[ver] 4 [sty] [files] [charset] 82 ANSI (Windows, IBM CP 1252) [revisions] 0 [prn] Digital Colormate PS [port] FILE: [lang] 2 [desc] Ph.D. Thesis Chapter V 803483299 25 781849302 4704 50 0 0 0 0 1 [fopts] 0 1 0 0 [lnopts] 2 Body Text 1 [docopts] 5 2 [GramStyle] [tag] Body Text 2 [fnt] Times New Roman 240 0 49152 [algn] 1 1 0 0 0 [spc] 33 273 1 0 0 1 100 [brk] 4 [line] 8 0 1 0 1 1 1 10 10 1 [spec] 0 0 0 1 1 0 0 0 0 [nfmt] 280 1 2 . , $ Body Text 0 0 [tag] Body Single 3 [fnt] Times New Roman 240 0 49152 [algn] 1 1 0 0 0 [spc] 33 273 1 0 0 1 100 [brk] 4 [line] 8 0 1 0 1 1 1 10 10 1 [spec] 0 0 0 1 1 0 0 0 0 [nfmt] 280 1 2 . , $ Body Single 0 0 [tag] Bullet 4 [fnt] Times New Roman 240 0 49152 [algn] 1 1 0 288 288 [spc] 33 273 1 0 0 1 100 [brk] 4 [line] 8 0 1 0 1 1 1 10 10 1 [spec] 0 0 <*0> 360 1 1 0 0 0 0 [nfmt] 272 1 2 . , $ Bullet 0 0 [tag] Bullet 1 5 [fnt] Times New Roman 240 0 49152 [algn] 1 1 288 288 288 [spc] 33 273 1 0 0 1 100 [brk] 4 [line] 8 0 1 0 1 1 1 10 10 1 [spec] 0 0 <*5> 0 1 1 0 0 0 0 [nfmt] 280 1 2 . , $ Bullet 1 0 0 [tag] Number List 6 [fnt] Times New Roman 240 0 49152 [algn] 1 1 360 360 360 [spc] 33 273 1 0 0 1 100 [brk] 4 [line] 8 0 1 0 1 1 1 10 10 1 [spec] 0 0 <*:>. 360 1 1 0 16 0 0 [nfmt] 272 1 2 . , $ Number List 0 0 [tag] Subhead 7 [fnt] Times New Roman 240 0 49155 [algn] 1 1 0 0 0 [spc] 33 273 1 72 72 1 100 [brk] 4 [line] 8 0 1 0 1 1 1 10 10 1 [spec] 0 2 0 1 1 0 0 0 0 [nfmt] 272 1 2 . , $ Subhead 0 0 [tag] Title 8 [fnt] Arial 360 0 16385 [algn] 4 1 0 0 0 [spc] 33 446 1 144 72 1 100 [brk] 16 [line] 8 0 1 0 1 1 1 10 10 1 [spec] 0 1 0 1 1 0 0 0 0 [nfmt] 272 1 2 . , $ Title 0 0 [tag] Header 9 [fnt] Times New Roman 240 0 49152 [algn] 1 1 0 0 0 [spc] 33 273 1 0 0 1 100 [brk] 4 [line] 8 0 1 0 1 1 1 10 10 1 [spec] 0 0 0 1 1 0 0 0 0 [nfmt] 280 1 2 . , $ Header 0 0 [tag] Footer 11 [fnt] Times New Roman 240 0 49152 [algn] 1 1 0 0 0 [spc] 33 273 1 0 0 1 100 [brk] 4 [line] 8 0 1 0 1 1 1 10 10 1 [spec] 0 0 0 1 1 0 0 0 0 [nfmt] 280 1 2 . , $ Footer 0 0 [lay] Standard 513 [rght] 15840 12240 1 1440 1440 1 1440 1440 0 1 0 1 0 2 1 1440 10800 12 1 720 1 1440 1 2160 1 2880 1 3600 1 4320 1 5040 1 5760 1 6480 1 7200 1 7920 1 8640 [hrght] [lyfrm] 1 11200 0 0 12240 1440 0 1 3 1 0 0 0 0 0 0 0 0 1 [frmlay] 1440 12240 1 1440 72 1 792 1440 0 1 0 1 1 0 1 1440 10800 2 2 4680 3 9360 [txt] <+B><:f180,,>V. Pseudopotential Generated and Tested for Collaboration<:f> > [frght] [lyfrm] 1 13248 0 14400 12240 15840 0 1 3 1 0 0 0 0 0 0 0 0 2 [frmlay] 15840 12240 1 1440 792 1 14472 1440 0 1 0 1 1 0 1 1440 10800 2 2 4680 3 9360 [txt] <:f180,,> <+B><:f180,,><:P10,0,V-> > [elay] [l1] 0 [pg] 50 20 0 0 0 0 0 0 65535 65535 Standard 65535 0 0 0 0 0 0 0 0 0 65535 0 0 65535 0 0 0 0 0 35 742 94 32 0 0 0 65534 65535 Standard 65535 0 0 0 0 0 0 0 0 0 65535 0 0 65535 0 0 0 0 0 44 742 58 0 0 0 0 65534 65535 Standard 65535 0 0 0 0 0 0 0 0 0 65535 0 0 65535 0 0 0 0 0 64 0 24 0 0 0 0 65534 2 Standard 65535 0 0 0 0 0 0 0 0 0 65535 0 0 65535 0 0 0 0 0 90 0 40 0 0 0 0 65535 2 Standard 65535 0 0 0 0 0 0 0 0 0 65535 0 0 65535 0 0 0 0 0 124 0 108 0 0 0 0 65534 65535 Standard 65535 0 0 0 0 0 0 0 0 0 65535 0 0 65535 0 0 0 0 0 154 0 13 0 0 0 0 65534 65535 Standard 65535 0 0 0 0 0 0 0 0 0 65535 0 0 65535 0 0 0 0 0 184 0 0 0 0 0 0 65534 65535 Standard 65535 0 0 0 0 0 0 0 0 0 65535 0 0 65535 0 0 0 0 0 239 0 65 0 0 0 0 65535 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65535 0 0 0 0 0 0 0 0 0 65535 0 0 65535 0 0 0 0 0 1104 0 52 0 0 0 0 65534 65535 Standard 65535 0 0 0 0 0 0 0 0 0 65535 0 0 65535 0 0 0 0 0 1128 0 141 0 0 0 0 65534 65535 Standard 65535 0 0 0 0 0 0 0 0 0 65535 0 0 65535 0 0 0 0 0 1158 0 24 0 0 0 0 65534 2 Standard 65535 0 0 0 0 0 0 0 0 0 65535 0 0 65535 0 0 0 0 0 1187 0 24 0 0 0 0 65534 2 Standard 65535 0 0 0 0 0 0 0 0 0 65535 0 0 65535 0 0 0 0 0 1216 0 24 0 0 0 0 65534 2 Standard 65535 0 0 0 0 0 0 0 0 0 65535 0 0 65535 0 0 0 0 0 1258 0 87 0 0 0 0 65535 2 Standard 65535 0 0 0 0 0 0 0 0 0 65535 0 0 65535 0 0 0 0 0 1300 0 7 0 0 0 0 65534 65535 Standard 65535 0 0 0 0 0 0 0 0 0 65535 0 0 65535 0 0 0 0 0 1342 0 0 0 0 0 0 65534 65535 Standard 65535 0 0 0 0 0 0 0 0 0 65535 0 0 65535 0 0 0 0 0 1368 0 12 0 0 0 0 65534 65535 Standard 65535 0 0 0 0 0 0 0 0 0 65535 0 0 65535 0 0 0 0 0 1398 0 142 0 0 0 0 65534 65535 Standard 65535 0 0 0 0 0 0 0 0 0 65535 0 0 65535 0 0 0 0 0 1436 0 24 0 0 0 0 65534 2 Standard 65535 0 0 0 0 0 0 0 0 0 65535 0 0 65535 0 0 0 0 0 1471 0 37 0 0 0 0 65534 2 Standard 65535 0 0 0 0 0 0 0 0 0 65535 0 0 65535 0 0 0 0 0 1511 0 82 0 0 0 0 65535 65535 Standard 65535 0 0 0 0 0 0 0 0 0 65535 0 0 65535 0 0 0 0 0 1551 197 10 0 0 0 0 65535 65535 Standard 65535 0 0 0 0 0 0 0 0 0 65535 0 0 65535 0 0 0 0 0 1597 0 142 0 0 0 0 65534 65535 Standard 65535 0 0 0 0 0 0 0 0 0 65535 0 0 65535 0 0 0 0 0 1627 0 0 0 0 0 0 65534 65535 Standard 65535 0 0 0 0 0 0 0 0 0 65535 0 0 65535 0 0 0 0 0 1656 0 24 32 0 0 0 65535 2 Standard 65535 0 0 0 0 0 0 0 0 0 65535 0 0 65535 0 0 0 0 0 1676 0 24 1025 0 0 0 65534 2 Standard 65535 0 0 0 0 0 0 0 0 0 65535 0 0 65535 0 0 0 0 0 [edoc] <+B><:#561,9360><:f480,2Times New Roman,><+!> <+B><:s><:#561,9360><+!><:f480,2Times New Roman,>V <+B><:s><:#561,9360><+!><:f480,2Times New Roman,> <+B><:s><:#561,9360><+!><:f480,2Times New Roman,>Pseudopotentials Generated <+B><:s><:#561,9360><+!><:f480,2Times New Roman,>and <+B><:#561,9360><+!><:f480,2Times New Roman,>Tested for Collaborations<-!><:f> <:s><:#284,9360> <:s><:#284,9360> <:s><:#284,9360> <:s><:#284,9360> <:s><:#284,9360> <:s><:#284,9360> <:#284,9360> <:S+-2><:#1704,9360>In the course of the research described in Chapter II to IV, over 50 pseudopotentials have been generated for a range of elements in a variety of applications, and the present Chapter reports on this aspect of the work. (The above number excludes of course pseudopotentials that were interim trials in the course of optimisation, or those found unsatisfactory on subsequent testing.) <:S+-2><:#426,9360> <:S+-2><:#2982,9360>On one hand the practical experience of generating a varity of pseudopotentials stimulated the ideas contained in Chapter II to IV and their gradual refinement. On the other hand there has been no better test of efficiency of these ideas than having them te sted through a diversity of practical applications. I was actively involved in a few of these applicationss as a collaborator beyond generating and testing the pseudopotential. The other applications represent projects in the Cambridge resaerch group around Dr. M. C. Payne, and varius collaborations between others and this group. <:S+-2><:#426,9360> <:S+-2><:#1278,9360>Section V.1 lists various comments and tips relating to generating pseudopotentials, and Section V.2 gives details of the pseudopotentials with some indication of tests and applications which have been undertaken. <:s><:#284,9360> <:s><:#284,9360> <:#379,9360><:f320,,><+!>V.1. The Art<-!><:f><+!><:f320,,> of Generating Pseudopotentials<-!