diff -Naur atom-5.695/atm.f atom/atm.f --- atom-5.695/atm.f 2000-10-30 14:21:34.000000000 -0500 +++ atom/atm.f 2007-09-13 11:17:16.000000000 -0400 @@ -253,7 +253,7 @@ c parameter (zero=0.0d0,one=1.0d0) c - parameter(lmax=5,nrmax=2000,norbmx=40) + parameter(lmax=5,nrmax=4000,norbmx=40) c dimension r(nrmax),rab(nrmax),no(norbmx),lo(norbmx), 1 so(norbmx),zo(norbmx),cdd(nrmax),cdu(nrmax),cdc(nrmax), @@ -298,9 +298,10 @@ c This is user/plot method dependent. The atom.job c file is no longer used. c - open(unit=3,file='plot.dat',status='new',form='formatted') +c PATCH: open output files with status='unknown' + open(unit=3,file='plot.dat',form='formatted') open(unit=5,file='atom.dat',status='old',form='formatted') - open(unit=6,file='atom.out',status='new',form='formatted') + open(unit=6,file='atom.out',form='formatted') c c njtj *** modification end *** c @@ -493,10 +494,9 @@ 8003 format('plot.dat',i2) 8004 format(//,' Pseudopotential generation file number ',i2) c - open(unit=1,file=pseudofile,form='unformatted', - 1 status='new') - open(unit=3,file=plotfile,status='new', - 1 form='formatted') +c PATCH: open output files with status='unknown' + open(unit=1,file=pseudofile,form='unformatted') + open(unit=3,file=plotfile,form='formatted') endif c c njtj *** modification end *** diff -Naur atom-5.695/doc/atm3.aux atom/doc/atm3.aux --- atom-5.695/doc/atm3.aux 1969-12-31 19:00:00.000000000 -0500 +++ atom/doc/atm3.aux 2007-09-13 11:17:16.000000000 -0400 @@ -0,0 +1,13 @@ +\relax +\@writefile{toc}{\contentsline {section}{\numberline {1}About this code}{1}} +\@writefile{toc}{\contentsline {subsection}{\numberline {1.1}How to compile}{1}} +\@writefile{toc}{\contentsline {section}{\numberline {2}The input: {\tt atom.dat} file}{2}} +\@writefile{toc}{\contentsline {subsection}{\numberline {2.1}Job line}{2}} +\@writefile{toc}{\contentsline {subsection}{\numberline {2.2}Generator line}{2}} +\@writefile{toc}{\contentsline {subsection}{\numberline {2.3}Element line}{3}} +\@writefile{toc}{\contentsline {subsection}{\numberline {2.4}Grid line}{3}} +\@writefile{toc}{\contentsline {subsection}{\numberline {2.5}Orbital information block}{3}} +\@writefile{toc}{\contentsline {subsection}{\numberline {2.6}Cutoff radii line}{4}} +\@writefile{toc}{\contentsline {section}{\numberline {3}The output: {\tt atom.out} file}{4}} +\@writefile{toc}{\contentsline {section}{\numberline {4}Partial core correction}{5}} +\@writefile{toc}{\contentsline {section}{\numberline {5}Kleinman-Bylander transformation}{5}} diff -Naur atom-5.695/doc/atm3.log atom/doc/atm3.log --- atom-5.695/doc/atm3.log 1969-12-31 19:00:00.000000000 -0500 +++ atom/doc/atm3.log 2007-09-13 11:17:16.000000000 -0400 @@ -0,0 +1,186 @@ +This is pdfeTeX, Version 3.141592-1.21a-2.2 (Web2C 7.5.4) (format=pdflatex 2005.3.13) 25 JUL 2005 16:11 +entering extended mode +**atm3.tex +(./atm3.tex +LaTeX2e <2003/12/01> +Babel and hyphenation patterns for american, french, german, ngerman, b +ahasa, basque, bulgarian, catalan, croatian, czech, danish, dutch, esperanto, e +stonian, finnish, greek, icelandic, irish, italian, latin, magyar, norsk, polis +h, portuges, romanian, russian, serbian, slovak, slovene, spanish, swedish, tur +kish, ukrainian, nohyphenation, loaded. +(/usr/share/texmf/tex/latex/base/latex209.def +File: latex209.def 1998/05/13 v0.52 Standard LaTeX file + + + Entering LaTeX 2.09 COMPATIBILITY MODE + ************************************************************* + !!WARNING!! !!WARNING!! !!WARNING!! !!WARNING!! + + This mode attempts to provide an emulation of the LaTeX 2.09 + author environment so that OLD documents can be successfully + processed. It should NOT be used for NEW documents! + + New documents should use Standard LaTeX conventions and start + with the \documentclass command. + + Compatibility mode is UNLIKELY TO WORK with LaTeX 2.09 style + files that change any internal macros, especially not with + those that change the FONT SELECTION or OUTPUT ROUTINES. + + Therefore such style files MUST BE UPDATED to use + Current Standard LaTeX: LaTeX2e. + If you suspect that you may be using such a style file, which + is probably very, very old by now, then you should attempt to + get it updated by sending a copy of this error message to the + author of that file. + ************************************************************* + +\footheight=\dimen102 +\@maxsep=\dimen103 +\@dblmaxsep=\dimen104 +\@cla=\count79 +\@clb=\count80 +\mscount=\count81 +(/usr/share/texmf/tex/latex/base/tracefnt.sty +Package: tracefnt 1997/05/29 v3.0j Standard LaTeX package (font tracing) +\tracingfonts=\count82 +LaTeX Info: Redefining \selectfont on input line 101. +) +\symbold=\mathgroup4 +\symsans=\mathgroup5 +\symtypewriter=\mathgroup6 +\symitalic=\mathgroup7 +\symsmallcaps=\mathgroup8 +\symslanted=\mathgroup9 +LaTeX Font Info: Redeclaring math alphabet \mathbf on input line 293. +LaTeX Font Info: Redeclaring math alphabet \mathsf on input line 294. +LaTeX Font Info: Redeclaring math alphabet \mathtt on input line 295. +LaTeX Font Info: Redeclaring math alphabet \mathit on input line 301. +LaTeX Info: Redefining \em on input line 311. + +(/usr/share/texmf/tex/latex/base/latexsym.sty +Package: latexsym 1998/08/17 v2.2e Standard LaTeX package (lasy symbols) +\symlasy=\mathgroup10 +LaTeX Font Info: Overwriting symbol font `lasy' in version `bold' +(Font) U/lasy/m/n --> U/lasy/b/n on input line 47. +) +LaTeX Font Info: Redeclaring math delimiter \lgroup on input line 375. +LaTeX Font Info: Redeclaring math delimiter \rgroup on input line 377. +LaTeX Font Info: Redeclaring math delimiter \bracevert on input line 379. + +(/usr/share/texmf/tex/latex/base/latex209.cfg +File: latex209.cfg 2001/06/05 v1.0 teTeX customized LaTeX 2.09 compatibility mo +de setup +) +(/usr/share/texmf/tex/latex/tools/rawfonts.sty +Package: rawfonts 1994/05/08 Low-level LaTeX 2.09 font compatibility + +(/usr/share/texmf/tex/latex/tools/somedefs.sty +Package: somedefs 1994/06/01 v0.03 Toolkit for optional definitions +) +LaTeX Font Info: Try loading font information for U+lasy on input line 44. + +(/usr/share/texmf/tex/latex/base/ulasy.fd +File: ulasy.fd 1998/08/17 v2.2e LaTeX symbol font definitions +))) +(/usr/share/texmf/tex/latex/base/article.cls +Document Class: article 2004/02/16 v1.4f Standard LaTeX document class +(/usr/share/texmf/tex/latex/base/size12.clo +File: size12.clo 2004/02/16 v1.4f Standard LaTeX file (size option) +) +\c@part=\count83 +\c@section=\count84 +\c@subsection=\count85 +\c@subsubsection=\count86 +\c@paragraph=\count87 +\c@subparagraph=\count88 +\c@figure=\count89 +\c@table=\count90 +\abovecaptionskip=\skip41 +\belowcaptionskip=\skip42 +Compatibility mode: definition of \rm ignored. +Compatibility mode: definition of \sf ignored. +Compatibility mode: definition of \tt ignored. +Compatibility mode: definition of \bf ignored. +Compatibility mode: definition of \it ignored. +Compatibility mode: definition of \sl ignored. +Compatibility mode: definition of \sc ignored. +LaTeX Info: Redefining \cal on input line 506. +LaTeX Info: Redefining \mit on input line 507. +\bibindent=\dimen105 +) +No file atm3.aux. +\openout1 = `atm3.aux'. + +LaTeX Font Info: Checking defaults for OML/cmm/m/it on input line 8. +LaTeX Font Info: ... okay on input line 8. +LaTeX Font Info: Checking defaults for T1/cmr/m/n on input line 8. +LaTeX Font Info: ... okay on input line 8. +LaTeX Font Info: Checking defaults for OT1/cmr/m/n on input line 8. +LaTeX Font Info: ... okay on input line 8. +LaTeX Font Info: Checking defaults for OMS/cmsy/m/n on input line 8. +LaTeX Font Info: ... okay on input line 8. +LaTeX Font Info: Checking defaults for OMX/cmex/m/n on input line 8. +LaTeX Font Info: ... okay on input line 8. +LaTeX Font Info: Checking defaults for U/cmr/m/n on input line 8. +LaTeX Font Info: ... okay on input line 8. +LaTeX Font Info: External font `cmex10' loaded for size +(Font) <20.74> on input line 12. +LaTeX Font Info: External font `cmex10' loaded for size +(Font) <14.4> on input line 12. +LaTeX Font Info: External font `cmex10' loaded for size +(Font) <12> on input line 12. +LaTeX Font Info: External font `cmex10' loaded for size +(Font) <7> on input line 12. + +LaTeX Warning: No \author given. + +LaTeX Font Info: External font `cmex10' loaded for size +(Font) <5> on input line 12. +LaTeX Font Info: External font `cmex10' loaded for size +(Font) <8> on input line 17. +LaTeX Font Info: External font `cmex10' loaded for size +(Font) <6> on input line 17. +LaTeX Font Info: Try loading font information for OMS+cmr on input line 22. 