | |||
- | 1 | ||
- | 29 0.00000 0.00000 0.00000 | ||
- | |||
- | The lattice vector is defined in **''Cu_bulk.lvs''** file: | ||
- | |||
- | 0.70711 0.00000 0.00000 | ||
- | 0.35355 0.61237 0.00000 | ||
- | 0.35355 0.20412 0.57735 | ||
- | |||
- | The k-points 8x8x8 Monkhorst-Pack grid can be by Oh symmetry reduced into 128 k-points. They are in **''Cu_bulk.kpts''** file: | ||
- | |||
- | 128 | ||
- | -1.07541645 -0.62089056 -0.10467514 0.00781250 | ||
- | -1.07541645 -0.62089056 -0.07476795 0.00781250 | ||
- | -1.07541645 -0.62089056 -0.04486077 0.00781250 | ||
- | -1.07541645 -0.62089056 -0.01495359 0.00781250 | ||
- | -1.07541645 -0.26609597 -0.10467514 0.00781250 | ||
- | -1.07541645 -0.26609597 -0.07476795 0.00781250 | ||
- | -1.07541645 -0.26609597 -0.04486077 0.00781250 | ||
- | -1.07541645 -0.26609597 -0.01495359 0.00781250 | ||
- | -1.07541645 0.08869865 -0.10467514 0.00781250 | ||
- | -1.07541645 0.08869865 -0.07476795 0.00781250 | ||
- | -1.07541645 0.08869865 -0.04486077 0.00781250 | ||
- | -1.07541645 0.08869865 -0.01495359 0.00781250 | ||
- | -1.07541645 0.44349325 -0.10467514 0.00781250 | ||
- | -1.07541645 0.44349325 -0.07476795 0.00781250 | ||
- | -1.07541645 0.44349325 -0.04486077 0.00781250 | ||
- | -1.07541645 0.44349325 -0.01495359 0.00781250 | ||
- | -1.07541645 0.79828787 -0.10467514 0.00781250 | ||
- | -1.07541645 0.79828787 -0.07476795 0.00781250 | ||
- | -1.07541645 0.79828787 -0.04486077 0.00781250 | ||
- | -1.07541645 0.79828787 -0.01495359 0.00781250 | ||
- | 1.38267840 -0.26609593 -0.10467514 0.00781250 | ||
- | 1.38267840 -0.26609593 -0.07476795 0.00781250 | ||
- | 1.38267840 -0.26609593 -0.04486077 0.00781250 | ||
- | 1.38267840 -0.26609593 -0.01495359 0.00781250 | ||
- | 1.38267840 0.08869869 -0.10467514 0.00781250 | ||
- | 1.38267840 0.08869869 -0.07476795 0.00781250 | ||
- | 1.38267840 0.08869869 -0.04486077 0.00781250 | ||
- | 1.38267840 0.08869869 -0.01495359 0.00781250 | ||
- | -1.07541645 -0.97568511 -0.10467514 0.00781250 | ||
- | -1.07541645 -0.97568511 -0.07476795 0.00781250 | ||
- | -1.07541645 -0.97568511 -0.04486077 0.00781250 | ||
- | -1.07541645 -0.97568511 -0.01495359 0.00781250 | ||
- | -0.76815462 -0.79828787 -0.10467514 0.00781250 | ||
- | -0.76815462 -0.79828787 -0.07476795 0.00781250 | ||
- | -0.76815462 -0.79828787 -0.04486077 0.00781250 | ||
- | -0.76815462 -0.79828787 -0.01495359 0.00781250 | ||
- | -0.76815462 -0.44349325 -0.10467514 0.00781250 | ||
- | -0.76815462 -0.44349325 -0.07476795 0.00781250 | ||
- | -0.76815462 -0.44349325 -0.04486077 0.00781250 | ||
- | -0.76815462 -0.44349325 -0.01495359 0.00781250 | ||
- | -0.76815462 -0.08869865 -0.10467514 0.00781250 | ||
- | -0.76815462 -0.08869865 -0.07476795 0.00781250 | ||
- | -0.76815462 -0.08869865 -0.04486077 0.00781250 | ||
- | -0.76815462 -0.08869865 -0.01495359 0.00781250 | ||