><:f> <:S+-2><:#426,9360> <:S+-2><:#852,9360>Although my work has been devolted to removing the "black magic" aspect of generating pseudopotentials, we give here some tips and comments which may be useful to a beginner. <:s><:S+-2><:#426,9360> <:s><:S+-2><:#426,9360><:f240,2Times New Roman,0,0,0><+!>On pre-generation research<-!><:f> <:S+-2><:#2130,9360>Before generating a pseudopotential for an element, information on the physical and the chemical properties of the element will be useful. Information such as the ground state configuration of the free atom, the ionic radius and covalent radius of the eleme nt in molecules and solids, common compounds of the element (for a solid state test) with their inter-atomic spacings, all help in choosing generating parameters. <:s><:S+-2><:#426,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,0,0,0><+!>On choosing <+">r<-"><+'>c<-!><-'><:f> <:S+-2><:#1278,9360>Avoid overlapping cores if possible. Usually <+">r<-"><+'>c<-'> should be chose between the covalent radius and the first (lower) ionic radius of an elements. the <+">r<-"><+'>c<-'> can be larger if in the application the element is an anion. <:s><:S+-2><:#426,9360> <:s><:S+-2><:#426,9360><:f240,2Times New Roman,0,0,0><+!>On choosing <+">Q<-"><+'>c<-'><-!><:f><:f> <:S+-2><:#1278,9360>Use the <+">Q<-"><+'>c<-'> which give best agreement on the logarithmic derivative. When the same agreement is produced in a range of <:f240,2Times New Roman,0,0,0><+">Q<-"><:f><+'>c<-'>, the smallest should be used unless one is aiming for some special shape of the pseudopotential. <:s><:S+-2><:#426,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,0,0,0><+!>On choosing the local components of the pseudopotential<-!><:f><:f> <:S+-2><:#3876,9360>For 2<:f240,2Times New Roman,0,0,0><+">p<-"><:f> elements such as O, choosing minimum non-crossing local (i.e. making <+">V<+&> <-&><-"><+&>L<-&>(<:f240,2Times New Roman,0,0,0><+">r<-"><:f>) attractive among <:f240,2Times New Roman,0,0,0><+">V<+'>l<-'><-"><:f> so that <:f240,2Symbol,0,0,0>d<+"><:f240,2Times New Roman,0,0,0>V<+'>l<-'><-"><:f>(<:f240,2Times New Roman,0,0,0><+">r<-"><:f>) is alway positive) helps to improve the logarithmic derivative of all angula r channels. But this only works for those elements. For <:f240,2Times New Roman,0,0,0><+">d<-"><:f>-valence elements, i.e transition metals, choosing <+">V<-"><+'><+">l<-">=0<-'> as the local pseudopotentia is necessary for the Kleinman-Bylander construction. Choosing <+">s<-"> local usually works for most cases, if there is no preference on which channel is to be taken as the local potential. A local potential which is a weighted mix from different components (usually two) is necessary for the Projector Reduction techni que, a good mix producing a well balanced scattering property in all (both) channels. <:s><:S+-2><:#426,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,0,0,0><+!>On choosing the atomic electronic configurations <-!><:f><:f> <:S+-2><:#4260,9360>In most cases the atomic ground state works very well for using the occupied atomic orbitals. A special prescription to the configuration in the mimic solid state can be used but it may not change the result much. For example one might use the configuration 1<+">s<-"><+&>2<-&> 2<:f240,2Times New Roman,0,0,0><+">s<:f240,2Times New Roman,0,0,0><-"><+&>2<-&><:f> 2<:f240,2Times New Roman,0,0,0><+">p<:f240,2Times New Roman,0,0,0><-"><+&>3<-&><:f> or 1<:f240,2Times New Roman,0,0,0><+">s<:f240,2Times New Roman,0,0,0> <-"><+&>2<-&><:f> 2<:f240,2Times New Roman,0,0,0><+">s<:f240,2Times New Roman,0,0,0><-"><+&>1.5<-&><:f> 2<:f240,2Times New Roman,0,0,0><+">p<:f240,2Times New Roman,0,0,0><-"><+&>2.5<-&><:f> for carbon in diamond. (See also Cd000 and Cd001 in Section VI.2.) Configurations for excited states in the table published in BHS paper are good ones to start with. Avoid choosing extremely small occupation number of states, especially those states occupied in a neutral atomic configuration. The exchange-correlation inter action of core and valence electrons sampled by such a low density valence state is not correct and may cause problem. For a very large core radius <+">r<-"><+'>c<-'>, a slightly ionised configuration can be used, but this is dangerous and the scattering tests on a neutral configuration must be performed to ensure that the potential is free from ghost states. <:s><:S+-2><:#426,9360> <:S+-2><:#433,9360><:f240,2Times New Roman,0,0,0><+!>On relativistic<-!><:f><+!><:f240,2Times New Roman,0,0,0> calculation<-!><:f><:f>s <:S+-2><:#1704,9360>The so-called "Scalar relativistic" wave equation is recommended for elements heavier than Xe. It usually lowers the potentials, i.e. makes them more attractive. The largest change appears on the <+">s<-"> potential which is not surprising because the <+">s<-"> electron penetrates most into the strong potential near the nucleus. <:s><:S+-2><:#426,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,0,0,0><+!>On interpreting<-!><:f><+!><:f240,2Times New Roman,0,0,0> logarithmic derivatives<-!><:f><:f> <:S+-2><:#3450,9360>Deviation of the logarithmic derivative in the higher energy range is less important. This is because at higher kinetic energy the scattering waves are more oscillatory, giving a larger variation of logarithmic derivative <:f240,2Symbol,0,0,0>F<:f>'/<:f240,2Symbol,0,0,0>F<:f> (i.e. <[>ln<:f240,2Symbol,0,0,0>F<:f>]' ) with respect to energy but without changing the charge density (norm) doesn't change. Agreement near the atomic eigen level is important. An extra peak of logar ithmic derivative (compared with an all-electron full potential calculation) near the atomic eigenvalue within the range of a typical band width is an indication of a ghost state, as there is one more node in the wave function that has been counted during t he test when the energy scans across the range of solid state interest. <:s><:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,0,0,0><+!>On the criterion<-!><:f><+!><:f240,2Times New Roman,0,0,0> for a error tolerable error in solid state tests<-!><:f><:f> <:S+-2><:#1704,9360><:f240,2Times New Roman,>Compared to experimental results, an error in the lattice parameter within 2% for an insulator, 3% for a metal should be expected, while 15% error of the bulk modurus<:f><:f240,2Times New Roman,> is acceptable. <:f><:f240,2Times New Roman,>Be careful that some bulk moduli were measured at<:f><:f240,2Times New Roman,> room temperature<:f><:f240,2Times New Roman,>, and extrapolataion to 0<+&>o<-&>K should be used. <:f> <:s><:S+-2><:#426,9360><:f240,2Times New Roman,> <:s><:S+-2><:#426,9360><:f240,2Times New Roman,0,0,0><+!>On transferability<-!><:f><:f> <:S+-2><:#852,9360>A pseudopotential should be designed to be transferable within one application, but not necessarily so between very different applications. <:s><:S+-2><:#426,9360><:f240,2Times New Roman,> <:s><:S+-2><:#426,9360><:f240,2Times New Roman,0,0,0><+!