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WESuSfR󔮫9Bz.;fDD -ez`M|s4an*Z +JHCmb*σy#Fbۊ27րC}Їꭹ)Ok29U?6Xؖm ]90n9h#?Bb?&E ڞKՖj]+4RoNEmO቟ f"?&dLr0(no`v Yػv襞]uUqw,杧9-{UlK~8B,?\ O` J0TOȿW(endstream +endobj +40 0 obj << +/Type /Font +/Subtype /Type1 +/Encoding 64 0 R +/FirstChar 109 +/LastChar 120 +/Widths 65 0 R +/BaseFont /EODRLZ+CMTI12 +/FontDescriptor 38 0 R +>> endobj +38 0 obj << +/Ascent 694 +/CapHeight 683 +/Descent -194 +/FontName /EODRLZ+CMTI12 +/ItalicAngle -14.04 +/StemV 63 +/XHeight 431 +/FontBBox [-36 -251 1103 750] +/Flags 4 +/CharSet (/m/s/t/u/x) +/FontFile 39 0 R +>> endobj +65 0 obj +[800 0 0 0 0 0 400 325 525 0 0 450 ] +endobj +64 0 obj << +/Type /Encoding +/Differences [ 0 /.notdef 109/m 110/.notdef 115/s/t/u 118/.notdef 120/x 121/.notdef] +>> endobj +36 0 obj << +/Length1 885 +/Length2 3221 +/Length3 532 +/Length 3846 +/Filter /FlateDecode +>> +stream +xy<dzgd=w'J ؇X,Q$Tfaf0L!NDkdr*;#Bֲ=|s|^羮[򄑉4 +C4\4u A$%5H5K$hZS@$WVV"SB+"!ɝRg~$a@ߚbkq )2 +  $`h +`a O["Gg$MR?mMb;m!Pa7v ?XD $D H"SjaN`]RqX4`i L8#,mZ8H~Eij&uw'pH$,`Cʹh"K +5dBpKT:+d[" cDdye&.7R6 ~ + C9J9Luu"SZH#?PaMv!@{?{EhP?BsH(룕HSZgݽ$1^RW{<%P`ʫzoLCemFN!is'7] +308vM %bNCҪƁ#;/3CYm7~lvaORIgY)[m0alD'*8@(㻀:̆cߐr$7 шz3IbGbdD35zםA3%ʰ.NOY7=K4׵3?%bG~jd%EӪPu&$cj`𛙢o!͹uwC2c}PQYkY~ }B+9I%{1Hr/$Ud x Cv&{zbz9أ@Qk|0gqÐ[QmٻE,w#+y_A.|35o3dOgyOȀJ{`쎭}v\.3X̶yw' _N0UԢo>yNjXtqAz|gsSdº9v6Kkᡏ٬ԉ՛Bo.``l&* G=:JR(Ɉ۞,%|Tݺ䴢mv~nȗ^jsF%veq,F(0Rx1v 3Ne20}E0ta 1wVMe7>T-:^JYPZ-M8|{Z55 =tyXKa5mT[TmSnl) epZ'A`NgsQމ|&.j̲̓ ^G5Xֺ.4Jv(cυ0{RX. iuj**< +yX5BL[+<-[kF`}\q4溻f'k~p޳zI=BMU+C&O'E +.}W- u>66hҙqz5wr=<|Lb&Ә71~ź/\t;^ujEG|q̖۳4n@,QƘ[ReWU=`25d!g8.[ æa#Fwi/Xj&>S0{x}'HdĖGǗ~pg~Z)|A, TpARq7㙘MrErF/)s۪c~CdA kܮUT02C;/7TX0۵[] uWLKT]-ǂO  P[2.)ϯ/ ^6DTw>BЦ5=T !ٽɃ4't:mϾT#&uuSDtv̒xܣ2UYW^5=:s~G}9𘍅vͲ>ݩ˛9t-gj7Ù-I'Yy׵4]w}qDJT?oN "HygY`~WC퉷z{U7{=pk/{eMqSw-_e.04lY  +J^**%tIZc#UIH{E&bڛWR{|F2SŅ:& gݠ۰[7e-]PZ6lQERNKgm j<QCID#F2D*``P^ +`pu6!rKi qmj;ORר?Ӯ|㥥\M-!'ot^XQ^l&0~rAܟFJyxWf7BA*KV9A|q.HFv1G:{O4k+Y%nUQV,.\{Agخnm +s^G=$>|ɧURl 68vFT +_Ħ慜fB);f꤄V!NqvL;W27VϩO8j9>ϖwэmzZ K Ԇ~i}|BU&'U-=q4 Aq3f䂏C1ue,RNIKsi牑l}(Hph۸tG}_j>u|\MvZJVa,2{n=)%/֕sW )GՈ E3i<ݤπP1iacU(nOY湵F]=Ij>,].-\tA4_܎ ++x#U0K9=X P6ESkq #wEGcV +7b2҅㋋=SܴXÏGfӺÛ77ՄoZt H uҎ=k +xHw_l[乍_:ms܇ A +5s-zjջ!Bz Lkھ2a%BąsU5U̩5tղfYzzx5u+8tUٺō 88U_Ł3w$GUоM,َIl2 H:~Mՠ]Jep^|茡P7uB&O,) [u)7ֶ6BISDcjfor_c{˖w8nsKbߎJv~d>\dP@ ߵ.ԑ47iӊAqquɥl9{X1G?aGH>yuRԏt~e&¢m?t|dB-{/*]Uk7x}²)5|Oѳ[kSJ2΢/iԱՆ'Y~pw +5NĨV۔f:7bH{rĩ2},MUAsr2 pݙɠ2Ob7Lc]q}lǕڛ Oɷ?AoN+ ozn)44j<~@(:TmE1MDD@Uёv6swSxj$  ;/Stʜkkv@۫yŸ?bX|~D +ө:4H{U +U>/Z(D5_&ҭendstream +endobj +37 0 obj << +/Type /Font +/Subtype /Type1 +/Encoding 66 0 R +/FirstChar 32 +/LastChar 114 +/Widths 67 0 R +/BaseFont /UIIAEG+CMMI12 +/FontDescriptor 35 0 R +>> endobj +35 0 obj << +/Ascent 694 +/CapHeight 683 +/Descent -194 +/FontName /UIIAEG+CMMI12 +/ItalicAngle -14.04 +/StemV 65 +/XHeight 431 +/FontBBox [-30 -250 1026 750] +/Flags 4 +/CharSet (/psi/comma/a/b/c/e/l/n/p/r) +/FontFile 36 0 R +>> endobj +67 0 obj +[637 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 514 416 421 0 454 0 0 0 0 0 0 292 0 584 0 491 0 441 ] +endobj +66 0 obj << +/Type /Encoding +/Differences [ 0 /.notdef 32/psi 33/.notdef 59/comma 60/.notdef 97/a/b/c 100/.notdef 101/e 102/.notdef 108/l 109/.notdef 110/n 111/.notdef 112/p 113/.notdef 114/r 115/.notdef] +>> endobj +23 0 obj << +/Length1 1184 +/Length2 6648 +/Length3 532 +/Length 7411 +/Filter /FlateDecode +>> +stream +xeXm [aAz.SDF:!QAwϭy?=ޙ9~k:̠) ـ`.N^.^1&#,[# 0kX +*P۠.P?1A1A>; vBEF5?$M(Dqv.ZgPm!^ p n?P Qο. J @Dݏ!?78y?^ *$Uz`7 #{mlCK 'gGoJЪjKDVwc_5*x@y;t- +Y϶듋ĭѵ?eaU^b@6 6VʀD>gv+X"II)$1cAvU|"ԶNܑ>xWAB\wJ&` /UCrWe(ZNP+Fjz?fp,dv˒ҡHm$Vnv)ZЦĴ؟8k>GFJӾ r_^oY4xO\S~yduǃl\9ʱjKP4i)tq2rq>\UkMub751;ɖIalWd%z/^x =Rc'6wDVb#R$Dֳg0IU߽>v7mͱx.N1N0e:5.UK…XBUJݏL gcK42RђFF09~>VnPd{s1Iv -`s[Cp`З6ݸm]10W'CўA%)7`"K|_U8"T Sa, lf74fa9ζڵnb=}!BNf}J `cJ6vFWg(&b ;m#!r )Jh5rɗO}j闼[ږ5?pZ]{N_r=kc`r>-I>*[-A}1.&Z:5\0,eiƺ?sA\cJYN?_#=t`q=μ4 < Ca=ǩQ9+%txWyndp +vLI(cL1edKWs@2%UQ.vQ3kahw&]"(L|BG֯:;NaˮE5 K9pc.c&ީ m#jM + +;Ol1Ejq ɢw +(r9€# {ȣV,#RKg[<&1c.%6E+KF2U187pM-'Ud46 D@p544&.^ym SeAyQ` +F܊W-U0o'Ř=Q,i~XL)5kY,|QΨ&0X3캗tB}㰔5CfMP Mds\#>+{f _AXtwpwNrgly_\Q9*ul q]I|nb$jXʾu'5 'ROQPrcƑh׫K*qW͔k/8#ܰҷ}InTYA.N½/~gM8McChWg\+HOneFỻ"ڼڎD.U8})9:rʈV߼m< }G;Ǧ7(lTLäQa}/*ISto'vӽ]p&1[4. ugepc4+"fN3#&̅Fi /IѶoN욾!^[ +௟#2=/c^sDׄ0WdH{kLsx?z +l|wm=-?q\=yM190FǑҵ:3di0>ѝ0u3@Mj+؎ʡDŢ,*S +OZ$ݘ["iM ~N^ \#ϥ8s!R,dS4(2:.36 +ӫ .tc FKK-O>w"VJ0%A%W㮧Mb95rv|31 z T(|`R(TgmEKq4 ~hMxgKb4;t\mdb Qz3]t Z٣BU"Ks(`J! 6n ?~ Ǒy}sXvȮ&i(\:I$ƤInZQcgjmHTL_d@ػ(WiMQ^W]NTP]P5ua4`۸ϗZ:kvÎ?s!31uO6&cgd,)¹X@ A-&5>a~ңH-X'1΋A8LT8lf{lw<}x/I>G6DЙ' 4gK8.ļ9ȴ@:ިu-X7CO~?XfӌNk:O 9Mڊ=<ɴ֧V+٣aR=Xm]83fUunJK;^_1X=22?l VBN(~JJ18 &jU[7AZqf]*R4U'jfhxdu$ӗI 8x9\mϟE#RK<=`fW+25ki%`DXv/ +$ +_~!l +.ZߟM+^jܘꋭd,>fBTUsVzu¾vCb5 &\qкٗ[P18*d{X2.r҃骅gqg-:VtHfơ ŽWRi^Fk4&5aB=-}vk|K6,SuOyE]wy'*"˛#kϓy;^svgJJZiV)HƎwN:Eyg^@J{stڀhB9=CP,oLSFAm'9>F" [ +dj/`g*K^eԻ ێbNާAwnisE ?pM9uCW BGI*5Vz ޥ\nȪ5u8<{s$\Kr"vmtֵKD'^DT-o0F;Ѐ5Rg48˧f܈_h6 +Z34 +jB|OkF콞3!4’N2Lm_e[na5&6G\kB92@8o xnQ>>Af=d.&jI;3vKDbDjQAB+IF:{wY$Gvҿ]5Ixt"CP;+LSuޓP|@".'^Ewԇ҈]N9 +"7/Ԫ%"r5_ݡIpq4c9Eb![Źj&I/^q,׎1y4mGOp獨}qs\oVFXG{rlts>^ #fj>}MơjʼnՏ⭼Q PUn&Eql^|.3d{z^:gzkմb>| Ib`iמ~o5uV0 q: t 0kԦyȝXS%U]w >xBhf%il$"~*\t1ajcP)\YQNrU{Opu#MTQQuoaQ7bBɹq#6212"0IJ9}etRN eGTPnsIJ@: ^ ,?"EOk3GwnrwCO^+e}#XPm)uE?>`S %.zfN6?ǚ4 ^Snr&W+6gNa e8:N}n zes{@KvEu#W|Ή̐3m~q Ii׆DFB`Ҕ2tIѪhmbgu?ID@VŰŖW;%8kQ7:gϣXF38^'\&p;Wr3m$ +(`CDiǠaDW}EfD: wMÄgRw,-˭VG% )pR׌BUCLT;X ? +^ty1~,3}#9J6P;rJ@{].bM4]u%1{9,lb*\`ti&#%H]-׷C67d(ؐznˣI'г%00l#:/n :0"E7]ڗةS,[SNv7y|Mvu'З +vl،/X)3#4WxB$t&UҞO%(XBݯeǹc(N ^!=⨇H az˻{̵ܲ-}jsKR='I@hK]+@i8*|$7Ր\j/EKMbqpz#>n/Qy<Mst#mWy*mC![4M [Ql ;Uu/AhڥMJrIl7*s~48s&>ZgO<nxr8 +*NͿ>f7toNĂS:RȘS6 Ә#suM_(nӃCv|)QAL + <Nouބ`ivIR3,O˔yTnqQyv0Vz|'-)kxRl Hy,eFHd9QsQAD ɴ_rG] \ +va>~-*j,TTf9![AF/[81P?«,i Y 7(7RY&M=9\E2N5 aWL"dWϸCGjw{6$]A2 ]"U/O9dvl^5|94b)_onޕgB[&{]?`A7={&oŪ,KQ|K!4 B?U2wANr"6,>Tcy 5"S3*?X*k6%53|[5(ٲWTz$r܋N0$J'7sb(G_ו) w12t*&U;P?l-P~'b6l쮦]I/YGl2 W/? 耬ķjGT{첇٫\ DmAz)MntV\w?\9̦h;IO~Z+IyzW lŭfVPh.Բ_/3lCtk@|!Щ7O䧮QpQ7 ,΀$+W '1*e OqAq<|Z0>V֚{yN|XQLU%0c---,̔oRf Gq'}7SSSY,Z @WMzc}\o {MJ޳ksHt0;/[͹/_P5s;kendstream +endobj +24 0 obj << +/Type /Font +/Subtype /Type1 +/Encoding 68 0 R +/FirstChar 44 +/LastChar 121 +/Widths 69 0 R +/BaseFont /DCYHRL+CMR10 +/FontDescriptor 22 0 R +>> endobj +22 0 obj << +/Ascent 694 +/CapHeight 683 +/Descent -194 +/FontName /DCYHRL+CMR10 +/ItalicAngle 0 +/StemV 69 +/XHeight 431 +/FontBBox [-251 -250 1009 969] +/Flags 4 +/CharSet (/comma/period/zero/one/two/four/nine/B/M/N/P/T/a/b/c/d/e/f/g/i/m/n/o/r/s/t/u/v/w/y) +/FontFile 23 0 R +>> endobj +69 0 obj +[278 0 278 0 500 500 500 0 500 0 0 0 0 500 0 0 0 0 0 0 0 0 708 0 0 0 0 0 0 0 0 0 0 917 750 0 681 0 0 0 722 0 0 0 0 0 0 0 0 0 0 0 0 500 556 444 556 444 306 500 0 278 0 0 0 833 556 500 0 0 392 394 389 556 528 722 0 528 ] +endobj +68 0 obj << +/Type /Encoding +/Differences [ 0 /.notdef 44/comma 45/.notdef 46/period 47/.notdef 48/zero/one/two 51/.notdef 52/four 53/.notdef 57/nine 58/.notdef 66/B 67/.notdef 77/M/N 79/.notdef 80/P 81/.notdef 84/T 85/.notdef 97/a/b/c/d/e/f/g 104/.notdef 105/i 106/.notdef 109/m/n/o 112/.notdef 114/r/s/t/u/v/w 120/.notdef 121/y 122/.notdef] +>> endobj +20 0 obj << +/Length1 752 +/Length2 721 +/Length3 532 +/Length 1268 +/Filter /FlateDecode +>> +stream +xSU uLOJu+53Rp 4W03RUu.JM,sI,IR04Tp,MW04U002225RUp/,L(Qp)2WpM-LNSM,HZRQZZTeh\ǥrg^Z9D8&UZT tБ +@'T*qJB7ܭ4'/1d<(0s3s* +s JKR|SRЕB曚Y.Y옗khg`l +,vˬHM ,IPHK)N楠;z`x{EF9kCb,WRY`P "0*ʬP6300*B+.׼̼t#S3ĢJ.QF +Ն +y) +@(CV!-  +,IH 3NNպkij`hdj`naT0(5\Ae15"5d떬Vֹ.U牵/oQ7;36t^bzɒW m;,}Q+zp^/lZ,bB~]xi<\6cN#iEgu*\g^ ߻-4IKI +bw_ +۟g{ +4$=?ؽlrڋ-СCg~ЖԭVw\S(ȸ͎'q9.qblSiqkx(}'ax9vUMyQ=)zvf;zBO7L"w+X*8fwvܲY&{z!g*_ Xmu0E5ae_پV/W*m˳ ʖ%z4U< ^}ru/z2){ hz l5kmio ~[W.l5əq3>ii7RA,+5zI:/zcfs}Ycow$ǯN-m欙eXŋ7;:FyXCҷOk24oh_rcٝS޺^?A03jWŖʛg^rdX#r9_jr4r,&fzflN Q9E%E\ܾ> endobj +19 0 obj << +/Ascent 750 +/CapHeight 683 +/Descent -194 +/FontName /DKJYZC+CMSY7 +/ItalicAngle -14.035 +/StemV 93 +/XHeight 431 +/FontBBox [-15 -951 1252 782] +/Flags 4 +/CharSet (/asteriskmath) +/FontFile 20 0 R +>> endobj +71 0 obj +[585 ] +endobj +70 0 obj << +/Type /Encoding +/Differences [ 0 /.notdef 3/asteriskmath 4/.notdef] +>> endobj +17 0 obj << +/Length1 1597 +/Length2 9117 +/Length3 532 +/Length 10052 +/Filter /FlateDecode +>> +stream +xUX۲$@.