From 7abd87efa90ea0174b0a69f63e8ff798fc9b3006 Mon Sep 17 00:00:00 2001 From: Kane Shenton Date: Mon, 16 Sep 2024 16:35:31 +0100 Subject: [PATCH] spectral task in .param files --- docs/workshop/02_bands_dos.md | 4 +++- docs/workshop/07_xc.md | 3 ++- docs/workshop/bandstructure.tgz | Bin 2077 -> 2093 bytes 3 files changed, 5 insertions(+), 2 deletions(-) diff --git a/docs/workshop/02_bands_dos.md b/docs/workshop/02_bands_dos.md index cbfa1e8..a8178e4 100644 --- a/docs/workshop/02_bands_dos.md +++ b/docs/workshop/02_bands_dos.md @@ -41,8 +41,10 @@ Move into the graphite directory, look at the CASTEP .cell and .param files and To the .param file the task (which lets CASTEP know what you want it to do) needs to be changed to: ``` -task : bandstructure +task spectral +spectral_task bandstructure ``` + The .cell file requires a path through the Brillouin Zone along which you want the bandstructure to be plotted: ``` diff --git a/docs/workshop/07_xc.md b/docs/workshop/07_xc.md index 0c2096b..71a7f4c 100644 --- a/docs/workshop/07_xc.md +++ b/docs/workshop/07_xc.md @@ -50,7 +50,8 @@ In this first exercise, we shall explore how to use different XC functionals to Amend this to say: ``` - task : bandstructure + task spectral + spectral_task bandstructure ``` 3. We can also choose the XC functional that we wish to employ in the param file. If we set diff --git a/docs/workshop/bandstructure.tgz b/docs/workshop/bandstructure.tgz index 4641650a0947b22456436743a0ad76facb9b6b93..92b53fa98a0ee0ace74a2bdbce7186738150a627 100644 GIT binary patch literal 2093 zcmV+|2-5c-iwFP_Pv~X<1MOSubLuu0&)52|5Z$@cq_gbeDeA1t3U#DIy(Q9 zJGzwrT;ojEjE*8{lB8&7lB~#*c82t?Gn^u#AjCdGXa9Q+cGB&u|Dc!@^iO@}9)A%W zu76e1)kgoPK!yIViD(hqK3*SO!G@;Q>0j1C=WG3URIYzb(Ty`C9d8Kr_?zqh)8*Y` z?-t#4$Kye-Z}z%RV*$lz%c7>L@|O*gauk;)K*kE6kO@c1w?ub;X-0bLVdBZ*Q8Z!gSsSmG@NE5{+BzcS~X58qf_($Npk{aaU zZ~=UP$$Sy>yY#7TvxvIrH|CP8o6EclNCuZ zBvq9RiQ9h-iW>WW0)#kt{_eZNDnKnX2755>j&9L2SuL4AMbu5I1Jvt|#{D7O5jaF4 zLsKTaTIMWrEpCml4L9Z8RX2B=x6pqU)LJ0&YAvukCvA)QK1qxh%C!StQ9wjtf&&_u zo=+?qaFYA})!>)=4Y%Hcv4Efj1#4zSVVlinsQ1`?8udRXq@S+`5B<->r+#lR>I*aa zYBI};JnUL4U@*gWKyrf{`-BSu@&>CQBo4v>!Y%^K3}X_Q7n&eASl&5r%uNKDqOHMT zd(M0sE}S4XFcT7lDJk$KuO4xMh|Pej!~B&fxRGN{BQPA+%Cbp-B$P)BT`~8E5G{cv zL6N(}ZV0Tt7nd(H_j@#>&_omh4-9w?a*4-?q+)S8_~qYWkaNl>o5y#2#^r>M=`kDo zG~lvHJHeX#WFhQ|ss{AUE;{=6|}@ja|gwJ0u_;nRu|9`=2H<-k=lel)W zRcpnyR$ObvwY>g8ycBuZ!M!PjAlxP7M#KO8(etT8L;6B~ME-&~6Sg2z2-kV**q;F% ztlPD(n^NpBcZ#ybEefBKVBSuoH7)Fif+8AUbj{FowE4!f3!