>On making judgements<-!><:f><:f> <:S+-2><:#852,9360><:f240,2Times New Roman,>Always think of a physical interpretation, no matter whether it is elegant<:f><:f240,2Times New Roman,> or speculative. Don't take<:f><:f240,2Times New Roman,>too seriously<:f><:f240,2Times New Roman,> that there is some Black Magic <:f><:f240,2Times New Roman,>: but believe in trial and error. <:s><:S+-2><:#426,9360><:f240,2Times New Roman,> <:s><:S+-2><:#426,9360><:f240,2Times New Roman,> <:s><:S+-2><:#426,9360><:f240,2Times New Roman,> <:s><:S+-2><:#426,9360><:f240,2Times New Roman,> <:s><:S+-2><:#426,9360> <:S+-2><:f320,2Times New Roman,><+!>V.2. A List of Working Pseudopotential<-!><:f> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#1278,9360><:f240,2Times New Roman,>The following is a compilation of 40 to 50 reasonable pseudopotentials<:f><:f240,2Times New Roman,> that have been generated by me using the methods described in Chapter II, III and IV. Generating parameters, figures for <+">V<-"><+"><+'>l<-'><-">(<+">r<-">) and logarithmic derivatives are presented for each pseudopotential<:f><:f240,2Times New Roman,>.<:f> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#1704,9360><:f240,2Times New Roman,>Most of the pseudopotentials have been generated with suitability for general purpose use in mind. However some have been generated for specific purposes requireing special values of the parameters, e.g. an especially soft pseudopot ental for a calculation with a very large basis set, a particular rc in a material with unusually small interatomic spacing.<:f> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#2982,9360><:f240,2Times New Roman,>All the pseudopotentials have of course been tested as regards comparing their logarithmic derivatives against the all-electron calculations. (For those relativitstic ones we compare the logarithmic derivatives of KB and non-KB pseu dopotentials). <:f><:f240,2Times New Roman,>Most have also been tested by calculations on a simple solid or molecules, including always the lattice constant and sometimes bulk modulus, as indicated briefly below. <:f240,2Times New Roman,0,0,0>The solid state test has been carried out either by myself, or otherwise by the named collaborator.<:f240,2Times New Roman,> Theough out this chapter, atomic unit (a.u.), i.e. Bohr radius, has been used as the unit for <+">r<-"><+'>c<-'>. Lattice parameters are in Angstron in all tests. <:S+-2><:#426,9360><:f240,2Times New Roman,> <:#284,9360><:f240,2Times New Roman,> <:#284,9360><:f240,2Times New Roman,> <:S+-2><:#498,9360><-"><+!><:f280,2Times New Roman,> <:S+-2><:#498,9360><+!><:f280,2Times New Roman,> <:S+-2><:f280,2Times New Roman,><+!>Ag005<-!><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Electronic configuration: <:S+-2><:#426,9360>for all <+">s<-">, <+">p<-">, <+">d<-"> : 4<+">d<+&> <-&><-"><+&>9.00<-&> 5<:f240,2Times New Roman,0,0,0><+">s<+&> <-&><:f240,2Times New Roman,0,0,0><-"><+&>0.75<-&><:f> 5<:f240,2Times New Roman,0,0,0><+">p<+&> <-&><:f240,2Times New Roman,0,0,0><-"><+&>0.25<-&><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">)<:f> =<:f240,2Times New Roman,0,0,0><+"> r<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>(<:f240,2Times New Roman,0,0,0><+">p<-"><:f>) = 2.5 a.u. (Bohr radius), <:f240,2Times New Roman,0,0,0><+">r<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>(<:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = 2.7 a.u. <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local potential: <:f240,2Times New Roman,0,0,0><+">s<-"><:f> <:S+-2><:#426,9360> <:S+-2><:#852,9360>The <:f240,2Times New Roman,0,0,0><+">s<-"><:f> pseudowavefunction use only two sphereical Bessel functions to expand, the third term was set identical to the second one. <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f>) = 1.00 *<:f240,2Times New Roman,0,0,0><+">q<:f240,2Times New Roman,0,0,0><-"><+'>2<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f>), <:f240,2Times New Roman,0,0,0><+">Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>(<:f240,2Times New Roman,0,0,0><+">p<-"><:f>) = 1.016*<:f240,2Times New Roman,0,0,0><+">q<:f240,2Times New Roman,0,0,0><-"><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">p<-"> <:f>), <:f240,2Times New Roman,0,0,0><+">Q<-"><:f><:f240,2Times New Roman,0,0,0><+'>c<-'><:f>(<+">d<-">) = 1.17*<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">d<-"><:f>) <:S+-2><:#426,9360> <:S+-2><:#426,9360>Tests : <:S+-1><:#284,9360><:f240,2Times New Roman,> <:S+-1><:#240,9360><:f200,2Courier,>Ag005 (smearing 1eV) (start from 4eV smearing) <:S+-1><:#240,9360><:f200,2Courier,> <:S+-1><:#236,9360><:f200,,>Grid 18x18x18 <:S+-1><:#236,9360><:f200,,> <:S+-1><:#236,9360><:f200,,>E_cut = 495 eV (450 plane waves) <:S+-1><:#240,9360><:f200,,> <:f200,2Courier,> <:S+-1><:f240,2Times New Roman,>====================================================<:f> <:f200,2Courier,> <:f200,2Symbol,0,0,0>D<:f200,2Courier,>a/a<+'>0<-'> E_tot stress_xx <:f><:f200,2Courier,> stress_yy <:f><:f200,2Courier,> stress_zz<:f> <:f200,2Courier,>------------------------------------------------------------<:f> <:S+-1><:#240,9360><:f200,2Courier,> -2% -930.4014202 -0.013532 -0.017884 -0.015376 <:S+-1><:#240,9360><:f200,2Courier,> -1% -930.4102006 0.008468 0.009065 0.009078 <:S+-1><:#240,9360><:f200,2Courier,> 0% -930.3805164 0.034386 0.029028 0.029774 <:S+-1><:#240,9360><:f200,2Courier,> 1% -930.3781922 0.046174 0.046512 0.047885 <:S+-1><:#240,9360><:f200,2Courier,> 2% -930.3513368 0.061996 0.061053 0.063311<:f> <:S+-1> <:f240,2Times New Roman,>====================================================<:f> <:S+-1><:#284,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:f240,2Times New Roman,> <:S+-2><:#498,9360><:f280,2Times New Roman,><+!>Al013<-!><:f> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360>A kinetic energy optimized <+">Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>-tuned Aluminum pseudopotential: Al013 <:S+-2><:#426,9360> <:S+-2><:#426,9360>Electronic configuration for s and p potential : 3<+">s<-"><+&>2.00<-&> 3<+">p<-"><+&>1.00<-&> <:S+-2><:#426,9360> <:S+-2><:#426,9360>No <+">d<-"> potential <:S+-2><:#426,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,0,0,0><+">r<-"><:f><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f>) =<:f240,2Times New Roman,0,0,0><+"> r<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>(<:f240,2Times New Roman,0,0,0><+">p<-"><:f>) = 2.4 Bohr <:S+-2><:#426,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,0,0,0><+">Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f>)=1.10, <:f240,2Times New Roman,0,0,0><+">Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">p<-"><:f>)=1.00 <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local potential is <+">p<-"> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,>Tests : See Chapter IV. <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#498,9360><:f280,2Times New Roman,0,0,0><+!