%85\Np !8%4\kd}yyNs7F?R`d!`V P 8ii SX$ +VNWG qXY +H86`51x$= P9n 6t `ac0Yـr%[: 3`d,Z@ %:*V s&uW5u+]_688 +Pп̩,l\sU\lepKqYq1@]A zo*RRߋoLm.d+ofX{6}6 , ba<S(j ؀-@0;{/Ek\|vGvkoBA`{*f `788Vx֞ o*6oB~ v|^9r[B\.`G̮30̬36y`V6ᅕ\~WUrr9uV Y7J&l2,o=`!~X&M3`}`G`^~?䀕a3 մaE@ؾl@ ?p@ a6@X]@X\@ ?fpka6}AHJBf'<#ZiH`y|ց^#Qdlڊ-Zr&rs %zit-R1JRd vbf6Iiv6D4扞Ye*ZcnA-:_F?|3aL5He31+&אC]wC)] + gU(|] !0oM;*X +`/O;zoE9V;-=8'q|;d P9cZfw>u2}-~/BzzeWV/0N tuEL03wA6p3LLku- s;śUdž8eҢ+x}Wym)g, ^k ҸO4 Qm珋swgY9Ԑg+!JmLfѺ6/[ ojٮP9|ҮAv,\;/W$cХ(|߂1/Yu~]yK]]n/!K<sc#^u/R#Gn=ܟ|t>)~K(%Ef9/{] -^OW2;WV.΃%}g2r>̦K-Ҋxe7sc28[=:CZL1{;j;;6u\،٭jZnxK"S3=|rT]*yt~% 4oxTd}E̘yAD.U5<&65en.+ شQboA;u$q68S)$6ZbG(1tL1 &ڥERWooiփ#1N$*CpOĺV +b=ύⱭMگU +lA, +h|3h[?sbk"UΟ;MH}T_ȟ/NU^Nu#⥻Ce覄3vb/B0 _p}eh$V=!9~Uyu< +R Q'uχԐ*J]\4Zfmt:t3qn'ދo(hr#Jm1ܺgW >kt;"'%ķפ~!3-tN&Sǘyz|~NYUQ z3rvxEc?R΢Ѻߪq[ @&5n 9ZJ?L|nAaf_.S]}[`g!r;"Ӛ^3y]]QKɍW8}gJ-T%:ɴt?T{29׶4ͻː$"J_PǙ.̅,h3nKePO9ggɍ4Q<^ߔAqտ]S +ż`_ w7w +"c?|zp>[]g'<f_ ii8"Ue!띭䥣Jϴp:xckG뚍(1~ZLMCU) +z}G5 0UyX2lIVL+ rME/ rd|b GO+88վլKWnK!4-G99)R<}#·dO5iIA Ol=Ủn,, ڀwO*ݎv륯HB +bZJu/(_۳d_4D Qk7 2V@Msp!y~CXt9)6 +gBq̞֨ DiQcȧQ4zk83} .Y|=/,:EbT/'zÄ&K(z@( ]앜JNg)yFP.X' %录kzH[D{kL,슊A{^ځ9qr0u[V^Ң^]VF;jLxoXtLkq |ɏm#"#94g~HflK,RG.N=J湟FX^]ڣW0+@"yօ%нOd^ddҠǹ|a̡ΥF~"AMGLuj44#gbSj߸]Əo?/Sy/Dg=YNHs,Q^Y܋wԺG6ʮS)| ÷;"ؔ +E$.ܬgAWj6*7ҕ¯MFLi@k񒡰|z/S@WA׾M?|ih%hɻ =]sˁ6BDk0yIbMMz_`a.S<L~Ьd)W8ݑ]%p^Wn _z({'({蘦PlQ+_؏"^KSS\C +4zx3w1|#rI.ELy= L+rzKy'իr!L%mlJ9=iĜOo?ՁzB+Jջmh> .8xZc\:+4>ŧ `BJ\k kO+%W04wLj*,wA gg'#\GkaKmգp9Їe#l=hܹJ=-ȌLp}X[H3)jH + "&-N#72nd(m`嬞ź&,1J?z?j3F*v:UOrթv+_ o٤/lxŭXe7Ew'EИ|E7Wa7qQ`yuwi % kc7u>}vzcir7/jٟMjavmS5;g~lt4<ÜF[Jo$o̞{zqB蟋1Ru|c,nts$WrG)ZI(LBqCZA98y!K&-Slt,t .x7T>B/㞄TAѶNcXhѢS=x>dň36 Kgzzd"!xh=CEWË7}*sV. "$c`gȄ}l:WxDAIi);~.&io|e9ʉɿ<<C<=ut*rRa*×ʤ5ޢob,&E']zW_]4I/e/5 {+ I{Xf)\+6 j#}cUH/"sL[ +f8ߥ'g,a2j4b`m2S4Z$bW^\#+yO~:G|:b4.E0E2!̂$K^ON9&Qڲ$}I"N`; ydO6OgsR)NiX&EIh3BjsVt %[V,_׋2qg]g8\$w^U~ ]*I*cYZQ2P~biZmN-hƀ Q7<+\ V-T\Jϲn qνK6.+ɪ?Ә~ݐPoW^*h6wSd4G'Ŭ2yr?ERSn&eƁ ٲ|Z=;sqfHaN(mJP])XsFXҗwSCK^m ͫz?7 +H/d3žSVy$ 9X`$ckOvM(ڤ*h:- <0!^) kF4M8t2 뻒ʤSˆsWQ&o{+WY# E$4r-Y%Xƌ?f#ݬDZ1 &)>Q'}#ېŵ8=?lLxߍK,~h\wN@Ϟ.ñ ȄzNpƙ*߰,,kwB$HL&M=C]RL$,>o5".?0^-6< (,VϿuحT >v*g%'jctt-Qv*Cb8(v$ k +]JjK/N]|rTȓDUQ6]x /dԌgi9k,)85fF?g CL¶qsbZ1w"Oq2Jp %2#'ɾFnUi%)˳Ci?]N%0ZѴvW7+-|M[o}}μ#\Tr)֖1|'l{t&&cePu(C; wBCL[A#Aq..-" \p2X|b)Blb]^EC9`)!f#&e=P.1[-۴1m5ԓ^.t4Za]Y]KM8fmZā-d) +7}L4ue0Dq |iKP*YKenBjxMpcnI"MqJOGqHSDZ3dhq~k 0O8:us]7&QۯW}S +ZRl= hc/ڤ<Ɛ_!6~EŸg"F0;tFO饼Z\/E~ɻ.BޓJ>l%q&V?['g?sI3)h0,wzPM8ǚ$w?;-K%0؞6&NeןcUIkH*$^ˏu6J'/:Lr|waўϳ㺊lV,-a`׶*۹03vؕ,(t#]9^kk t1|Y~h@}D1ivMƚ0O_slW}X'=uS-nH1j1䜗9\We .o&TLv #lX>;|A446҉p?*0TW`RENu:%l_N蹠#6ODpVIGv7ZZ*h_Q`u8y{GmJs$EVz& +njX"YUӽ +؍JAyoHo`- fnk/}4i 2&u0&sނx)ʬ\n.ˆSBPqf##3Y>[Xͤ/xi (8WL%GL+Lpm$(L[VD^f6li1O:(? O~a(-7:9L%]po2GOϝ +41O8b$ٍSt}N:r)͇LoJ4 λFbNȯ3o#_}"nzϪ)il]"0iw}xF1,a)]-(fQ"6R> +_G?q䞺ͬ5ia=L+*[.~z1BJvezJrG?𻹋5iʙAEt~tJ70UxQ|bCum<&(f%[K +5`t^SAn1z$=%΂X +sAC+<} 4ɷNWiA^ gS?ӂGl^-$WRdQ~.܏{( <iO]>nҜxЕᆬ)=KT85sUY0Eٽ,re|i-|EQPc̔(euaVı⌻CY{ +zJ{=.`]7L:c[o`X,(Û G15k[< GΓy$ &>JG%tiȆ~ Jf4kAt[Q+2X,( d6V焵f1@x|STӑsD р58 -k`$&,mo >I՘M'}B6ikpAs\F;up׶wi;@GT÷.y +Q)Lyls{;n)2e~m +< +t{nQ:_Ҽ} B6s91lZWAf##492P8ʄ{CAoPx]%挼f G7stoo}_դ!?˴%i*> BYT {sKǯsWԩI$ O6L3ze ӌՖjFb̈́ Uْ+wp-&"jR&z"UʆwN#.5<.pMW0_)wL,c(Wjβp.E CuՔ}.S=Ӷp9l bO|Hz7? B>!/Zs>U2`E4DfA9^/zvuf֩cP  +L#m^i>FplJ:&(7Zտ|mh;2„W'Ӝw\QBX:UJ4p=t2"v\S'`^K@cP5[Tvx=w3 #1^y73 Eɾ8 +LG喧"r-쬪>(*T"d=n:sL#5eT]lྕg7NJZa@7TUR ".U;YgX40l0xߖLhۧ& UN4CODs{)` +C/#>endstream +endobj +18 0 obj << +/Type /Font +/Subtype /Type1 +/Encoding 72 0 R +/FirstChar 37 +/LastChar 122 +/Widths 73 0 R +/BaseFont /MNCACL+CMTT12 +/FontDescriptor 16 0 R +>> endobj +16 0 obj << +/Ascent 611 +/CapHeight 611 +/Descent -222 +/FontName /MNCACL+CMTT12 +/ItalicAngle 0 +/StemV 65 +/XHeight 431 +/FontBBox [-1 -234 524 695] +/Flags 4 +/CharSet (/percent/parenleft/parenright/comma/hyphen/period/slash/zero/one/two/three/four/five/six/seven/eight/nine/greater/question/A/B/C/D/E/K/M/O/P/R/S/T/a/b/c/d/e/f/g/h/i/k/l/m/n/o/p/r/s/t/u/v/w/x/y/z) +/FontFile 17 0 R +>> endobj +73 0 obj +[515 0 0 515 515 0 0 515 515 515 515 515 515 515 515 515 515 515 515 515 515 0 0 0 0 515 515 0 515 515 515 515 515 0 0 0 0 0 515 0 515 0 515 515 0 515 515 515 0 0 0 0 0 0 0 0 0 0 0 0 515 515 515 515 515 515 515 515 515 0 515 515 515 515 515 515 0 515 515 515 515 515 515 515 515 515 ] +endobj +72 0 obj << +/Type /Encoding +/Differences [ 0 /.notdef 37/percent 38/.notdef 40/parenleft/parenright 42/.notdef 44/comma/hyphen/period/slash/zero/one/two/three/four/five/six/seven/eight/nine 58/.notdef 62/greater/question 64/.notdef 65/A/B/C/D/E 70/.notdef 75/K 76/.notdef 77/M 78/.notdef 79/O/P 81/.notdef 82/R/S/T 85/.notdef 97/a/b/c/d/e/f/g/h/i 106/.notdef 107/k/l/m/n/o/p 113/.notdef 114/r/s/t/u/v/w/x/y/z 123/.notdef] +>> endobj +14 0 obj << +/Length1 1396 +/Length2 7400 +/Length3 532 +/Length 8237 +/Filter /FlateDecode +>> +stream +xe\])n!dHiF$r``N)ANnn=Wsfww5LtZRp3<ʨJx .&&bw@E aaP + E8L@"W P18U!.P{d s 7xp`0_;Pg(5Ԃ Zؘ͠V689Rtpuk(i +Ȃ4 +DZ;<PKn58R tw KyO-LՃ˜4_2. +WYjabn ǡiٶ pk*?Ucyqpp_37#qp9y ⁃<Hz6Pw 阛Dh G5NĹ- yhP! #rp!a 7]b ;?2@ngd ag? _'"6s~ror&3CH + oB:SMH߄ !!]&s߄b{$<2  RDڳv R"u#"u RD"";"mH]? Rok%- wDN^]o,7[ 25Y&Շ南<`CjUj C}ĶQ4`/*V#'N3w;MwR=RU=鯂 [/Ofhj>\C2|]ە, / + GIT[q#2kȾ JrbDJ8MIQQĦkjAL/3et!,*m9˫vŊXp%A||:JfVkӗjOf=Ekb;x LJ,iJ|! ogCnkR8VT[vk0lr*JXΏu%:4Ŗ#){O|9E))U9?/S^y}s'JY.KJLjQ_/.'2wYMi1i<^xS!K*:Z jI٭+Z~oE7,;4¬hKmܴ"DJ+(r.IwS&'@/Sq1%TÓjޛS 'Z$k\nÑI!'v(ZN۝ }3 @n0 +.zfjB_ j |mq+&! +yt~B<$ϜhK=$GZ/jVb- +XX ? Qd|Y}(y!xcjĥĒH4 @{(P*59l:]+JW -aXHꍩo"6ˆY3mnZk0G:ᥠ܎ƗM:c꼁o&!7㡔V )AQqǮqLU6ްx 0A$47,o0ܹr&c˙9CMcZt $k<&Ty&7 j#slwYλg&+7m#%Fzß廒 mEx7pXM*[WLI' 7 "MƊv~)$᧋$0"ɢϏ٫_?6aMVh>)TZU#ʢF`$𙷯uxa흟eRx)2qnfpT(k>hjy/0ͮ|%)}q YMJ&ٌ?" z0OJiWz*fuOD" w,ӝEP 00AZ>?m .% S o[g=W0L>>>m`g'۳dM߆Comt2*NY}) Ux:{䉯; _bWeCymsZ=H{@N2pu2WACL"@IԼ]J,lnܢ!Fջuy"򜶜׻IJ7  ZX1Et +i? _)g?pTa/oU Q&ӕ;GLMvoIL1սEhZ"FaLrcUX>iJMU)ꧬ^ȚsK,4`):={@s%73jR|uF'dҪ|u`8}! i{}0lRN{׋/^q[GP_Ŀ8th\7v8C%c _iLh*I,XZu KGn:6mBmwB}tr3^.?$rr-S|] MKKPDX%FMA''zKe`=6t1ߧ|J9Xz@!cUPk+]3E(NS8)afSlr >g?D_2lMb;\qʩ޳ۈAP\.9a]ܜ旛8 "Q.&! =Htg|w[0sÇ\zVg>q&.(M.0m}'V|E`aQF΂}PFT5e %3@\zF8G^Y-!C͏خh(4;MVG4?.PE}{BݴZ$%{Zrlo)+DN ܂NsVv<FpI60tb޸K7ă߉βN7Jip-樇9]r%l< \ףsֲOT1B$@2}ʵ~hExs5~ȵd7(輛{+*~)K~3vCռ'x $M&,3e[8vythd?3D.aSOGĉ~{n[RL"A~rYϞ@6 +̚8Yxݗ몘3 ]G6| O9K;Y: ^׃XBh49vļCakټ%6tt ˗VC[{茛4O"pᥓyp 102BmޜoO{{Ylnzz70,w{Қ~eۥKa Ia_ @ulAsz^ˡPg ;#c9 s#A_0֔Fd ERjtV9`9Q-A$Ѻ=?oǬx$Gm*)o3.G(]ۥH +Id;훙sKYS@ݐSGՁx"%95Kf{"b=\-酙# ͂f&LN_bAChU)Shِ6E.wtl_h]Z`,lx +ZF;/QX{EPg`#v9 :YlOT|qN7!H6jjDԿY0j5UƲ {=ɵR]$H9.EeiD+F[5Npf╒E41ؔ mG4 +wG<$C5x-(|PWчe^i΄4u+-,L%5e?e`! |@Mw;N+#YXk[@sב7QeFoϪUCٶ:@ӦDoLFW¬)C2G}VU;*#NiaMM2I4%S;Ud?[r}AZbDv2[%YC29g(q4cdGE#)y-Y~ [r vZ)xc* WorSğFzPH}mMD:W oC6vNGYg~YGqWI:} '稐 1jR+IuDXGX];ȜAs =OJ6!(:L>ysP[0>x.vK+9)&PEkfEISCdxEIsn$fB`\A#nT˹bʷ+~ˏ%ʵ/,[}Y3ХQ!wv1`=bi[9>l*`v괋m(c +H*mP˖(%kO8KwmD+)}{c]BL 1Rch7ϸ%#_5s\ǐ\|Uh4:yuA`|?vaTMBa(`Xl{;8re'G}YCqz &r=XqsQuT[[uY +wšx~#8{07n9Iy"bIXIyޅcJo8|j% l^e_6ir{̗D nRsV'ziDY*>2 tkeΑ5ng9[O֜=񓌖cv357̩aLT%1;ٯS"qT, ?@W b`6& fZh8<k"vWSV4IˊQ:`Wy06 +u5FRAeFUFn/b;"~:]~-} U5cJ2B [c*qEhLWx/޶Esnw[62a<4B"NI.^X>+sZJ^7)KnxGlfHWz?H ?e;ij3Iϧo57Lb(N]ROZR^(\Ap4q7U'DFM!J2S{ +B3IiM7h|OIC7nYQj Ӎ ۽6<:k32#?~E%koMy20`.[ Z\>q/~p' +à _/endstream +endobj +15 0 obj << +/Type /Font +/Subtype /Type1 +/Encoding 74 0 R +/FirstChar 11 +/LastChar 121 +/Widths 75 0 R +/BaseFont /RKXHDN+CMBX12 +/FontDescriptor 13 0 R +>> endobj +13 0 obj << +/Ascent 694 +/CapHeight 686 +/Descent -194 +/FontName /RKXHDN+CMBX12 +/ItalicAngle 0 +/StemV 109 +/XHeight 444 +/FontBBox [-53 -251 1139 750] +/Flags 4 +/CharSet (/ff/fi/hyphen/period/one/two/three/four/five/six/seven/eight/colon/A/B/C/E/G/H/J/K/O/P/T/a/b/c/d/e/f/h/i/k/l/m/n/o/p/r/s/t/u/w/y) +/FontFile 14 0 R +>> endobj +75 0 obj +[656 625 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375 313 0 0 563 563 563 563 563 563 563 563 0 313 0 0 0 0 0 0 850 800 813 0 738 0 884 880 0 581 881 0 0 0 845 769 0 0 0 782 0 0 0 0 0 0 0 0 0 0 0 0 547 625 500 625 513 344 0 625 313 0 594 313 938 625 563 625 0 459 444 438 625 0 813 0 594 ] +endobj +74 0 obj << +/Type /Encoding +/Differences [ 0 /.notdef 11/ff/fi 13/.notdef 45/hyphen/period 47/.notdef 49/one/two/three/four/five/six/seven/eight 57/.notdef 58/colon 59/.notdef 65/A/B/C 68/.notdef 69/E 70/.notdef 71/G/H 73/.notdef 74/J/K 76/.notdef 79/O/P 81/.notdef 84/T 85/.notdef 97/a/b/c/d/e/f 103/.notdef 104/h/i 106/.notdef 107/k/l/m/n/o/p 113/.notdef 114/r/s/t/u 118/.notdef 119/w 120/.notdef 121/y 122/.notdef] +>> endobj +11 0 obj << +/Length1 1952 +/Length2 13032 +/Length3 532 +/Length 14100 +/Filter /FlateDecode +>> +stream +xUX]ݲh'Ăw'{&0qwwww'= $8A;"{{wVFUP)2$lXYx*,Ff$**QGV ]N^6n^f$*3F$. h :l5U;c #@Ndˆ00v,l5p;lbߏ\AN`) XV4L@`7wq kk?Y1l]Ay;NMdbbJ;-mͬA,$,A&JS_qۿĔE>{?L haa$Y:]fFffp"_mL,lttz O8^, [;fbs8bFV0Z!l`ײڼL.v #pA ۿb2FZ^3 Lk-/*1kWhBZJ.u[z|GD<.q>y/ӳH"Scמ6yRqf},YPΟ%1}U2>]ƾ`N.