(ULf~-uaD9hD;BJQ-J zFD_^|WDd2!1GZr*!54=li5Uon7>Q>flsorUZYn^YnUB|DQla6}k7F<{ZmOiUj2;Up zZxNWhtuUf-Zo0W7C5pbeQnk>?^LUdv5%ei;|!+e%o|968o1q|r$PUdYeWxa=-Vz&GhMy1|Zv zb7^)){ogviYMiSlSGYjBU7Fsl5x%#{Ymh^||3BUyz`p!nmNNg}fe3*6e?^rV|9=Yb z{6FuV*LQ4|A0M(4klpSn*V4Aa$J!|v0a1Rd|agd6+`6zzZ4 z{u)OB4$uD;O_Q4Z{}kBLf7d?p?*AM7zaeM-Uoup_|1T+eAfo)F zpi0Js4~A@Zi5xt4Nl2~a;XxW!G||Ghg(~}h+|xgAu>V?l|5r7%X8-pjs6YRcL&0Jw zBE)DN9aWSGd&st#y|HC2Gjza_p6=yH=-T@RRAC;Ay%ZT%?KMItU3>RlV|kl!b9m%q z@9k9`YkKb`-e3oc_J8hUZvipDakIcb@cg$Ub(;L|6sXbv`pZ#r!9(_c)s77MH*`&I z{QoKN4ds8${%^DY+u+35XaA3p3+_Arqo{f*|1(rWZS4OkusN5&Et_3D2qX$S(nCd* zRY_A6?Te~PUqE?Daa$G@wftg4oI{mgj#$5EQm&A*4m9HsM%xv8$_??S5~I3YvN%gP zIm443lc{@q1of&qmnuX~-yTu)Ex`_D(J8W!GZtzQ3AIr`XV)m&RV>pWG3J+u`HjVQk(H z&C#&i8$8^gfAOi*d7n3V4(pT^F^?B!hkZ8Zsw&^r*>Rv}aQU0K^A(!Svdq+*eezVj zhCp8vbOn^DWUa_fp5W&if~Co Xph1HM4H`6P@WJsr^18_K7<-d23Sv8o1M>OoO`rhUZIgeh zZBxmAu5hLrt+u8ZilP~3imIuKafZyd8BP~ue+v;RJaJL&e-e^87I`lkW&j=u;F z*T1fqy3qeAP@(^8BHP4qj@JiQaLX|2^skzr^OgSFI@iCUnXNOV9B&Bq_{R1B>GJNe zdyDQmqfx)xv$~z9k%SU7RoT#W^~(lnIZDd4&AqGEl}o!DG|S~m4ZTvwsJ1~}2hykB z!&QaEQZ@~P$6T!sChehbzW}pP9WN}p4 z9*rGlKcmH*cqk63H-o97;f2%~hgNCkRW1FMr1!q34?(s4_i=#TqxG@R{%dOcOw|;v zrRciSQn>v$ph(#N6ClFj^LO7BRsm|D5!i!KXLyUA$#TJh38G$F9inb$IO+}Hj=&L$ z7@9EY)wZUwXLD|@Vf0)r`bLXsQYC?H%AkT+b05pfX?5%v&RW*C#i{Kx{q!Sc>{V{RhI1Z@ol zJ2Mv0XzqrIff9CDtMnE z3S#d=na=+U6zzXV9cmvv1>{El!2HiNME-vgRO^38wIk+$d;Gtqw)9f|XDX&9{QoJ? zfB+fY;V7auK`#&hvmoTQI;3u9;1g#db24xN5DS1UNBI2pf?t=(^{)$FyTLfA9VfNp zty(*&wUb&qspa(#@}BMRos9kV%^K)B9ZC;klR zVBM~K-GpM7c@wl=+_Lm34d$IxTFb^kBx!Q%i)pkB6K%fn>_RI3n_^uiRg~pwKM`+I z(H9rA6ETNeJ^1^n;?OP`9H|Z!ygv>FK+=PwH9>eLX<%!)`WYiXo*HozxR@fPg?V>O^jA`yeWta zgIYk)0Fu5?vdFeJ&xt&fFVJr;gHYnV7pA~TP_+LY=Pix^9G?GchM|c3{}kBLf5$oU z?*D%Ouc~_H|M?RD?*CyOi2eVQpvwPep7D4wz(0utz_(lA+by2wanB121d%_A90v~e z2+zcLBml(Hzsk`Aj|ED@IO+q0ok2wM5MfUM@rFUf*9Q{iX8=_)rhG8usSD)dnMWdO zr;i1)&_YBE9}!jd|G1}rzQX<+<^5m1Wr+OmB&a|ClS9F-XfniTZ4*_LNqfk)nSEu; zT4v~gBR!qVq118q4XDD17JDf&tlDdYPCCx+y~gr3;pXtj$KKnkI@a{wOI%WZOh#ur^zzJT)5;-)HV zdilkOB!?=$9I<-Oq+Fq{J1|;@FxsxzQ{Iw)E-|XhC5y9!(=$BlV={GbkDzW<=Sqdh z+1n$Uxh2@4EZRjD>Y9aKL`vN%puKAp%_DNgN#!tLn63LKMYL5P>V z#1hKuxPv;*=I{@1;xcfx*!KhG2Q)cvl$_j=rQ5+{|6yd^53J#!)9pXppkMe@n!L}O zJcm`vikQy}*N1&J=c+2-)!A{Nr+@jUyz>>B&9Yppcm2sz^%??mMbMGZS|uw*w(|tP z))1__xIJ_XW|`o=hG0F0yZwXQ{r1j#8%F^F0RaI40RaI40RaI40RaJl501Y9*`2V% H08jt`whJGy