- | -0.76815462 0.26609597 -0.10467514 0.00781250 | ||
- | -0.76815462 0.26609597 -0.07476795 0.00781250 | ||
- | -0.76815462 0.26609597 -0.04486077 0.00781250 | ||
- | -0.76815462 0.26609597 -0.01495359 0.00781250 | ||
- | -0.76815462 0.62089056 -0.10467514 0.00781250 | ||
- | -0.76815462 0.62089056 -0.07476795 0.00781250 | ||
- | -0.76815462 0.62089056 -0.04486077 0.00781250 | ||
- | -0.76815462 0.62089056 -0.01495359 0.00781250 | ||
- | -0.76815462 0.97568518 -0.10467514 0.00781250 | ||
- | -0.76815462 0.97568518 -0.07476795 0.00781250 | ||
- | -0.76815462 0.97568518 -0.04486077 0.00781250 | ||
- | -0.76815462 0.97568518 -0.01495359 0.00781250 | ||
- | -0.76815462 1.33047974 -0.10467514 0.00781250 | ||
- | -0.76815462 1.33047974 -0.07476795 0.00781250 | ||
- | -0.76815462 1.33047974 -0.04486077 0.00781250 | ||
- | -0.76815462 1.33047974 -0.01495359 0.00781250 | ||
- | -0.76815462 -1.15308248 0.61309722 0.00781250 | ||
- | -0.76815462 -1.15308248 0.64300440 0.00781250 | ||
- | -0.76815462 -1.15308248 0.67291158 0.00781250 | ||
- | -0.76815462 -1.15308248 0.70281876 0.00781250 | ||
- | -0.46089280 -0.97568518 -0.10467514 0.00781250 | ||
- | -0.46089280 -0.97568518 -0.07476795 0.00781250 | ||
- | -0.46089280 -0.97568518 -0.04486077 0.00781250 | ||
- | -0.46089280 -0.97568518 -0.01495359 0.00781250 | ||
- | -0.46089280 -0.62089056 -0.10467514 0.00781250 | ||
- | -0.46089280 -0.62089056 -0.07476795 0.00781250 | ||
- | -0.46089280 -0.62089056 -0.04486077 0.00781250 | ||
- | -0.46089280 -0.62089056 -0.01495359 0.00781250 | ||
- | -0.46089280 -0.26609597 -0.10467514 0.00781250 | ||
- | -0.46089280 -0.26609597 -0.07476795 0.00781250 | ||
- | -0.46089280 -0.26609597 -0.04486077 0.00781250 | ||
- | -0.46089280 -0.26609597 -0.01495359 0.00781250 | ||
- | -0.46089280 0.08869865 -0.10467514 0.00781250 | ||
- | -0.46089280 0.08869865 -0.07476795 0.00781250 | ||
- | -0.46089280 0.08869865 -0.04486077 0.00781250 | ||
- | -0.46089280 0.08869865 -0.01495359 0.00781250 | ||
- | -0.46089280 0.44349325 -0.10467514 0.00781250 | ||
- | -0.46089280 0.44349325 -0.07476795 0.00781250 | ||
- | -0.46089280 0.44349325 -0.04486077 0.00781250 | ||
- | -0.46089280 0.44349325 -0.01495359 0.00781250 | ||
- | -0.46089280 0.79828787 -0.10467514 0.00781250 | ||
- | -0.46089280 0.79828787 -0.07476795 0.00781250 | ||
- | -0.46089280 0.79828787 -0.04486077 0.00781250 | ||
- | -0.46089280 0.79828787 -0.01495359 0.00781250 | ||
- | -0.46089280 1.15308249 -0.10467514 0.00781250 | ||
- | -0.46089280 1.15308249 -0.07476795 0.00781250 | ||
- | -0.46089280 1.15308249 -0.04486077 0.00781250 | ||
- | -0.46089280 1.15308249 -0.01495359 0.00781250 | ||
- | -0.46089280 -1.33047973 0.61309722 0.00781250 | ||
- | -0.46089280 -1.33047973 0.64300440 0.00781250 | ||
- | -0.46089280 -1.33047973 0.67291158 0.00781250 | ||