-Lkld*eaknɉ0kAau`=!']=ϩo;1h`cmN]P$4!>vN ; )J8?Iݘ:2/X5i@APґuHfۤpܮY}P?mE(hsͷjq*cDYFKƲX|[ﶖ]94Dozx8HWi$Y3˺R4[P7P|׼':ֻMG58R&HRlC+[e4HATB}k"B =*<9{Zs6mhD?]-'+u|i~V~#{޴W$)#4Z谸 µ:!3Yl$UR_#1x 핞KofxKīfX} =LIGL'd>IfǬEr`bi>uEDa"~=H?,5>Q9B Yd'LH'-Zi 4ԏlJmnJCD!RBWBB~1Pk2둊4Yc#Y?·ciZ_%'y@f>Q|IK-CTٚAah4CN+\(T %hoYx> +;l +@QkE\N|VQ +\vB:g>Ě1uO+ibMB}"?G2åfwW6ONh=QS=<=|HӺIM- ,$h_MtcN|JaK5QC4`1v_Y&y,<~0HD_E{hax؎QR*;L՞ƪi5%Q`S~WVCaon}0'XRw礗CjΣ ѥKj[t:M[x3K5qAYgu-,'wQ>Ή07rۈ%&K}^|L "|#yTW;Cm)[M*;55PCy y|ͪo2KTUK?Mٯ͘=*2 Ǻ"餶Q KJCjfy&q"ٴ[Q$ԱtB| V)j*']u{2v +~{ROWG*pQ;7fHʇșɄn: %~ΝY?V$ULwR?P]iV0QM\ &"U&j12@lI#I`Z{lE2b.}eHa~2yޚƱ*6K\OtDbR_WT(X+نi˯!nʊwh .?lD_)Ul4"Z"Og~[>&+lW!!>*`j8s~3Ʊ#;n&,;"+נvyq; jSZ %sQv;$헨/9OuɄ;Gkxb?Ia? +оw!4jGtƶ|Elz5H-o8"rM6Bjc8 +g$5J-L%\VkXovN,EGCfOx1 q`ۙtmJʬ-LZS\T~.Hm8( ʥP֖&DuT>%4U-Mǩz}ӳE[C{K^Q߾)$++%;ZM[fU'[lQVmwl<`W, cV?g|y着ejf'&y46C<BUhj~X3(HFHJ=Ms{z'bp5MDMPB,)][ngî uv8uwTG jd3>N :[wBTa|Ah yPcIZLQ06St)u5BrMMg};Ta"~gt}~BHy. 4 jKF KŬJ&jt |\y([qLg4~Q5h+4B +l~/2Zemm٫&v/. wx1q x!=(WG6Eե߳N!zF>ptۋQKGQZN5r%ϤCwV&?>߱c;%v^CuٵGbUy^v$)QV/j,)0:ouwZX ȀW(iK O,CYu1;Kho Hu.Pw"iyAwôGz#X1& ['=`O25:[;g&|İz5buyL,{SshIg=~iPk  )+d3Z)WخOBUf!Z*ik~!Vd&LskSha%{e5)jJp? +QW+6Jdk.C"Ɲيtk5谝 c EB{g|b=BKmL!aM>7z!Gd%Uu~9|aji=*uA1A%^S`^r$jUL먩X6CIv׳Hyb,? ˒5/D WUjD_a}7 -Mp:8%^8Y0 q "LصOJ% +H8G)ռYr݇,fIў9J[Ag:F(ѭ*#`z)wISRLChF1"b%k4`3L_/ZLmY{*BL8?-CsMJg#Udjm fIы;g;Y)ҚXԕ3/OT#+[tĬ;vDɈO!(S5JXt_l7{է8 }d;urO0=IDOaLo2^y/sP;FB(E0)@uRK]$yڒB3T#j;hB RR*x2Sly +yȅ=L!>v" ~bDy[[*KHר +nh\RI"GX=f1kar D}$g |eMJ8[& dS\i> ΀+u8{l@} mG[e26q4mǻuB7_'NLߧx>I-ulmg&Mdlu}U8/#ħh39RTy߬\Hu: a. WO䕉ع~IR# [tt( }]MY+访Sn}xV neV )DWɆzdAѹ=~?䩏gNP@6/m>+'d(siS9./^ #H]Tc*SEt>=b1]㹠B <.}_{6x" ?Qw36RFKs%nbp%*GwkG!JS''z:M'1NGsڐA#:8{H{KhMF9AKEYHT{DV4w\vԥl+MW :1W0h9Hj".G r^?P|ɏ]߶Il5dN&W.4+бc(yfoA9 +]J(KjC@d8c49d7-F,׬R~jq(:.fٚGD;۲&P'GOi +HTlv3!lWbvȐ XFVL&S ̡Qix>'J3d٪3;WJ tBfz(0_h,SiøY8I0oSLb} _ث "ߥrY% 9rr_Cl)>,"F(7w:7?NʶX ߠָqTR=譛S#ߺ< ++m/S"C]]#^*}LaxSq|֞˻(W3w02 zW]Ek(@ݨxWn]oTbkЦQ܂t KAJ2ןL\_Ieb+UD@Șnd +9(q +n<@7MB{QƠT 04F 0 W4;pp yJh=TD,z^'˞.yehȶx*8KaU.S<; ,)j뀔>y27Z6kt~nJxu,f4gX!NBSdx9?~m,G +3JWU7Wr*<oGϔl/jkvۘd] +^~)@ە0 y+ݴBi̓R>'091ttaA=<xnOs8&}wv +;Svzv KK5u(%_O'ΎjPL)J29{MM!(hK©4{P"@w6q+]nߨ]C:|l<#eyLut'(ߩXSN{ҲB /qq$WuU|Jr2C|QZJkѱS}oLaW"tE2- bn}y2)Imܧ|W8ΏCc;2e;gʫȜ/A2*N5LRFP0zq~[ #TslA/ R^K6ktnerEm +K$ȉ&r,&Y(4á61Ґ\;< ix+o=깡V#Mz3snPHy4T$VpSysxGR +:XF!MYPʼn f 'iƤ &5QVav2~RٗCm#J7W:zmyu~c K-K+'jÏ5b9gE k*LZvإx6$FUa^'7QI3-[^HnSW,A _ +7@e{xmeM VEXӰx!xGp,khN- pQ?$ظtV )E#q/#C}'c~#M\a˛VF- +VVG3)dIIQ0~#NIcp^:ܝN$ oK|yzE㴑]at3G,$$)F#/pHEJ1Q7p 1֛@/ُY߅(ٮ3SAvNQ7p(ŕ̔W~<<9UZX Ҕg gh٬:5΢)T~I "&=kK C}&ll34Hߕ }s@zo8(2ƍqiA%,u+%þ 3ī܌r蠼j7?l}HCg8XE92C֐$C#Hr,X^Flbm[jt.H{ƸqjW,4Qat]ˀf'o|.nu!cB&5: C.p4ˬ-{,8@bs峀4-bITORU +wu |ٲ 2I]Wq !t9vwipWR~3jjܬCEq$'Ocm4ݭǿ`T~0qhel q{ ֕{@|bAv,o]u)TmEY,*fT4C͜\UP +^҄ U=HC,N~9OS}d흰zB8Yw7sI;MtԞ2z]{an**422g:Sz_/o,0ʨ +ol0LqM~ƁaW=ezK6sF%q]Ab>vgOӣcC9᩾%=f'"7Ld\%m` L\T}~Mb04jҌ}%}X-ZƧ?]-}S.;b ÂPL`Um3 3!̗){8[.v:>KX +h{# aE +ͱ}+yiNt.>O2:gn?Lj;<^jX1&(Em4u4ڋc;NgIa~f#RBv$m +^v;cH*-]yo>{@Ff{ +Hj}~5 i/蹢U\43Mu0B ,.QE.FUaCEanWGW_?9D-˜PХM$-ͱ  Z[m@4:Ataqxmis"}5׵|ȼF'zE1WHŝ LRsÉRPXlf;D}滏aKJFŪXiMWD*|uVI涖Ekj3B%#ۼ)sDTu\|L+o"g>(bٲqI23|st%XQQnwyII.Hǩ ( =ǟ8 Qn80A!;X"=퇥0# +4W]˜;.O<[',m_)rh2]U:CJJjmQT[[nѝus$=_9de(۬Pwps3.:D+7r:i$Aq}vP}aWa(-Rxʚ㶹2ͼ_J7]fJSmfmu0:8W:ΌatvJ&8;cey~P,zk̡vdFQI&"Qᮆ4*R +r<:-=Q[,US9d.5`0o^EL2:$([`&Z)X.5 ^9"= Z2*>vlyOcn[L +?Y9KAOs⋱OT AXcP]rφ 0WSUw#5 + *NX]PT.$PA3 &!S5>md[FOG,{@c?r ƕWr=f*YkO:sS] ><Nq@lR# "tx Iܞu}hy-Oxx=kŇ +ч1W<#ẓ ԍQ +6 sv-- /#X21߹RjSXESAOy*#}cyT_D{8Ny6P/32vXg #ghӒTx8c`خL+R79JQevܒ$ +t4+[Ց|+&5~AV`؏c N$ +y|FyDX,>rX&mG6Xz--j6ZQ7Ŷs+:@;OZ!ǡ6sIS +ZlAVjP:vyJy& Xst&SsrF!װ1vBk m33}>6`dk`Ř⯽5]6Ɂb35b!| +"oB-W 흣eQ<ދj}D:\rB9.pX47vuɲGЈ!CY.ᙃ7fB!2g2sQ|gZd6MN\q;*jRVKC&젽- '[Gok&7Ja_tBt;3T 5Sxv"Pېǎn잲43wqiµs9Ez3wLRULQ); *}rx҄'j!߻_~*n +t15&$nuˍل45S>(7YkZ*&ZAG7mR w}e@<0ۃ!71f&"I6!œp r.? 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2hh!r$2f 8),? 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+b(in)f(Kleinman-Bylander)e(form)i(are)h(prin)m(ted)g(out)g(in)f(ascii)f +(\(format-)572 2802 y(ted\))33 b(\014le,)f(as)h(w)m(ell)f(as)g(binary)h +(\(unformatted\).)473 2991 y Fm(\017)49 b Fn(If)32 b(w)m(orking)h +(directory)g(has)g(output)g(\014les)g(from)e(a)h(previous)i(run,)f +(those)g(\014les)g(are)g(o)m(v)m(er-)572 3112 y(written)f(in)g +(subsequen)m(t)k(runs)d(of)f(the)h(co)s(de.)474 3281 +y(Curren)m(t)h(v)m(ersion)f(n)m(um)m(b)s(er)g(of)f(this)g(co)s(de)h(is) +f Fl(5.69p)p Fn(.)328 3562 y Fk(1.1)135 b(Ho)l(w)46 b(to)f(compile)328 +3747 y Fn(Lo)s(ok)c(at)h(the)g(\014rst)g(lines)f(in)g(the)h +Fl(Makefile)i Fn(\014le)e(and)g(c)m(hec)m(k)i(if)c(they)j(are)f +(consisten)m(t)h(with)328 3867 y(the)j(platform)d(y)m(ou)i(are)h +(using.)81 b(Also,)48 b(mak)m(e)d(sure)h(subroutines)g +Fl(zetime.f)h Fn(and)f Fl(zedate)328 3988 y Fn(are)28 +b(appropriate.)41 b(If)27 b(not,)i(y)m(ou)g(can)f(cop)m(y)g(the)h +(appropriate)e(subroutines)h(from)f(sub)s(directory)328 +4108 y Fl(/tempo)p Fn(.)41 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Fm(\017)49 b Fl(pg)33 b Fn(Generate)g(pseudop)s +(oten)m(tial)f(without)g(an)m(y)h(non-linear)e(core)i(correction)473 +1239 y Fm(\017)49 b Fl(pe)30 b Fn(Generate)h(pseudop)s(oten)m(tial)e +(with)h(non-linear)e(partial)f(core)k(correction)e(\(core)i(cor-)572 +1359 y(rection)h(exc)m(hange\))473 1562 y Fm(\017)49 +b Fl(ph)33 b Fn(Generate)g(pseudop)s(oten)m(tial)f(with)g(core)h +(correction)f(\(Hartree\))473 1766 y Fm(\017)49 b Fl(pt)33 +b Fn(T)-8 b(est)33 b(a)g(generated)g(pseudop)s(oten)m(tial)473 +1969 y Fm(\017)49 b Fl(pm)33 b Fn(Pseudop)s(oten)m(tial)f(test)h(+)g(v) +-5 b(alence)32 b(c)m(harge)i(mo)s(dify)474 2197 y(The)46 +b(\014rst)f(line)e(also)g(has)i(an)f(optional)e(title)h(for)h(the)h +(calculation)d(\(just)j(for)f(reference)328 2318 y(purp)s(oses\).)h(F) +-8 b(ortran)31 b(format:)42 b Fl(\(3x,a2,a50\))p Fn(.)328 +2607 y Fk(2.2)135 b(Generator)46 b(line)328 2791 y Fn(In)24 +b(case)g(one)f(of)g(the)h Fl(p?)41 b Fn(job)23 b(options)f(is)h(used,)j +(the)e(second)h(line)d(m)m(ust)h(giv)m(e)g(the)h(t)m(yp)s(e)g +(\(\\\015a)m(v)m(or"\))328 2912 y(of)32 b(pseudop)s(oten)m(tial)g(to)g +(b)s(e)h(generated)h(or)e(tested.)44 b(P)m(ossible)33 +b(c)m(hoices)h(are:)473 3140 y Fm(\017)49 b Fl(ker)33 +b Fn(Kerk)m(er)h(pseudop)s(oten)m(tial,)e(see)i(J.)e(Ph)m(ys.)46 +b(C)33 b Fg(13)p Fn(,)f(L189)g(\(1980\))473 3343 y Fm(\017)49 +b Fl(hsc)33 b Fn(Haman,)f(Sc)m(hl)s(\177)-51 b(uter,)32 +b(Chiang,)g(see)i(Ph)m(ys.)45 b(Rev.)f(Lett.)g Fg(43)p +Fn(,)33 b(1494)e(\(1979\))473 3547 y Fm(\017)49 b Fl(bhs)33 +b Fn(Bac)m(helet,)g(Hammann,)e(Sc)m(hl)s(\177)-51 b(uter,)33 +b(see)g(Ph)m(ys.)46 b(Rev.)e(B)32 b Fg(26)p Fn(,)h(4199)f(\(1982\))473 +3750 y Fm(\017)49 b Fl(van)33 b Fn(V)-8 b(anderbilt,)32 +b(see)h(Ph)m(ys.)45 b(Rev.)g(B)32 b Fg(32)p Fn(,)h(8412)e(\(1985\))473 +3954 y Fm(\017)49 b Fl(oth)33 b Fn(data\014le)f(made)g(for)g +(minimization)473 4157 y Fm(\017)49 b Fl(tam)33 b Fn(old)f(T)-8 +b(roullier-Martins)473 4361 y Fm(\017)49 b Fl(tm2)36 +b 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Fm(\017)49 b Fl(pw)33 b Fn(P)m(erdew-W)-8 b(ang)34 +b(\(GGA)d(functional\),)g(see)j(Ph)m(ys.)45 b(Rev.)f(B)p +Fg(45)p Fn(,)33 b(13244)f(\(1992\))473 1352 y Fm(\017)49 +b Fl(pb)24 b Fn(P)m(erdew-Burk)m(e-Ernzerhof)k(\(simpli\014ed)22 +b(GGA)h(functional\),)h(see)h(Ph)m(ys.)43 b(Rev.)e(Lett.)572 +1472 y Fg(77)p Fn(,)33 b(3865)e(\(1996\))474 1700 y(Spin-p)s +(olarization)22 b(options)k(are)g Fl(s)g Fn(\(non-relativistic,)f +(spin-p)s(olarized)f(system\))i(or)g Fl(r)g Fn(\(rel-)328 +1821 y(ativistic)34 b(system\))j(and)f(are)g(giv)m(en)g(together)g +(with)f(the)h(exc)m(hange-correlation)g(option.)52 b(F)-8 +b(or)328 1941 y(example,)32 b(an)h(LD)m(A)g(pseudop)s(oten)m(tial)f +(with)h(relativistic)d(corrections)j(included)f(is)h(obtained)328 +2061 y(using)g(the)h(k)m(eyw)m(ord)i Fl(car)p