>Al013a<-!><:f> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360>A kinetic energy optimized <:f240,2Times New Roman,0,0,0><+">Q<-"><:f><+'>c<-'>-tuned Aluminum pseudopotential: Al013a <:S+-2><:#426,9360> <:S+-2><:#426,9360>Gnerated with effect of using <+">p<-">-potential to immitate <:f240,2Times New Roman,0,0,0><+">d<-"><:f>-potential. <:S+-2><:#426,9360>(i.e. the idea of Projector Reduction technique) <:S+-2><:#426,9360> <:S+-2><:#426,9360>Configuration for s and p potential : 3<:f240,2Times New Roman,0,0,0><+">s<-"><:f><+&>2.00<-&> 3<:f240,2Times New Roman,0,0,0><+">p<-"><:f><+&>1<-&><+&>.00<-&> <:S+-2><:#426,9360> <:S+-2><:#426,9360>No <+">d<-"> potential <:S+-2><:#426,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,0,0,0><+">r<-"><:f><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f>) =<:f240,2Times New Roman,0,0,0><+"> r<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>(<:f240,2Times New Roman,0,0,0><+">p<-"><:f>) = 2.4 Bohr <:S+-2><:#426,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,0,0,0><+">Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f>) = 1.10, <:f240,2Times New Roman,0,0,0><+">Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">p<-"><:f>) = 1.10 <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local potential is <:f240,2Times New Roman,0,0,0><+">p<-"><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Tests : See Section IV.3 of Chapter IV <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>As000<-!><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Electronic configurations : <:S+-2><:#426,9360>for <+">s<-"> and <:f240,2Times New Roman,0,0,0><+">p<-"><:f> : 4<:f240,2Times New Roman,0,0,0><+">s<-"><:f><+&> 2.00<-&> 4<:f240,2Times New Roman,0,0,0><+">p<:f240,2Times New Roman,0,0,0><-"><+&> 3.00<-&><:f> <:S+-2><:#426,9360>for <:f240,2Times New Roman,0,0,0><+">d<-"><:f> : 4<:f240,2Times New Roman,0,0,0><+">s<:f240,2Times New Roman,0,0,0><-"><+&> 1.00<-&><:f> 4p 1.75 4<:f240,2Times New Roman,0,0,0><+">d<:f240,2Times New Roman,0,0,0><-"><+&> 0.25<-&><:f> <:S+-2><:#426,9360> <:S+-2><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = 2.0 a.u. <:S+-2><:#426,9360> <:S+-2><-"><-'><-"><-'><-"><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> = (0.70, 0.90, 0.95<:f><:f240,2Times New Roman,0,0,0>)<:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local : <+">p<-"> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:f240,2Times New Roman,> <:S+-2><:#498,9360><:f280,2Times New Roman,0,0,0><+!>Au001<-!><:f> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360>Atomic electronic configuration : <:S+-2><:#426,9360><[>core = Xe + 4<:f240,2Times New Roman,0,0,0><+">f <-"><:f><+&>14<-&>] 5<+">d<-"><+&>9.00<-&> 6<:f240,2Times New Roman,0,0,0><+">s<-"><:f><+&>0.75<-&> 6<:f240,2Times New Roman,0,0,0><+">p<-"><:f><+&>0.25<-&> <:S+-2><:#426,9360>for all <:f240,2Times New Roman,0,0,0><+">s<-"><:f>,<:f240,2Times New Roman,0,0,0><+"> p<-"><:f> and <:f240,2Times New Roman,0,0,0><+">d<-"><:f> components (note that f electrons are frozen into the pseudo-core) <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = (2.5, 2.5, 2.8) a.u. <:S+-2><:#426,9360> <:S+-2><:#426,9360>The <+">s<-"> and <+">p<-"> waves only use two Sphereical Bessel function terms, <:f240,2Times New Roman,0,0,0><+">d<-"><:f> uses three. <:S+-2><:#426,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>2<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f>) = 1.00, <:f240,2Times New Roman,0,0,0><+">Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>2<-'><:f>(<:f240,2Times New Roman,0,0,0><+">p<-"><:f>) = 1.00, <+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = 1.16 <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local potential is <+">s<-"> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#498,9360><:f280,2Times New Roman,0,0,0><+!>B001<-!><:f> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360>Electronic configurations : <:S+-2><:#426,9360>For <+">s<-"> and <:f240,2Times New Roman,0,0,0><+">p<-"><:f> : 2<:f240,2Times New Roman,0,0,0><+">s<-"><:f><+&> 2.00<-&> 2<:f240,2Times New Roman,0,0,0><+">p<:f240,2Times New Roman,0,0,0><-"><+&> 1.00 <-&><:f> <:S+-2><:#426,9360>For <:f240,2Times New Roman,0,0,0><+">d<-"><:f> : 2<:f240,2Times New Roman,0,0,0><+">s<:f240,2Times New Roman,0,0,0><-"><+&> 1.00<-&><:f> 3<:f240,2Times New Roman,0,0,0><+">d<:f240,2Times New Roman,0,0,0><-"><+&> 0.20<-&><:f> (from BHS) <:S+-2><:#426,9360><+"> <:S+-2><:#426,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = 1.4 a.u. <:S+-2><:#426,9360><-"><+"><:f240,2Times New Roman,0,0,0> <:S+-2><:#426,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> = (0.80, 0.80, 1 .00<:f><:f240,2Times New Roman,0,0,0>)<:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local potential : <+">p<-"> <:S+-2><:#426,9360> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Tests : <:S+-1><:#202,9360><:f200,QCourier,> <:S+-1><:#202,9360><:f200,QCourier,>BCl3 molecule in a 10 Angs cubic box : (use B001 with Cl000) <:S+-1><:#202,9360><:f200,QCourier,> <:S+-1><:#202,9360><:f200,QCourier,>Grids : 64x64x64 <:S+-1><:#202,9360><:f200,QCourier,> <:S+-1><:#202,9360><:f200,QCourier,>E_cut = 300 eV <:S+-1><:f200,QCourier,> <:S+-1><:#202,9360><:f200,QCourier,> TOTAL ENERGY IS -1309.4623151 <:S+-1><:#240,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:S+-1><:#202,9360><:f200,QCourier,> NSP ATOM a1 a2 a3 Fx Fy Fz <:S+-1><:#202,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:S+-1><:#202,9360><:f200,QCourier,> 1 1 0.000000 0.000000 0.000000 -0.002578 0.000980 -0.001276 <:S+-1><:#202,9360><:f200,QCourier,> 2 1 0.173099 1.000000 0.999987 -0.061288 0.000340 -0.000196 <:S+-1><:#202,9360><:f200,QCourier,> 2 2 0.913453 0.149946 0.999984 0.033098 -0.055030 -0.000405 <:S+-1><:#202,9360><:f200,QCourier,> 2 3 0.913472 0.850050 0.999992 0.032416 0.053032 0.000007 <:S+-1><:f200,QCourier,> -------------------------------------------------------------------------<:f> <:S+-1><:#202,9360><:f200,QCourier,> <:S+-1><:#202,9360><:f200,QCourier,>=<;> B-Cl bond length 1.09% smaller than expt. value (1.75 Angs) <:S+-1><:#202,9360><:f200,QCourier,> <:S+-1><:f200,QCourier,> <:S+-1><:#202,9360><:f200,QCourier,>E_cut = 350 eV <:S+-1><:f200,QCourier,> <:S+-1><:#202,9360><:f200,QCourier,> TOTAL ENERGY IS -1309.6483414 <:S+-1><:#202,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:S+-1><:#202,9360><:f200,QCourier,> NSP ATOM a1 a2 a3 Fx Fy Fz <:S+-1><:#202,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:S+-1><:#202,9360><:f200,QCourier,> 1 1 0.000000 0.000000 0.000000 0.002381 0.000014 -0.000915 <:S+-1><:#202,9360><:f200,QCourier,> 2 1 0.172792 0.000002 0.999988 -0.010656 0.000304 0.000275 <:S+-1><:#202,9360><:f200,QCourier,> 2 2 0.913596 0.149672 0.999984 0.003976 -0.010556 0.000255 <:S+-1><:#202,9360><:f200,QCourier,> 2 3 0.913614 0.850319 0.999992 0.003575 0.010135 0.000290 <:S+-1><:#202,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:S+-1><:#202,9360><:f200,QCourier,> <:S+-1><:#240,9360><:f200,QCourier,>=<;> B-Cl bond length about 1.26% smaller than expt. value<:f> <:S+-1><:#284,9360> <:S+-1><:#284,9360> <:S+-1><:#284,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,>Tests (2) : (By Dr. M. Fearm at Material Modeling Lab, Oxford) <:S+-2><:#303,9360><:f200,QCourier,> <:#240,9360><:f200,QCourier,>The E-V calculations for BP using B001 and the P001<:f><:f200,QCourier,>. <:f200,QCourier,>Converged at E_cut above 300-400 eV. The lattice constant <:f200,QCourier,>comes out around 1% too small, which is quite good. <:f200,QCourier,> <:#202,9360><:f200,QCourier,> 32 k-pt calculations. q=4 from Monk-Pack scheme. <:#202,9360><:f200,QCourier,> <:#202,9360><:f200,QCourier,> a(expt) = 4.538A <:#202,9360><:f200,QCourier,> <:#202,9360><:f200,QCourier,>=================================================== <:#240,9360><:f200,QCourier,> a E_cut (300eV) E_cut (400eV) E_cut (600eV) <:S+-2><:#303,9360><:f200,QCourier,>---------------------------------------------------<:f> <:S+-1><:#240,9360><:f200,QCourier,>4.44 -258.91100 -259.15662 -259.19222 <:S+-1><:#240,9360><:f200,QCourier,>4.46 -258.92121 -259.16461 -259.19998 <:#202,9360><:f200,QCourier,>4.48 -258.92262 -259.16841 * -259.20304 * <:f200,QCourier,>4.50 -258.92658 * -259.16813 -259.20137 <:#240,9360><:f200,QCourier,>4.52 -258.92260 -259.16340 -259.19592 <:#202,9360><:f200,QCourier,>4.538 -258.91788 -259.15530 -259.18748 <:#202,9360><:f200,QCourier,>4.56 -258.90613 -259.14137 -259.17272 <:#240,9360><:f,QCourier,>=========================================== <:S+-2><:f200,2Courier,>* indicates energy minimum<:f> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>B001a<-!><:f> <:S+-2><:f240,2Times New Roman,>Same as B001, but with <+">d<-"> projector reduced. <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>B002<-!><:f> <:#284,9360> <:S+-2><:#426,9360>A Boron pseudopotential with a smaller <+">r<-"><+'>c<-'> for checking the B in bulk Si system. <:S+-2><:#426,9360> <:S+-2><:#426,9360>Electronic configurations : <:S+-2><:#426,9360>for <+">s<-"> and <:f240,2Times New Roman,0,0,0><+">p<-"><:f> : 2<:f240,2Times New Roman,0,0,0><+">s<-"><:f><+&> 2.00<-&> 2<:f240,2Times New Roman,0,0,0><+">p<:f240,2Times New Roman,0,0,0><-"><+&> 1.00<-&><:f> <:S+-2><:#426,9360>for <:f240,2Times New Roman,0,0,0><+">d<-"><:f> : 2<:f240,2Times New Roman,0,0,0><+">s<:f240,2Times New Roman,0,0,0><-"><+&> 1.00<-&><:f> 3<:f240,2Times New Roman,0,0,0><+">d<:f240,2Times New Roman,0,0,0><-"><+&> 0.20<-&><:f> (from BHS) <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = 1.25 a.u. <:S+-2><:#426,9360><-"><+"><:f240,2Times New Roman,0,0,0> <:S+-2><:#426,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> = (0.80, 0.80, 1 .00<:f><:f240,2Times New Roman,0,0,0>)<:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local potential : <+">p<-"> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,>Tests : Tested by Dr. M. Fearn whcih give similar results as in the case when B001 is used. <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>Ba015Rg<-!><:f> <:S+-2><:#426,9360><+"> <:S+-2><:#426,9360><+">Q<-"><+'>c<-'>-tuned Optimised Ba Psuedopotential Ba015Rg (relativistic calculation) <:S+-2><:#426,9360>The <+">n <-">= 5 core shell has been treated as valence. <:S+-2><:#426,9360> <:S+-2><:#426,9360>Eletronic configuration : <:S+-2><:#426,9360>Reletivistic <:S+-2><:#426,9360>for all <+">s<-">, <+">p<-">, <+">d<-"> : 5<+">s<+&> <-&><-"><+&>2.00<-&> 5<:f240,2Times New Roman,0,0,0><+">p<+&> <-&><:f240,2Times New Roman,0,0,0><-"><+&>5.75<-&><:f> 5<:f240,2Times New Roman,0,0,0><+">d<+&> <-&><:f240,2Times New Roman,0,0,0><-"><+&>0.25<-&><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = 2.7 a.u. <:S+-2><:#426,9360> <:S+-2><:#426,9360><-"><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> = (0.40, 0.8 0, 0.50<:f><:f240,2Times New Roman,0,0,0>)<:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local : <+">p<-"> <:S+-2><:#426,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:f240,2Times New Roman,>Tests :<:f> <:S+-2><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,>Test (1) <:S+-2><:#426,9360><:f240,2Times New Roman,>A quick BaO crystal test at <+">E<-"><+'>cut<-'> = 500eV (2 k-points) <:S+-1><:f240,2Times New Roman,>=======================================================<:f> <:S+-1><:#266,9360><:f200,2Courier,> <:f200,2Symbol,0,0,0>D<:f200,2Courier,>a/a<+'>0<-'> E_tot stress_xx <:f><:f200,2Courier,> stress_yy <:f><:f200,2Courier,> stress_zz<:f> <:S+-1><:f200,2Courier,>--------------------------------------------------------------<:f> <:S+-1> 0% -4535.5149685<:f240,2Times New Roman,> <:f> 0.030057 0.030044 0.030058 <:S+-1><:f240,2Times New Roman,>=======================================================<:f> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,>Test (2) <:S+-2><:#426,9360><:f240,2Times New Roman,>Ba015Rg has been used in the calculation of small molecule halides MX<+'>2<-'> <[>Ref.M.1] <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>Be000<-!><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Electronic configurations : <:S+-2><:#426,9360>for <+">s<-"><-"> : 2<:f240,2Times New Roman,0,0,0><+">s<-"><:f><+&> 2.00<-&><-&> <:S+-2><:#426,9360>for <:f240,2Times New Roman,0,0,0><+">p<-"> and <+">d<-"><:f> : 2<:f240,2Times New Roman,0,0,0><+">s<:f240,2Times New Roman,0,0,0><-"><+&> 0.00<-&><:f> 2<:f240,2Times New Roman,0,0,0><+">p<:f240,2Times New Roman,0,0,0><-"><+&> 0.25<-&><:f> 3<:f240,2Times New Roman,0,0,0> <+">d<:f240,2Times New Roman,0,0,0><-"><+&> 0.25<-&><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = 1.4 a.u. <:S+-2><:#426,9360> <:S+-2><:#426,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> = (1.00, 1.00, 1 .00<:f><:f240,2Times New Roman,0,0,0>)<:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local : <+">s<-"> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Note: <:S+-2><:#852,9360>Be000 might work just with <+">s<-">-potential, so in this Be000 the <:f240,2Times New Roman,0,0,0><+">s<-"><:f>-potential has been chosen as local. If <:f240,2Times New Roman,0,0,0><+">p<-"><:f> and <:f240,2Times New Roman,0,0,0><+">d <-"><:f>parts are not needed it can be swiched off. <:#284,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>Br000<-!