- | -0.46089280 -1.33047973 0.70281876 0.00781250 | ||
- | -0.15363093 -1.15308249 -0.10467514 0.00781250 | ||
- | -0.15363093 -1.15308249 -0.07476795 0.00781250 | ||
- | -0.15363093 -1.15308249 -0.04486077 0.00781250 | ||
- | -0.15363093 -1.15308249 -0.01495359 0.00781250 | ||
- | -0.15363093 -0.79828787 -0.10467514 0.00781250 | ||
- | -0.15363093 -0.79828787 -0.07476795 0.00781250 | ||
- | -0.15363093 -0.79828787 -0.04486077 0.00781250 | ||
- | -0.15363093 -0.79828787 -0.01495359 0.00781250 | ||
- | -0.15363093 -0.44349325 -0.10467514 0.00781250 | ||
- | -0.15363093 -0.44349325 -0.07476795 0.00781250 | ||
- | -0.15363093 -0.44349325 -0.04486077 0.00781250 | ||
- | -0.15363093 -0.44349325 -0.01495359 0.00781250 | ||
- | -0.15363093 -0.08869865 -0.10467514 0.00781250 | ||
- | -0.15363093 -0.08869865 -0.07476795 0.00781250 | ||
- | -0.15363093 -0.08869865 -0.04486077 0.00781250 | ||
- | -0.15363093 -0.08869865 -0.01495359 0.00781250 | ||
- | -0.15363093 0.26609597 -0.10467514 0.00781250 | ||
- | -0.15363093 0.26609597 -0.07476795 0.00781250 | ||
- | -0.15363093 0.26609597 -0.04486077 0.00781250 | ||
- | -0.15363093 0.26609597 -0.01495359 0.00781250 | ||
- | -0.15363093 0.62089056 -0.10467514 0.00781250 | ||
- | -0.15363093 0.62089056 -0.07476795 0.00781250 | ||
- | -0.15363093 0.62089056 -0.04486077 0.00781250 | ||
- | -0.15363093 0.62089056 -0.01495359 0.00781250 | ||
- | -0.15363093 0.97568518 -0.10467514 0.00781250 | ||
- | -0.15363093 0.97568518 -0.07476795 0.00781250 | ||
- | -0.15363093 0.97568518 -0.04486077 0.00781250 | ||
- | -0.15363093 0.97568518 -0.01495359 0.00781250 | ||
- | -0.15363093 1.33047974 -0.10467514 0.00781250 | ||
- | -0.15363093 1.33047974 -0.07476795 0.00781250 | ||
- | -0.15363093 1.33047974 -0.04486077 0.00781250 | ||
- | -0.15363093 1.33047974 -0.01495359 0.00781250 | ||
- | |||
- | The **''Fireball.sample''** file from which fireball.in will be created looks like this: | ||
- | |||
- | &OPTION | ||
- | basisfile = Cu_bulk.bas | ||
- | lvsfile = Cu_bulk.lvs | ||
- | kptpreference = Cu_bulk.kpts | ||
- | nstepf = 1 | ||
- | rescal = AAA | ||
- | &END | ||
- | |||
- | And finally the running script named eg. fireball.sh is here (please note, that in you directory there has to be a file called runTG.com, which obtains path to the fireball.k.x executable, or the executable itselves): | ||
- | |||
- | alat="3.21 3.22 3.23 3.24 3.25 3.26 3.27 3.28 3.29 3.30 3.31 3.32 3.33 3.34 3.35 3.36 3.37 3.38 3.39" | ||
- | for i in $alat; | ||
- | do | ||
- | echo $i | ||
- | mkdir $i | ||
- | lattice="`echo $i`"; | ||
- | sed "s/AAA/$lattice/g" fireball.sample > fireball.in; | ||
- | ./runTG.com > a-$i.out | ||
- | en=`grep "etot/atom" a-$i.out | cut -b50-65` | ||
- | echo $i $en >> energy.dat | ||
- | mv CHARGES $i/ | ||
- | mv a-$i.out $i/ | ||
- | done | ||
- | |||
- | |||