Fn(.)47 +b(Non-relativistic)31 b(and)j(non-spin)f(p)s(olarized)f(LD)m(A)h +(pseudop)s(oten-)328 2182 y(tial)d(has)j(the)g(k)m(eyw)m(ord)i +Fl(ca)p Fn(.)474 2302 y(F)-8 b(ortran)32 b(format:)42 +b 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1445 y(S.)34 +b(F)-8 b(ro)m(y)m(en,)35 b(and)e(M.)h(L.)g(Cohen,)h(Ph)m(ys.)49 +b(Rev.)e(B)33 b Fg(26)p Fn(,)i(1738)d(\(1982\).)46 b(This)34 +b(is)f(done)h(b)m(y)h(using)328 1565 y(options)d Fl(pe)h +Fn(or)f Fl(ph)h Fn(in)f(the)h(job)f(line.)474 1685 y(The)38 +b(original)c(algorithm)f(b)m(y)38 b(Louie-F)-8 b(ro)m(y)m(en-Cohen)37 +b(uses)h(a)f(spherical)f(Bessel)i(function)328 1806 y(to)h(smo)s(oth)g +(out)g(the)h(pseudo)s(core)g(densit)m(y)-8 b(.)65 b(Alternativ)m(ely)-8 +b(,)40 b(this)f(co)s(de)h(uses)h(a)e(Kerk)m(er-lik)m(e)328 +1926 y(smo)s(othing)31 b(function:)1639 2166 y Ff(pc)p +Fn(\()p Ff(r)s Fn(\))c(=)h Ff(r)2031 2124 y Fd(2)2070 +2166 y Ff(e)2115 2124 y Fc(a)2152 2132 y Fb(c)2185 2124 +y Fd(+)p Fc(b)2270 2132 y Fb(c)2302 2124 y Fc(r)2336 +2101 y Fa(2)2370 2124 y Fd(+)p Fc(c)2456 2132 y Fb(c)2488 +2124 y Fc(r)2522 2101 y Fa(4)328 2386 y Fn(where)i(constan)m(ts)g +Ff(a)1085 2401 y Fc(c)1120 2386 y Ff(;)17 b(b)1205 2401 +y Fc(c)1240 2386 y Ff(;)g(c)1326 2401 y Fc(c)1389 2386 +y Fn(are)29 b(c)m(hosen)i(so)e(that)f(the)i(pseudo)s(core)g(densit)m(y) +g(and)f(its)f(deriv)-5 b(ates)328 2506 y(up)28 b(to)f(the)h(second)h +(are)f(con)m(tin)m(uous.)42 b(This)28 b(new)g(sc)m(heme)h(ma)m(y)f(giv) +m(e)f(results)h(sligh)m(tly)e(di\013eren)m(t)328 2626 +y(from)31 b(the)i(ones)h(obtained)e(with)g(the)h(original)c(smo)s +(othing)i(function.)328 2959 y Fo(5)161 b(Kleinman-Bylander)55 +b(transformation)328 3178 y Fn(Pseudop)s(oten)m(tials)26 +b(in)f(K-B)h(form,)g(suitable)f(for)g(recipro)s(cal-space)g +(calculations,)h(can)g(b)s(e)g(gen-)328 3299 y(erated)h(using)g(the)h +(co)s(des)f Fl(kbconv.f)j Fn(and)d Fl(atomkb.f)p Fn(.)43 +b(Input)28 b(\014les)f(are)g Fl(kb.dat)i Fn(\(pro)m(vided)e(b)m(y)328 +3419 y(the)33 b(user\))g(and)f Fl(pseudo.dat)j Fn(\(created)e(b)m(y)g +(the)g(pseudop)s(oten)m(tial)f(generator\).)43 b(File)31 +b Fl(kb.dat)328 3539 y Fn(has)i(the)g(c)m(hoice)g(of)f(lo)s(cal)e(comp) +s(onen)m(t)j(\(\014rst)g(line\),)e(grid)h(size)g(and)h(spacing)g +(\(second)g(line\).)474 3660 y(Output)39 b(\014les)g(are)f +Fl(potfourkb.dat)k Fn(\(binary\))c(and)h Fl(potfourkb.asc.dat)k +Fn(\(ascii\).)60 b(Ei-)328 3780 y(ther)22 b(one)g(of)f(them)h(can)g(b)s +(e)g(giv)m(en)g(as)f(input)h(to)f(parsec)i(after)e(b)s(eing)g(renamed:) +39 b Fl(potfourkb.dat)328 3900 y Fn(to)32 b Fe(xx)p 543 +3900 V 37 w Fl(POTKB.DAT)p Fn(,)j(and)d Fl(potfourkb.asc.dat)37 +b Fn(to)c Fe(xx)p 2404 3900 V 36 w Fl(POTKB.ASC.DAT)p +Fn(.)474 4021 y(Original)44 b(reference)k(for)e(the)i +(Kleinman-Bylander)c(transformation)g(is:)72 b(Ph)m(ys.)88 +b(Rev.)328 4141 y(Lett.)44 b Fg(48)p Fn(,)32 b(1425)g(\(1982\).)2075 +5044 y(5)p eop +%%Trailer +end +userdict /end-hook known{end-hook}if +%%EOF diff -Naur atom-5.695/doc/atm3.tex atom/doc/atm3.tex --- atom-5.695/doc/atm3.tex 1969-12-31 19:00:00.000000000 -0500 +++ atom/doc/atm3.tex 2007-09-13 11:17:16.000000000 -0400 @@ -0,0 +1,226 @@ +\documentstyle[12pt]{article} +%\setlength{\parindent}{0em} +\setlength{\textwidth}{15cm} +\setlength{\textheight}{20cm} +\setlength{\leftmargin}{-0.5cm} +\setlength{\topmargin}{-1cm} +%\newcommand{\h }{\hspace*{3em}} +\begin{document} +\title{Atomic Code Documentation \footnote{written by M. Tiago, November 2004, +based on documentation by B. Pfrommer, 1999.}} + +\maketitle + +\section{About this code} +This is a modified version of the pseudopotential generation code +maintained by Prof. J. L. Martins +(http://bohr.inesc-mn.pt/$\sim$jlm). Copyright information from +Martins' version is kept. This is the summary of modifications: + +\begin{itemize} + +\item Real-space pseudopotentials are printed out on file in a format +compatible with PARSEC, the real-space DFT program +developed in Prof. J. R. Chelikowsky's group. + +\item Pseudopotentials in Kleinman-Bylander form are printed out in + ascii (formatted) file, as well as binary (unformatted). + +\item If working directory has output files from a previous run, those +files are overwritten in subsequent runs of the code. + +\end{itemize} + +Current version number of this code is {\tt 5.69p}. + +\subsection{How to compile} + +Look at the first lines in the {\tt Makefile} file and check if they +are consistent with the platform you are using. Also, make sure +subroutines {\tt zetime.f} and {\tt zedate} are appropriate. If not, +you can copy the appropriate subroutines from subdirectory {\tt + /tempo}. Construct the library of programs and compile the programs +with (assuming that the f77 is the name of your fortran compiler): +\begin{verbatim} +make libatom +f77 atm.f libatom.a -o atom.exe --> pseudopotential generator +f77 kbconv.f libatom.a -o kbconv.exe --> Kleinman-Bylander transformation +\end{verbatim} + +\section{The input: {\tt atom.dat} file} + +\subsection{Job line} + +The first line of the {\tt atom} file determines the job performed by the code: + +\begin{itemize} +\item {\tt ae} Perform all-electron calculation +\item {\tt pg} Generate pseudopotential without any non-linear core correction +\item {\tt pe} Generate pseudopotential with non-linear partial core +correction (core correction exchange) +\item {\tt ph} Generate pseudopotential with core correction (Hartree) +\item {\tt pt} Test a generated pseudopotential +\item {\tt pm} Pseudopotential test + valence charge modify +\end{itemize} + +The first line also has an optional title for the calculation (just for reference +purposes). Fortran format: {\tt (3x,a2,a50)}. + +\subsection{Generator line} + +In case one of the {\tt p?} job options is used, the second line must give the type +(``flavor'') of pseudopotential to be generated or tested. Possible choices are: + +\begin{itemize} +\item {\tt ker} Kerker pseudopotential, see J. Phys. C {\bf 13}, L189 (1980) +\item {\tt hsc} Haman, Schl\"uter, Chiang, see + Phys. Rev. Lett. {\bf 43}, 1494 (1979) +\item {\tt bhs} Bachelet, Hammann, Schl\"uter, see Phys. Rev. B {\bf 26}, 4199 (1982) +\item {\tt van} Vanderbilt, see Phys. Rev. B {\bf 32}, 8412 (1985) +\item {\tt oth} datafile made for minimization +\item {\tt tam} old Troullier-Martins + \item {\tt tm2} Troullier-Martins, see Phys. Rev. B {\bf 43}, 1993 +(1991). The most modern of the schemes. Recommended. +\end{itemize} + +Fortran format: {\tt (8x,a3)}. + +\subsection{Element line} + +The next line must have the element symbol, choice of exchange-correlation functional +to be used and an optional letter for spin-polarization option. The current version +has the following functionals implemented: + +\begin{itemize} +\item {\tt ca} Ceperley-Alder (LDA functional, parametrized by Perdew and Zunger), +see Phys. Rev. Lett. {\bf 45}, 566 (1980) or Phys. Rev. B {\bf 23}, 5048 (1981) +\item {\tt pw} Perdew-Wang (GGA functional), see Phys. Rev. B{\bf 45}, 13244 (1992) +\item {\tt pb} Perdew-Burke-Ernzerhof (simplified GGA functional), see + Phys. Rev. Lett. {\bf 77}, 3865 (1996) +\end{itemize} + +Spin-polarization options are {\tt s} (non-relativistic, spin-polarized system) +or {\tt r} (relativistic system) and are given together with the +exchange-correlation option. For example, an LDA pseudopotential with +relativistic corrections included is obtained using the keyword {\tt + car}. Non-relativistic and non-spin polarized LDA pseudopotential has +the keyword {\tt ca}. + +Fortran format: {\tt (3x,a2,3x,a2,a1)}. + +\subsection{Grid line} + +In most cases, this line will contain a {\tt 0.0 }. Those who are ``initiated'' can +choose their own values for nucleus charge (first value), shell charge and radius +(next two values), and parameters for the logarithmic grid (next three values). +Fortran format: {\tt (6f10.3)}. + +\subsection{Orbital information block} + +Then follows a line with the number of core orbitals and the number of +valence orbitals (i.e. the number of lines that will follow), and then +a list of occupation numbers. Example: + +\begin{verbatim} 1 2 + 2 0 1.00 1.00 + 2 1 2.00 2.00 +\end{verbatim} + +This is the input for oxygen. We have 1 core orbital (we count only +the l quantum number), and two valence orbitals, the