><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Electronic configuration: <:S+-2><:#426,9360>for<:f240,2Times New Roman,0,0,0><+"> s<-"><:f> and <+">p<-"> : 4<:f240,2Times New Roman,0,0,0><+">s<-"><:f><+&> 2.00<-&> 4<:f240,2Times New Roman,0,0,0><+">p<-"><:f><:f240,2Times New Roman,0,0,0><+&> 5.0<:f240,2Times New Roman,0,0,0><-&><+&>0<-&><:f> <:S+-2><:#426,9360>for <:f240,2Times New Roman,0,0,0><+">d<-"><:f> : 4<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0><+&> 1.00<-&><:f> 4<:f240,2Times New Roman,0,0,0><+">p<-"><:f><:f240,2Times New Roman,0,0,0><+&> 3.75<-&><:f> 4<:f240,2Times New Roman,0,0,0> <+">d<-"><:f><:f240,2Times New Roman,0,0,0><+&> 0.25<-&><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = 1.4 a.u. <:S+-2><:#426,9360> <:S+-2><:#426,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> = (1.00, 1.00, 0 .90<:f><:f240,2Times New Roman,0,0,0>)<:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local : Mixed (<+">s<-">, <+">p<-">, <+">d<-">) = (0.0, 0.7, 0.3) <:S+-2><:#426,9360> <:S+-2><:#852,9360>Projector Reduced for both <+">p<-"> and <+">d<-"> non-local parts. (Which means, <+">s<-"> is the only non-local part, the local potential takes care of both <+">p<-"> and <:f240,2Times New Roman,0,0,0><+">d<-"><:f>.) <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>C009<-!><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Electronic configuration: <:S+-2><:#426,9360><+">s<-"> and <+">p<-"> components: 2<+">s<-"><+&> 2.0<-&> 2<:f240,2Times New Roman,0,0,0><+">p<:f240,2Times New Roman,0,0,0><-"><+&> 2.0<-&><:f> <:S+-2><-">for <:f240,2Times New Roman,0,0,0><+">d<-"><:f> : 2<:f240,2Times New Roman,0,0,0><+">s<:f240,2Times New Roman,0,0,0><-"><+&> 0.75<-&><:f> 2<:f240,2Times New Roman,0,0,0><+">p<:f240,2Times New Roman,0,0,0><-"><+&> 1.00<-&><:f> 3<:f240,2Times New Roman,0,0,0> <+">d<:f240,2Times New Roman,0,0,0><-"><+&> 0.25<-&><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = (1.0, 1.4, 1.4) a.u. <:S+-2><:#426,9360> <:S+-2><+">Q<-"><+'>c<-'>(<+">s<-">,<:f240,2Times New Roman,0,0,0><+">p<-"><:f>,<:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = <:f240,2Times New Roman,0,0,0><+">q<:f240,2Times New Roman,0,0,0><-"><+'>3<-'>(<+">s<-">,<:f240,2Times New Roman,0,0,0><+">p<-"><:f240,2Times New Roman,0,0,0>,<+">d<-">)<:f> + (1/8)*<+">q<:f240,2Times New Roman,0,0,0><-"><+'>1<-'><:f>(<:f240,2Times New Roman,0,0,0> <+">s<-"><:f>,<:f240,2Times New Roman,0,0,0><+">p<-"><:f>,<:f240,2Times New Roman,0,0,0><+">d<-"><:f>) <:S+-2><:#426,9360> <:S+-2><:#426,9360>Choice of local component : Minimum and no-crossing <:#284,9360> <:#284,9360> <:S+-2><:#426,9360>Some informations on C009 (from the old info file of CASTEP data directory): <:S+-2><:#426,9360> <:S+-2><:#426,9360> Purpose: <:S+-2><:#1704,9360>This Carbon potential was generated to describe organic molecules interact with surface, in which the C-C single, double and triple bonds of the molecules should be reasonably described without pre-asummption of the direction of charge transfer between mole cules and surface. A highly transferable potential is required, so this is a tough test for any optimised potential. <:S+-2><:#426,9360> <:S+-2><:#426,9360> Method: <:S+-2><:#2982,9360>We tackle this problem by using a <+">r<-"><+'>c<-'> slightly smaller than the covalent radius of Carbon found from periodic table. 3-term scheme is used to make it as soft as possible. At <+">r<-"><+'>c<-'> = 1.4 a.u., the kinetic energy filter <+">Q<-"><+'>c<-'> is chosen to be <+">q<-"><+'>3<-'>+(0.125)*<+">q<-"><+'>1<-'> to allow enough high wave-number components of pseudo wave function to be inside the region of <+">r<-"><+'>c<-'>. By doing this we managed to remove the potential energy barrier at <+">r<-"><+'>c<-'> which was the result of the optimization under norm-conservation but without the constraint of the wave function second derivative continuation. <:S+-2><:#426,9360> <:S+-2><:#426,9360> <+">d<-">-component: <:S+-2><:#1278,9360>At the time C009 was generated we did not have any better method to decide whether to use <:f240,2Times New Roman,0,0,0><+">d<-"><:f>-component and how it should be generated, therefore we follow many people using the excitation configuration suggested in BHS paper. <:S+-2><:#426,9360> <:S+-2><:#426,9360> The <+">r<-"><+'>c<-'> of <:f240,2Times New Roman,0,0,0><+">s<-"><:f>-component: <:S+-2><:#2130,9360>The reason we use <+">r<-"><+'>c<-'>(s) = 1.0 a.u. instead of 1.4 is that the scattering property (logarithmic derivative plot) of <:f240,2Times New Roman,0,0,0><+">s<-"><:f> potential looks not as good as those of the <:f240,2Times New Roman,0,0,0><+">p<-"><:f> and <:f240,2Times New Roman,0,0,0><+">d<-"><:f> potentials. However, we have not tested the <+">r<-"><+'>c<-'>(s) = 1.4 a.u. case, maybe that <+">r<-"><+'>c<-'> is already sufficient for most applications. (In many cases, it is more difficult for <:f240,2Times New Roman,0,0,0><+">s<-"><:f> potential than for <:f240,2Times New Roman,0,0,0><+">p<-"><:f> or <:f240,2Times New Roman,0,0,0><+">d<-"><:f> to reach the same degree of agreement to the all-electron logarithmic derivatives.) <:S+-2><:#426,9360> <:S+-2><:#426,9360> Transferability: <:S+-2><:#1704,9360>An interesting feature worth mentioning for this C009 is that we did generate a similar one with 2<:f240,2Times New Roman,0,0,0><+">s<-"><:f><+&> 2.0<-&> 2<:f240,2Times New Roman,0,0,0><+">p<:f240,2Times New Roman,0,0,0><-"><+&> 1.0<-&><:f> (ie, C<+&>+<-&>) configuration. We found that such C<+&>+<-&> potential is almost identical (indistiguishable from graphics output) to C009, which give us some confidence on this C009 in ionized environment. <:S+-2><:#426,9360> <:S+-2><:#426,9360> Some tests: <:#284,9360> <:#284,9360> test 1: <:#240,9360><:f200,QCourier,> <:#240,9360><:f200,QCourier,>Convergence test of C009: (diamond structure 2 atom unit cell) <:f200,QCourier,> <:#240,9360><:f200,QCourier,>With Grid 36x36x36 and 1 k-point (gamma point) (unit:eV) <:#240,9360><:f200,QCourier,>===================================================================== <:#258,9360><:f200,QCourier,>E<+'>cut<-'> E<:f200,QCourier,0,0,0><+'>tot<-'><:f200,QCourier,> (C009) E<:f200,QCourier,0,0,0><+'>tot<-'><:f200,QCourier,> (C011) E<+'>tot<-'> (c501) <:#240,9360><:f200,QCourier,>--------------------------------------------------------------------- <:#202,9360><:f200,QCourier,>200 -259.4946695 -262.7598104 -259.4937132 <:#202,9360><:f200,QCourier,>300 -275.0913281 -277.7028793 -274.0124997 <:#240,9360><:f200,QCourier,>400 -277.9823971 -280.3250624 -276.8749429 <:#240,9360><:f200,QCourier,>500 -280.7073211 -282.8892206 -280.3055508 <:f200,QCourier,>600 -281.3373075 -283.4969745 -281.2953102 <:#240,9360><:f200,QCourier,>700 -281.5868402 -283.7268133 -281.8431799 <:#202,9360><:f200,QCourier,>800 -281.5874702 -283.7287377 -281.8508776 <:#240,9360><:f200,QCourier,>900 -281.5913412 -283.7364188 -281.8767534 <:#240,9360><:f200,QCourier,>===================================================================== <:#240,9360><:f200,QCourier,> <:#258,9360><:f200,QCourier,>( C011 is the same as C009 except <+">r<-"><+'>c<-'>(s) = 1.5 a.u. ) <:S+-2><:#303,9360><:f200,QCourier,>( c501 is a Troulier & Martins potential generated by Dr Lin, with <:#258,9360><:f200,QCourier,> reference configuration 2s 2.0 2p 2.0 3d 0.0, <:f><+"><:f200,QCourier,>r<-"><+'>c<-'><:f><:f200,QCourier,>(s,p,d) = 1.45, <:#240,9360><:f200,QCourier,> and d component is chosen as local.) <:#240,9360><:f200,QCourier,> <:#240,9360><:f200,QCourier,>(unit:eV) <:#240,9360><:f200,QCourier,>with