occupation +numbers of which are given by the succeeding lines. The first number +in each line is the principal quantum number ($n$), the second one the +angular momentum quantum number ($l$), then the occupation number (or +numbers for a spin polarized calculation, as in the above +example). Currently, only one valence orbital is allowed per angular +momentum quantum number. Maximum value supported for $l$ is 4 (up to +five valence orbitals). Format for all line in the block is {\tt (2i5,4f10.3)}. + + +\subsection{Cutoff radii line} + +The last line finally gives the cutoff radii for each one of the +valence orbitals (up to five). The sixth number in the line is the +so-called cfac for the nonlinear core correction. The core charge is +cut off by a Bessel function at the radius where the ratio of (core +charge)/(valence charge)= cfac. If cfac is entered as zero, it +defaults to 1.0, i.e. the core charge is smoothened at the radius +where core and valence charge have the same magnitude. CAUTION! If you +want to specify a value for cfac and have less than five valence +orbitals (which is almost always the case), you {\it must} give five +numbers before the cfac value. Cutoff radii for orbitals that are not +used will be ignored. Fortran format for this line is {\tt (7f10.5)}. + +Successive calculations can be done by simply concatenating input +lines. A blank line just after the cutoff radii line indicates the end +of input. + +\section{The output: {\tt atom.out} file} + +This file is largely self-explanatory. All energies are in Rydbergs. + +For the wave function output: + +\begin{itemize} + \item {\tt a extr} is the value of the wave function $\psi$ at the point +where $| r\psi |$ is extremal. + \item {\tt r extr} is the radius for which $| r\psi |$ is extremal. + \item {\tt r zero} is the radius for which $\psi = 0$ + \item {\tt r 90/99\%} is the radius for which 90 or 99 \% of the +wave functions charge are contained. +\end{itemize} + +In a pseudopotential generation run, all the information needed for +parsec is contained in the file {\tt psd.pot}. Just rename it as {\it + xx}{\tt\_POTRE.DAT}, where {\it xx} denotes the chemical symbol for +the element you are working on. For example, a carbon pseudpotential +file should be renamed as {\tt C\_POTRE.DAT}. For silicon, it will be +{\tt Si\_POTRE.DAT}. These files are readable and easily ported to +different machines, but they should not be edited. Blank spaces may be +inportant when parsec reads the files. + +Those who use the SIESTA program can also use a {\it + xx}{\tt\_POTRE.DAT} file as input to SIESTA, with the appropriate + name ({\it xx}{\tt.psf}). The only difference between {\it + xx}{\tt\_POTRE.DAT} and {\it xx}{\tt.psf} files is that the former + ones have appended pseudo-wave functions. + +\section{Partial core correction} + +In cases where core orbitals have non-negligible interaction with +valence orbitals via exchange-correlation or Hartree interaction, that +effect can be incorporated in the pseudopotential method using the +algorithm proposed in this reference: S. G. Louie, S. Froyen, and M. L. Cohen, +Phys. Rev. B {\bf 26}, 1738 (1982). This is done by using options {\tt + pe} or {\tt ph} in the job line. + +The original algorithm by Louie-Froyen-Cohen uses a spherical Bessel +function to smooth out the pseudocore density. Alternatively, this +code uses a Kerker-like smoothing function: + +\[ +pc(r) = r^2 e^{a_c + b_c r^2 + c_c r^4} +\] +where constants $a_c,b_c,c_c$ are chosen so that the pseudocore +density and its derivates up to the second are continuous. This new +scheme may give results slightly different from the ones obtained with +the original smoothing function. + +\section{Kleinman-Bylander transformation} + +Pseudopotentials in K-B form, suitable for reciprocal-space +calculations, can be generated using the codes {\tt kbconv.f} and {\tt + atomkb.f}. Input files are {\tt kb.dat} (provided by the user) and +{\tt pseudo.dat} (created by the pseudopotential generator). File {\tt + kb.dat} has the choice of local component (first line), grid size +and spacing (second line). + +Output files are {\tt potfourkb.dat} (binary) and {\tt potfourkb.asc.dat} +(ascii). Either one of them can be given as input to parsec after being +renamed: {\tt potfourkb.dat} to {\it xx}{\tt\_POTKB.DAT}, and +{\tt potfourkb.asc.dat} to {\it xx}{\tt\_POTKB.ASC.DAT}. + +Original reference for the Kleinman-Bylander transformation is: +Phys. Rev. Lett. {\bf 48}, 1425 (1982). + +\end{document} diff -Naur atom-5.695/kbconv.f atom/kbconv.f --- atom-5.695/kbconv.f 2002-10-29 04:38:34.000000000 -0500 +++ atom/kbconv.f 2007-09-13 11:17:16.000000000 -0400 @@ -57,10 +57,10 @@ c OPEN (UNIT=2,FILE='kb.dat',FORM='FORMATTED', 1 STATUS='OLD') - OPEN (UNIT=6,FILE='kb.out',FORM='FORMATTED', - 1 STATUS='NEW') - OPEN (UNIT=4,FILE='kbplot.dat',FORM='FORMATTED', - 1 STATUS='NEW') + OPEN (UNIT=6,FILE='kb.out',FORM='FORMATTED') +c 1 STATUS='NEW') + OPEN (UNIT=4,FILE='kbplot.dat',FORM='FORMATTED') +c 1 STATUS='NEW') READ(2,2000)LLOCAL READ(2,2001)NQL,DELQL 2000 FORMAT(5X,I2) @@ -632,6 +632,31 @@ WRITE(9) (CDC(J),J=2,NQL+1) WRITE(9) (CDD(J),J=2,NQL+1) CLOSE(UNIT=9) +c BEGIN FDP +c --------- write to ascii file ---------------------------- +c notice that znuc is writen instead of iznuc! +c + OPEN(UNIT=19,FILE='potfourkb.asc.dat',FORM='FORMATTED') +C + WRITE(19,601) NAMEAT,ICORR,IREL,NICORE + 601 FORMAT(1X,A2,1X,A2,1X,A3,1X,A4) + WRITE(19,602) (IRAY(I),I=1,6) + 602 FORMAT(6A10) + WRITE(19,603) (ITITLE(I),I=1,7) + 603 FORMAT(7A10) + WRITE(19,604) ZNUC,NQL,DELQL,VQL0 + 604 FORMAT(1X,F20.12,1X,I5,2(1X,F20.12)) + WRITE(19,605) NORB,(INORM(I),I=1,NORB) + 605 FORMAT(10I5) + WRITE(19,606) (VQL(J),J=1,NQL) + 606 FORMAT(2(1X,F25.15)) + DO I=1,NORB + WRITE(19,606) (AR(J,I),J=1,NQL+1) + END DO + WRITE(19,606) (CDC(J),J=2,NQL+1) + WRITE(19,606) (CDD(J),J=2,NQL+1) + CLOSE(UNIT=19) +C END FDP c c Print out info to `kb.out' file. c diff -Naur atom-5.695/source/pseud2.f atom/source/pseud2.f --- atom-5.695/source/pseud2.f 2001-11-06 13:03:44.000000000 -0500 +++ atom/source/pseud2.f 2007-09-13 11:17:16.000000000 -0400 @@ -55,6 +55,13 @@ c dimension indd(5),indu(5),rc(5),rcut(10), 1 etot(10),aa(7),rr(7),coe(7),aj(5,5),bj(5) +c --------------------------------------------------------------- +c START FDP +c + dimension wavef(5,nr+10) +c +c END FDP +c --------------------------------------------------------------- c data il/'s','p','d','f','g'/ if (ncore .eq. norb) return @@ -551,6 +558,14 @@ c wave function and save it to the current plot.dat file. c ist=1 +c --------------------------------------------------------- +c START FDP + kk = lo(i) + 1 + do ii=1,nr + wavef(kk,ii) = ar(ii) + enddo +c END FDP +c --------------------------------------------------------- call potrw(ar,r,nr-85,lo(i),0,ist) if (ev(i) .eq. zero .or. evi(i) .ne. zero) ist=2 call wtrans(ar,r,nr,rab,lo(i),ist,wk1) @@ -801,7 +816,7 @@ c dependent routine and must be chosen/written/ c comment in/out in the zedate section. c - iray(1) = 'atom 5.69 ' + iray(1) = 'atom 5.69p' call zedate(iray(2)) iray(3) = ' Improved' iray(4) = ' Troullier' @@ -932,5 +947,70 @@ c cjlm c +c --------------------------------------------------------- +c START FDP + open(unit=90,file='psd.pot',status='unknown',form='formatted') + write(90,905) nameat, icorr, irel, nicore + write(90,910) (iray(j),j=1,6), ititle + if (ifcore .eq. 0) then + write(90,915) npotd, npotu, nr-1, a, b, zion + > ,' nl nls nr a b zion ' + else + write(90,916) npotd, npotu, nr-1, a, b, zion, cfac, rcfac + > ,' nl nls nr a b zion cfac rcfac' + endif + write(90,920) 'Radial grid follows' + write(90,930) (r(j),j=2,nr) +c + 900 format(1x,i2,1x,g20.12,1x,g20.12) + 905 format(1x,a2,1x,a2,1x,a3,1x,a4) + 910 format(1x,6a10,/,1x,7a10) + 915 format(1x,2i3,i5,3g20.12,a) + 916 format(1x,2i3,i5,5g20.12,a) + 920 format(1x,a) + 930 format(4(g20.12)) +c +c Write the potentials to the formatted pseudo.pot file (unit=1). +c + do 960 i = 1, lmax + if (indd(i) .eq. 0) go to 960 + write(90,920) 'Pseudopotential follows (l on next line)' + write(90,900) i-1 + write(90,930) (viod(i,j),j=2,nr) + 960 continue + do 970 i = 1, lmax + if (indu(i) .eq. 0) go to 970 + write(90,920) + > 'Minor comp. of Pseudop. follows (l on next line)' + write(90,900) i-1 + write(90,930) (viou(i,j),j=2,nr) + 970 continue +c + write(90,920) 'Core charge follows' + + if (ifcore .ne. 1) then + write(90,930) (zero,i=2,nr) + else + write(90,930) (cdc(i),i=2,nr) + end if + write(90,920) 'Valence charge follows' + write(90,930) ((cdd(i)+cdu(i)),i=2,nr) + + do 980 i = 1, lmax +c Calculate number of electrons with this angular momentum + if (indd(i) .eq. 0 .and. indu(i) .eq. 0) go to 980 + zelt = zero + do j = ncp,norb + if ((lo(j)+1).eq.i) zelt = zelt + zo(j) + end do + if (indd(i) .ne. 0) then + write(90,920) 'Pseudo-wave-function follows (l, zelect, rc)' + write(90,900) i-1,zelt,rc(i) + write(90,930) (wavef(i,j),j=2,nr) + endif + 980 continue + +c END FDP +c --------------------------------------------------------- return end diff -Naur atom-5.695/source/pseudb.f atom/source/pseudb.f --- atom-5.695/source/pseudb.f 2001-11-06 13:04:16.000000000 -0500 +++ atom/source/pseudb.f 2007-09-13 11:17:16.000000000 -0400 @@ -55,6 +55,13 @@ 5 ar(nr),br(nr),arps(nr),evi(norb) c dimension etot(10),indd(5),indu(5),rc(5),rcut(10) +c --------------------------------------------------------------- +c START FDP +c + dimension wavef(5,nr+10) +c +c END FDP +c --------------------------------------------------------------- c data il/'s','p','d','f','g'/ do 3 i=1,5 @@ -377,6 +384,14 @@ c ist=1 if (arps(nr-85) .lt. zero) ist=-1 +c --------------------------------------------------------- +c START FDP + kk = lo(i) + 1 + do ii=1,nr + wavef(kk,ii) = ar(ii) + enddo +c END FDP +c --------------------------------------------------------- call potrw(arps,r,nr-85,lo(i),0,ist) if (ev(i) .eq. zero .or. evi(i) .ne. zero) ist=2 call wtrans(arps,r,nr,rab,lo(i),ist,wk1) @@ -625,7 +640,7 @@ c dependent routine and must be chosen/written/ c comment in/out in the zedate section. c - iray(1) = 'atom 5.69 ' + iray(1) = 'atom 5.69p' call zedate(iray(2)) iray(3) = 'Bachelet, ' iray(4) = 'Hamann,and' @@ -756,5 +771,70 @@ c cjlm c +c --------------------------------------------------------- +c START FDP + open(unit=90,file='psd.pot',status='unknown',form='formatted') + write(90,905) nameat, icorr, irel, nicore + write(90,910) (iray(j),j=1,6), ititle + if (ifcore .eq. 0) then + write(90,915) npotd, npotu, nr-1, a, b, zion + > ,' nl nls nr a b zion ' + else + write(90,916) npotd, npotu, nr-1, a, b, zion, cfac, rcfac + > ,' nl nls nr a b zion cfac rcfac' + endif + write(90,920) 'Radial grid follows' + write(90,930) (r(j),j=2,nr) +c + 900 format(1x,i2,1x,g20.12,1x,g20.12) + 905 format(1x,a2,1x,a2,1x,a3,1x,a4) + 910 format(1x,6a10,/,1x,7a10) + 915 format(1x,2i3,i5,3g20.12,a) + 916 format(1x,2i3,i5,5g20.12,a) + 920 format(1x,a) + 930 format(4(g20.12)) +c +c Write the potentials to the formatted pseudo.pot file (unit=1). +c + do 960 i = 1, lmax + if (indd(i) .eq. 0) go to 960 + write(90,920) 'Pseudopotential follows (l on next line)' + write(90,900) i-1 + write(90,930) (viod(i,j),j=2,nr) + 960 continue + do 970 i = 1, lmax + if (indu(i) .eq. 0) go to 970 + write(90,920) + > 'Minor comp. of Pseudop. follows (l on next line)' + write(90,900) i-1 + write(90,930) (viou(i,j),j=2,nr) + 970 continue +c + write(90,920) 'Core charge follows' + + if (ifcore .ne. 1) then + write(90,930) (zero,i=2,nr) + else + write(90,930) (cdc(i),i=2,nr) + end if + write(90,920) 'Valence charge follows' + write(90,930) ((cdd(i)+cdu(i)),i=2,nr) + + do 980 i = 1, lmax +c Calculate number of electrons with this angular momentum + if (indd(i) .eq. 0 .and. indu(i) .eq. 0) go to 980 + zelt = zero + do j = ncp,norb + if ((lo(j)+1).eq.i) zelt = zelt + zo(j) + end do + if (indd(i) .ne. 0) then + write(90,920) 'Pseudo-wave-function follows (l, zelect, rc)' + write(90,900) i-1,zelt,rc(i) + write(90,930) (wavef(i,j),j=2,nr) + endif + 980 continue + +c END FDP +c --------------------------------------------------------- return end diff -Naur atom-5.695/source/pseudk.f atom/source/pseudk.f --- atom-5.695/source/pseudk.f 2001-11-06 13:04:42.000000000 -0500 +++ atom/source/pseudk.f 2007-09-13 11:17:16.000000000 -0400 @@ -52,6 +52,13 @@ 4 wkb(3*nr),nops(norb),v(nr),ar(nr),br(nr),evi(norb) c dimension indd(5),indu(5),rc(5),rcut(10),etot(10) +c --------------------------------------------------------------- +c START FDP +c + dimension wavef(5,nr+10) +c +c END FDP +c --------------------------------------------------------------- c data il/'s','p','d','f','g'/ do 3 i=1,5 @@ -373,6 +380,14 @@ c ist=1 if (ar(nr-85) .lt. zero) ist=-1 +c --------------------------------------------------------- +c START FDP + kk = lo(i) + 1 + do ii=1,nr + wavef(kk,ii) = ar(ii) + enddo +c END FDP +c --------------------------------------------------------- call potrw(ar,r,nr-85,lo(i),0,ist) if (ev(i) .eq. zero .or. evi(i) .ne. zero) ist=2 call wtrans(ar,r,nr,rab,lo(i),ist,wk1) @@ -620,7 +635,7 @@ c dependent routine and must be chosen/written/ c comment in/out in the zedate section. c - iray(1) = 'atom 5.69 ' + iray(1) = 'atom 5.69p' call zedate(iray(2)) iray(3) = ' Kerker-' iray(4) = 'potential ' @@ -752,5 +767,70 @@ c cjlm c +c --------------------------------------------------------- +c START FDP + open(unit=90,file='psd.pot',status='unknown',form='formatted') + write(90,905) nameat, icorr, irel, nicore + write(90,910) (iray(j),j=1,6), ititle + if (ifcore .eq. 0) then + write(90,915) npotd, npotu, nr-1, a, b, zion + > ,' nl nls nr a b zion ' + else + write(90,916) npotd, npotu, nr-1, a, b, zion, cfac, rcfac + > ,' nl nls nr a b zion cfac rcfac' + endif + write(90,920) 'Radial grid follows' + write(90,930) (r(j),j=2,nr) +c + 900 format(1x,i2,1x,g20.12,1x,g20.12) + 905 format(1x,a2,1x,a2,1x,a3,1x,a4) + 910 format(1x,6a10,/,1x,7a10) + 915 format(1x,2i3,i5,3g20.12,a) + 916 format(1x,2i3,i5,5g20.12,a) + 920 format(1x,a) + 930 format(4(g20.12)) +c +c Write the potentials to the formatted pseudo.pot file (unit=1). +c + do 960 i = 1, lmax + if (indd(i) .eq. 0) go to 960 + write(90,920) 'Pseudopotential follows (l on next line)' + write(90,900) i-1 + write(90,930) (viod(i,j),j=2,nr) + 960 continue + do 970 i = 1, lmax + if (indu(i) .eq. 0) go to 970 + write(90,920) + > 'Minor comp. of Pseudop. follows (l on next line)' + write(90,900) i-1 + write(90,930) (viou(i,j),j=2,nr) + 970 continue +c + write(90,920) 'Core charge follows' + + if (ifcore .ne. 1) then + write(90,930) (zero,i=2,nr) + else + write(90,930) (cdc(i),i=2,nr) + end if + write(90,920) 'Valence charge follows' + write(90,930) ((cdd(i)+cdu(i)),i=2,nr) + + do 980 i = 1, lmax +c Calculate number of electrons with this angular momentum + if (indd(i) .eq. 0 .and. indu(i) .eq. 0) go to 980 + zelt = zero + do j = ncp,norb + if ((lo(j)+1).eq.i) zelt = zelt + zo(j) + end do + if (indd(i) .ne. 0) then + write(90,920) 'Pseudo-wave-function follows (l, zelect, rc)' + write(90,900) i-1,zelt,rc(i) + write(90,930) (wavef(i,j),j=2,nr) + endif + 980 continue + +c END FDP +c --------------------------------------------------------- return end diff -Naur atom-5.695/source/pseudo.f atom/source/pseudo.f --- atom-5.695/source/pseudo.f 2001-11-06 13:05:04.000000000 -0500 +++ atom/source/pseudo.f 2007-09-13 11:17:16.000000000 -0400 @@ -55,6 +55,13 @@ 5 ar(nr),br(nr),arps(nr),evi(norb) c dimension etot(10),indd(5),indu(5),rc(5),rcut(10) +c --------------------------------------------------------------- +c START FDP +c + dimension wavef(5,nr+10) +c +c END FDP +c --------------------------------------------------------------- c data il/'s','p','d','f','g'/ do 3 i=1,5 @@ -376,6 +383,14 @@ c ist=1 if (arps(nr-85) .lt. zero) ist=-1 +c --------------------------------------------------------- +c START FDP + kk = lo(i) + 1 + do ii=1,nr + wavef(kk,ii) = ar(ii) + enddo +c END FDP +c --------------------------------------------------------- call potrw(arps,r,nr-85,lo(i),0,ist) if (ev(i) .eq. zero .or. evi(i) .ne. zero) ist=2 call wtrans(arps,r,nr,rab,lo(i),ist,wk1) @@ -626,7 +641,7 @@ c dependent routine and must be chosen/written/ c comment in/out in the zedate section. c - iray(1) = 'atom 5.69 ' + iray(1) = 'atom 5.69p' call zedate(iray(2)) iray(3) = ' Hamann,' iray(4) = ' Schluter ' @@ -757,5 +772,70 @@ c cjlm c +c --------------------------------------------------------- +c START FDP + open(unit=90,file='psd.pot',status='unknown',form='formatted') + write(90,905) nameat, icorr, irel, nicore + write(90,910) (iray(j),j=1,6), ititle + if (ifcore .eq. 0) then + write(90,915) npotd, npotu, nr-1, a, b, zion + > ,' nl nls nr a b zion ' + else + write(90,916) npotd, npotu, nr-1, a, b, zion, cfac, rcfac + > ,' nl nls nr a b zion cfac rcfac' + endif + write(90,920) 'Radial grid follows' + write(90,930) (r(j),j=2,nr) +c + 900 format(1x,i2,1x,g20.12,1x,g20.12) + 905 format(1x,a2,1x,a2,1x,a3,1x,a4) + 910 format(1x,6a10,/,1x,7a10) + 915 format(1x,2i3,i5,3g20.12,a) + 916 format(1x,2i3,i5,5g20.12,a) + 920 format(1x,a) + 930 format(4(g20.12)) +c +c Write the potentials to the formatted pseudo.pot file (unit=1). +c + do 960 i = 1, lmax + if (indd(i) .eq. 0) go to 960 + write(90,920) 'Pseudopotential follows (l on next line)' + write(90,900) i-1 + write(90,930) (viod(i,j),j=2,nr) + 960 continue + do 970 i = 1, lmax + if (indu(i) .eq. 0) go to 970 + write(90,920) + > 'Minor comp. of Pseudop. follows (l on next line)' + write(90,900) i-1 + write(90,930) (viou(i,j),j=2,nr) + 970 continue +c + write(90,920) 'Core charge follows' + + if (ifcore .ne. 1) then + write(90,930) (zero,i=2,nr) + else + write(90,930) (cdc(i),i=2,nr) + end if + write(90,920) 'Valence charge follows' + write(90,930) ((cdd(i)+cdu(i)),i=2,nr) + + do 980 i = 1, lmax +c Calculate number of electrons with this angular momentum + if (indd(i) .eq. 0 .and. indu(i) .eq. 0) go to 980 + zelt = zero + do j = ncp,norb + if ((lo(j)+1).eq.i) zelt = zelt + zo(j) + end do + if (indd(i) .ne. 0) then + write(90,920) 'Pseudo-wave-function follows (l, zelect, rc)' + write(90,900) i-1,zelt,rc(i) + write(90,930) (wavef(i,j),j=2,nr) + endif + 980 continue + +c END FDP +c --------------------------------------------------------- return end diff -Naur atom-5.695/source/pseudt.f atom/source/pseudt.f --- atom-5.695/source/pseudt.f 2001-11-06 13:05:20.000000000 -0500 +++ atom/source/pseudt.f 2007-09-13 11:17:16.000000000 -0400 @@ -55,6 +55,13 @@ c dimension indd(5),indu(5),rc(5),rcut(10), 1 etot(10),aa(7),rr(7),coe(7),aj(5,5),bj(5) +c --------------------------------------------------------------- +c START FDP +c + dimension wavef(5,nr+10) +c +c END FDP +c --------------------------------------------------------------- c data il/'s','p','d','f','g'/ if (ncore .eq. norb) return @@ -547,6 +554,14 @@ c ist=1 if (ar(nr-85) .lt. zero) ist=-1 +c --------------------------------------------------------- +c START FDP + kk = lo(i) + 1 + do ii=1,nr + wavef(kk,ii) = ar(ii) + enddo +c END FDP +c --------------------------------------------------------- call potrw(ar,r,nr-85,lo(i),0,ist) if (ev(i) .eq. zero .or. evi(i) .ne. zero) ist=2 call wtrans(ar,r,nr,rab,lo(i),ist,wk1) @@ -797,7 +812,7 @@ c dependent routine and must be chosen/written/ c comment in/out in the zedate section. c - iray(1) = 'atom 5.69 ' + iray(1) = 'atom 5.69p' call zedate(iray(2)) iray(3) = ' Troullier' iray(4) = ' - Martins' @@ -928,5 +943,70 @@ c cjlm c +c --------------------------------------------------------- +c START FDP + open(unit=90,file='psd.pot',status='unknown',form='formatted') + write(90,905) nameat, icorr, irel, nicore + write(90,910) (iray(j),j=1,6), ititle + if (ifcore .eq. 0) then + write(90,915) npotd, npotu, nr-1, a, b, zion + > ,' nl nls nr a b zion ' + else + write(90,916) npotd, npotu, nr-1, a, b, zion, cfac, rcfac + > ,' nl nls nr a b zion cfac rcfac' + endif + write(90,920) 'Radial grid follows' + write(90,930) (r(j),j=2,nr) +c + 900 format(1x,i2,1x,g20.12,1x,g20.12) + 905 format(1x,a2,1x,a2,1x,a3,1x,a4) + 910 format(1x,6a10,/,1x,7a10) + 915 format(1x,2i3,i5,3g20.12,a) + 916 format(1x,2i3,i5,5g20.12,a) + 920 format(1x,a) + 930 format(4(g20.12)) +c +c Write the potentials to the formatted pseudo.pot file (unit=1). +c + do 960 i = 1, lmax + if (indd(i) .eq. 0) go to 960 + write(90,920) 'Pseudopotential follows (l on next line)' + write(90,900) i-1 + write(90,930) (viod(i,j),j=2,nr) + 960 continue + do 970 i = 1, lmax + if (indu(i) .eq. 0) go to 970 + write(90,920) + > 'Minor comp. of Pseudop. follows (l on next line)' + write(90,900) i-1 + write(90,930) (viou(i,j),j=2,nr) + 970 continue +c + write(90,920) 'Core charge follows' + + if (ifcore .ne. 1) then + write(90,930) (zero,i=2,nr) + else + write(90,930) (cdc(i),i=2,nr) + end if + write(90,920) 'Valence charge follows' + write(90,930) ((cdd(i)+cdu(i)),i=2,nr) + + do 980 i = 1, lmax +c Calculate number of electrons with this angular momentum + if (indd(i) .eq. 0 .and. indu(i) .eq. 0) go to 980 + zelt = zero + do j = ncp,norb + if ((lo(j)+1).eq.i) zelt = zelt + zo(j) + end do + if (indd(i) .ne. 0) then + write(90,920) 'Pseudo-wave-function follows (l, zelect, rc)' + write(90,900) i-1,zelt,rc(i) + write(90,930) (wavef(i,j),j=2,nr) + endif + 980 continue + +c END FDP +c --------------------------------------------------------- return end diff -Naur atom-5.695/source/pseudv.f atom/source/pseudv.f --- atom-5.695/source/pseudv.f 2001-11-06 13:05:40.000000000 -0500 +++ atom/source/pseudv.f 2007-09-13 11:17:16.000000000 -0400 @@ -61,6 +61,13 @@ c dimension etot(10),indd(5),indu(5),rc(5),rcut(10),ab(5), 1 rr(5),coe(5),bj(3),aj(3,3) +c --------------------------------------------------------------- +c START FDP +c + dimension wavef(5,nr+10) +c +c END FDP +c --------------------------------------------------------------- c data il/'s','p','d','f','g'/ do 3 i=1,5 @@ -514,6 +521,14 @@ c ist=1 if (arps(nr-85) .lt. zero) ist=-1 +c --------------------------------------------------------- +c START FDP + kk = lo(i) + 1 + do ii=1,nr + wavef(kk,ii) = ar(ii) + enddo +c END FDP +c --------------------------------------------------------- call potrw(arps,r,nr-85,lo(i),0,ist) if (ev(i) .eq. zero .or. evi(i) .ne. zero) ist=2 call wtrans(arps,r,nr,rab,lo(i),ist,wk1) @@ -756,7 +771,7 @@ c dependent routine and must be chosen/written/ c comment in/out in the zedate section. c - iray(1) = 'atom 5.69 ' + iray(1) = 'atom 5.69p' call zedate(iray(2)) iray(3) = 'Vanderbilt' iray(4) = ' Pseudo - ' @@ -887,5 +902,70 @@ c cjlm c +c --------------------------------------------------------- +c START FDP + open(unit=90,file='psd.pot',status='unknown',form='formatted') + write(90,905) nameat, icorr, irel, nicore + write(90,910) (iray(j),j=1,6), ititle + if (ifcore .eq. 0) then + write(90,915) npotd, npotu, nr-1, a, b, zion + > ,' nl nls nr a b zion ' + else + write(90,916) npotd, npotu, nr-1, a, b, zion, cfac, rcfac + > ,' nl nls nr a b zion cfac rcfac' + endif + write(90,920) 'Radial grid follows' + write(90,930) (r(j),j=2,nr) +c + 900 format(1x,i2,1x,g20.12,1x,g20.12) + 905 format(1x,a2,1x,a2,1x,a3,1x,a4) + 910 format(1x,6a10,/,1x,7a10) + 915 format(1x,2i3,i5,3g20.12,a) + 916 format(1x,2i3,i5,5g20.12,a) + 920 format(1x,a) + 930 format(4(g20.12)) +c +c Write the potentials to the formatted pseudo.pot file (unit=1). +c + do 960 i = 1, lmax + if (indd(i) .eq. 0) go to 960 + write(90,920) 'Pseudopotential follows (l on next line)' + write(90,900) i-1 + write(90,930) (viod(i,j),j=2,nr) + 960 continue + do 970 i = 1, lmax + if (indu(i) .eq. 0) go to 970 + write(90,920) + > 'Minor comp. of Pseudop. follows (l on next line)' + write(90,900) i-1 + write(90,930) (viou(i,j),j=2,nr) + 970 continue +c + write(90,920) 'Core charge follows' + + if (ifcore .ne. 1) then + write(90,930) (zero,i=2,nr) + else + write(90,930) (cdc(i),i=2,nr) + end if + write(90,920) 'Valence charge follows' + write(90,930) ((cdd(i)+cdu(i)),i=2,nr) + + do 980 i = 1, lmax +c Calculate number of electrons with this angular momentum + if (indd(i) .eq. 0 .and. indu(i) .eq. 0) go to 980 + zelt = zero + do j = ncp,norb + if ((lo(j)+1).eq.i) zelt = zelt + zo(j) + end do + if (indd(i) .ne. 0) then + write(90,920) 'Pseudo-wave-function follows (l, zelect, rc)' + write(90,900) i-1,zelt,rc(i) + write(90,930) (wavef(i,j),j=2,nr) + endif + 980 continue + +c END FDP +c --------------------------------------------------------- return end diff -Naur atom-5.695/source/velect.f atom/source/velect.f --- atom-5.695/source/velect.f 2000-10-30 14:21:34.000000000 -0500 +++ atom/source/velect.f 2007-09-13 11:17:16.000000000 -0400 @@ -27,7 +27,7 @@ 1 vod(nr),vou(nr),etot(10),y(nr),yp(nr),ypp(nr), 2 s1(nr),s2(nr),w(3*nr) - parameter ( maxr = 1500 ) + parameter ( maxr = 4500 ) dimension dens(maxr,2),vxc(maxr,2) pi=4*atan(one)