Grid 20x20x20 and 4 k-points (gamma point of 8 atom cell) <:#240,9360><:f200,QCourier,>================================================= <:#258,9360><:f200,QCourier,>E<+'>cut<-'> E<+'>tot<-'> (C009) E<+'>tot<-'> (C011) <:#240,9360><:f200,QCourier,>------------------------------------------------- <:#202,9360><:f200,QCourier,>200 -289.6219489 -293.8776430 <:#202,9360><:f200,QCourier,>300 -301.4012288 -303.8535788 <:#202,9360><:f200,QCourier,>400 -304.7355822 -306.4620305 <:#202,9360><:f200,QCourier,>500 -306.5260928 -307.8590246 <:#202,9360><:f200,QCourier,>600 -306.9122977 -308.4647471 <:#240,9360><:f200,QCourier,>700 -307.0267655 -308.5219363 <:#202,9360><:f200,QCourier,>800 -307.0331341 -308.5328968 <:#202,9360><:f200,QCourier,>900 -307.0346273 -308.5335537 <:#240,9360><:f200,QCourier,>================================================= <:#202,9360><:f200,QCourier,><[> Note : The strange 800 eV to 900 eV jump in 1 k-point tests disappear <:#202,9360><:f200,QCourier,> when one use 4 k-points. ] <:S+-2><:#303,9360><:f200,QCourier,> <:S+-2><:#360,9360><:f200,QCourier,> <:S+-2><:#426,9360><:f240,2Times New Roman,> Test 2:<:f> <:#240,9360><:f200,QCourier,> <:#258,9360><:f200,QCourier,>700 eV, one k point (gamma point) relaxed C<+'>2<-'> dimer in a 7 Ang cubic box <:#202,9360><:f200,QCourier,> <:#202,9360><:f200,QCourier,> TOTAL ENERGY IS -300.3882883 <:#202,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:#202,9360><:f200,QCourier,> NSP ATOM a1 a2 a3 Fx Fy Fz <:#202,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:#202,9360><:f200,QCourier,> 1 1 .500000 .500000 .500000 -.005722 -.005608 -.005761 <:#202,9360><:f200,QCourier,> 1 2 .602579 .602531 .602559 .005989 .005785 .005418 <:#202,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:#202,9360><:f200,QCourier,> <:#202,9360><:f200,QCourier,>=<;> C-C distance = 1.243429482708 Angstrong <:#202,9360><:f200,QCourier,> <:#202,9360><:f200,QCourier,> <:#240,9360><:f200,QCourier,> <:#202,9360><:f200,QCourier,> <:#258,9360><:f200,QCourier,>700 eV, 4 k points ( k=0.25 ) relaxed C<+'>2<-'> dimer in a 7 Ang cubic box <:#202,9360><:f200,QCourier,> <:#202,9360><:f200,QCourier,> TOTAL ENERGY IS -300.4095048 <:#202,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:S+-2><:#303,9360><:f200,QCourier,> NSP ATOM a1 a2 a3 Fx Fy Fz <:#202,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:#240,9360><:f200,QCourier,> 1 1 .500000 .500000 .500000 .015179 .019426 .015562 <:#240,9360><:f200,QCourier,> 1 2 .602687 .602827 .602625 -.022316 -.028882 -.011843 <:#202,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:#202,9360><:f200,QCourier,> <:f200,QCourier,>=<;> C-C distance = 1.245329363513 Angstrong <:#240,9360><:f200,QCourier,> <:#240,9360><:f200,QCourier,> <:#240,9360><:f200,QCourier,> <:#240,9360><:f200,QCourier,> <:#284,9360><:f240,2Times New Roman,> Test 3:<:f> <:#240,9360><:f200,QCourier,> <:#240,9360><:f200,QCourier,>Diamond structure, 2 atom primitive unit cell. <:#202,9360><:f200,QCourier,> <:#202,9360><:f200,QCourier,>Use 4 k-points which are equivalent to the gamma point of cubic 8 atom cell. <:#202,9360><:f200,QCourier,> <:f200,QCourier,>Plane wave cutoff energy is 700 eV.<:f> <:#240,9360><:f200,QCourier,> <:#240,9360><:f200,QCourier,> <:#202,9360><:f200,QCourier,>1. Ideal Structure (lattice parameter 3.57 Angs) <:f200,QCourier,> <:S+-1><:#240,9360><:f200,QCourier,> TOTAL ENERGY IS -308.5224139 <:S+-1><:#240,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:S+-1><:#240,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:S+-1><:#240,9360><:f200,QCourier,> SIGTO .010419 .010450 .010905 -.000067 -.000062 .000044 <:S+-1><:#240,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:S+-1><:#240,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:S+-1><:#240,9360><:f200,QCourier,> NSP ATOM a1 a2 a3 Fx Fy Fz <:S+-1><:#240,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:S+-1><:#240,9360><:f200,QCourier,> 1 1 .000000 .000000 .000000 .004692 -.004394 -.001716 <:S+-1><:#240,9360><:f200,QCourier,> 1 2 .250000 .250000 .250000 .003574 -.004598 -.002641 <:S+-1><:#240,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:#202,9360><:f200,QCourier,> <:f200,QCourier,> <:#240,9360><:f200,QCourier,> <:#240,9360><:f200,QCourier,>2. Unit cell 0.3% smaller (lattice parameter 3.56 Angs) <:f200,QCourier,> <:#202,9360><:f200,QCourier,> TOTAL ENERGY IS -308.5221886 <:#240,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:#202,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:#202,9360><:f200,QCourier,> SIGTO -.014528 -.014734 -.014195 -.000099 -.000014 .000072 <:#202,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:#202,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:#202,9360><:f200,QCourier,> NSP ATOM a1 a2 a3 Fx Fy Fz <:#202,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:#202,9360><:f200,QCourier,> 1 1 .000000 .000000 .000000 .001175 -.005514 .001180 <:#240,9360><:f200,QCourier,> 1 2 .250000 .250000 .250000 .000398 -.004682 -.000157 <:#240,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:#240,9360><:f200,QCourier,> <:f200,QCourier,> <:#240,9360><:f200,QCourier,> <:#240,9360><:f200,QCourier,>3. Unit cell 0.3% larger (lattice parameter 3.58 Angs) <:f200,QCourier,> <:#202,9360><:f200,QCourier,> TOTAL ENERGY IS -308.5202617 <:#240,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:#240,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:#240,9360><:f200,QCourier,> SIGTO .034883 .034657 .035238 -.000097 -.000016 .000073 <:#240,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:#240,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:#240,9360><:f200,QCourier,> NSP ATOM a1 a2 a3 Fx Fy Fz <:#240,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:f200,QCourier,> 1 1 .000000 .000000 .000000 .001140 -.005841 .001095 <:#202,9360><:f200,QCourier,> 1 2 .250000 .250000 .250000 .000045 -.004850 -.000267 <:#202,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:#202,9360><:f200,QCourier,> <:#202,9360><:f200,QCourier,><[> Note : The stress changed its sign when lattice parameter went from +0.3% <:#202,9360><:f200,QCourier,> to -0.3% ] <:#202,9360><:f200,QCourier,> <:f240,2Times New Roman,> <:#284,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> Interpretation of the results of tests: <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,>1. Converge within 1 milli-Ryd (0.01 eV) at 700 eV, and 0.1 eV convergence at 600 eV. <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,>2. The calculated C<+'>2<-'> dimer bond length is 1.243 or 1.245 depends on the k-points chosen. <:S+-2><:#426,9360><:f240,2Times New Roman,> We have found that there are two experimntal values for the <:f><:f240,2Times New Roman,>interatomic distance<:f><:f240,2Times New Roman,> of C<:f240,2Times New Roman,0,0,0><+'>2<-'><:f240,2Times New Roman,> dimer, <:S+-2><:f240,2Times New Roman,> one <:f><:f240,2Times New Roman,>is 1.312 Angs. from <[>Ref.H.1]<:f><:f240,2Times New Roman,>, and the other being <:f><:f240,2Times New Roman,>1.243<:f><:f240,2Times New Roman,> from A. D. Becke, <:S+-2><:f240,2Times New Roman,> Phys. Rev. A <+!>33<-!>, 2786 (1986) <:f><:f240,2Times New Roman,>also sited in p.179, Table 8.2 of <[>Ref.G.1]. If <:f><:f240,2Times New Roman,>the later quote <:S+-2><:#426,9360><:f240,2Times New Roman,> is more reliable, then the calculated bond length is very good. <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,>3. Lattice parameter at 700 eV, agree with experiment within 0.6% (Expt <:f><:f240,2Times New Roman,> 3.57 <\E><:f><:f240,2Times New Roman,>). <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> Other sources of test : <:S+-2><:#852,9360><:f240,2Times New Roman,>Chirs Goringe and Dr. Adrian Sutton in Oxford have done extensive tests <:f><:f240,2Times New Roman,>on C009 for C<+'>2<-'>H<+'>2<-'>, C<+'>2<-'>H<+'>4<-'> and C<+'>2<-'>H<:f240,2Times New Roman,0,0,0><+'>6<-'><:f240,2Times New Roman,>.<:f> <:S+-2><:#426,9360>See also the CH<+'>3<-'>OH molecule tests listed in C021. <:S+-2><:#426,9360> <:S+-2><:#426,9360> <:S+-2><:#426,9360> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>C021<-!><:f> <:S+-2><:#426,9360>Projector Reduced <+">Q<-"><+'>c<-'>-tuned Optmisation Pseudopotential of Carbon. <:S+-2><:#426,9360> <:S+-2><:#426,9360>Electronic configuration <:S+-2><:#426,9360>for <:f240,2Times New Roman,0,0,0><+">s<-"><:f> and <:f240,2Times New Roman,0,0,0><+">p<-"><:f> : 2<:f240,2Times New Roman,0,0,0><+">s<-"><:f><+&> 2.00<-&> 2<:f240,2Times New Roman,0,0,0><+">p<:f240,2Times New Roman,0,0,0><-"><+&> 2.00<-&><:f> <:S+-2><:#426,9360>for <:f240,2Times New Roman,0,0,0><+">d<-"><:f> : 2<:f240,2Times New Roman,0,0,0><+">s<:f240,2Times New Roman,0,0,0><-"><+&> 0.75<-&><:f> 2<:f240,2Times New Roman,0,0,0><+">p<:f240,2Times New Roman,0,0,0><-"><+&> 1.00<-&><:f> 3<:f240,2Times New Roman,0,0,0> <+">d<:f240,2Times New Roman,0,0,0><-"><+&> 0.25<-&><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">r<-"><:f240,2Times New Roman,0,0,0><+'>c<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f>,<:f240,2Times New Roman,0,0,0><+"> p<-"><:f>,<:f240,2Times New Roman,0,0,0><+"> d<-"><:f>) = 1.4 (a.u.) <:S+-2><:#426,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,0,0,0><+">Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<:f240,2Times New Roman,0,0,0><+">q<:f240,2Times New Roman,0,0,0><-"><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f>,<:f240,2Times New Roman,0,0,0><+"> p<-"><:f>,<:f240,2Times New Roman,0,0,0> <+"> d<-"><:f>) = (0.80, 1.05, 1.0325) <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local mixing ratio (<:f240,2Times New Roman,0,0,0><+">s<-"><:f>,<:f240,2Times New Roman,0,0,0><+"> p<-"><:f>,<:f240,2Times New Roman,0,0,0><+"> d<-"><:f>) = (0.0, 1.0, 0.0) <:S+-2><:#426,9360>(i,e. <:f240,2Times New Roman,0,0,0><+">V<:f240,2Times New Roman,0,0,0><+'>p<-'><-"><:f>(<:f240,2Times New Roman,0,0,0><+">r<-"><:f>) is actually local but <:f240,2Times New Roman,0,0,0><+">V<:f240,2Times New Roman,0,0,0><-"><+"><+'>d<-'><-"><:f>(<:f240,2Times New Roman,0,0,0><+">r<-"><:f>) is so similar to <:f240,2Times New Roman,0,0,0><+">V<:f240,2Times New Roman,0,0,0><+'>p<-'><-"><:f>(<:f240,2Times New Roman,0,0,0><+">r<-"><:f>) such that this really doesn't matter !) <:S+-2><:#426,9360> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Application: <:S+-2><:#426,9360> <:S+-2><:#852,9360>For organic molecule, ploymer, etc. Need 600 or 650 eV to converge the structure. For large systems. <:S+-2><:#426,9360> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Comments: <:S+-2><:#426,9360> <:S+-2><:#2130,9360>This C021 pseudopotential has the local part of potential reproduces almost exactly both <:f240,2Times New Roman,0,0,0><+">p<-"><:f> and <:f240,2Times New Roman,0,0,0><+">d<-"><:f> scattering of those from a full projector one. This technique avoids the uncertainty of whether one should use <:f240,2Times New Roman,0,0,0><+">d<-"><:f>-potential for Carbon and also redcuce the ambiguity of choosing the <+">d<-">-potential. There is only one non-local projector in this <:f240,2Times New Roman,0,0,0><+">V<-"><:f><+'>ps<-'>, which is <:f240,2Times New Roman,0,0,0><+">s<-"><:f>-potential. The advantage of using C021 for a better computing efficiency is expected. <:S+-2><:#426,9360> <:S+-2><:#426,9360> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Tests: <:S+-2><:#426,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,>Test I (by Rajiv Shah)<:f> <:S+-2><:#360,9360><:f200,QCourier,> <:S+-2><:#360,9360><:f200,QCourier,>Equilibrium bond lengths, in <\E><:f><:f200,QCourier,>, for different <:S+-2><:#360,9360><:f200,QCourier,>pseudopotentials. 550eV cutoff. <:f200,QCourier,> <:#202,9360><:f200,QCourier,>============================================================= <:#240,9360><:f200,QCourier,> Full Redu <:#202,9360><:f200,QCourier,> proj Reduced projector proj Expt. <:#202,9360><:f200,QCourier,>============================================================= <:#202,9360><:f200,QCourier,> C009 ------------C021------------- C022 <:#202,9360><:f200,QCourier,> O027 O046 O049 O050 O051 O051 Expt. <:#202,9360><:f200,QCourier,>============================================================= <:#202,9360><:f200,QCourier,>C---H 1.097 1.095 1.095 1.094 1.096 1.097 1.094 <:#202,9360><:f200,QCourier,>C---O 1.423 1.453 1.460 1.455 1.460 1.457 1.437 <:#240,9360><:f200,QCourier,>O---H 0.972 0.979 0.980 0.978 0.979 0.978 0.978 <:#202,9360><:f200,QCourier,>============================================================= <:#240,9360><:f200,QCourier,> <:#240,9360><:f200,QCourier,> <:#202,9360><:f200,QCourier,> <:#240,9360><:f200,QCourier,> <:S+-2><:#426,9360><:f240,2Times New Roman,>Test II (by Matthew D. Segall)<:f> <:S+-2><:#360,9360><:f200,QCourier,> <:S+-2><:#360,9360><:f200,QCourier,>All simulations were run with a cut-off energy of 600ev, using GGAs <:S+-2><:#360,9360><:f200,QCourier,>for 10 iterations without relaxation followed by 20 iterations with <:S+-2><:#360,9360><:f200,QCourier,>relaxation. The h2001, C021 and n2001N1 pseaudopotentials were used. <:S+-2><:#360,9360><:f200,QCourier,>Cubic supercells were used and the side length was increased until <:S+-2><:#360,9360><:f200,QCourier,>the bond length of interest had converged. <:S+-2><:#360,9360><:f200,QCourier,> <:S+-2><:#360,9360><:f200,QCourier,>The results are as follows: <:#202,9360><:f200,QCourier,> <:#202,9360><:f200,QCourier,>Methylamine <:#202,9360><:f200,QCourier,>~~~~~~~~~~ <:#202,9360><:f200,QCourier,> H H <:#202,9360><:f200,QCourier,> | / <:#240,9360><:f200,QCourier,> H-C--N <:#202,9360><:f200,QCourier,> | \ <:#240,9360><:f200,QCourier,> H H <:#240,9360><:f200,QCourier,> <:#240,9360><:f200,QCourier,>Source C--N bond length <:#240,9360><:f200,QCourier,>Expt. 1.483 <:#202,9360><:f200,QCourier,>6A side 1.463 <:#202,9360><:f200,QCourier,>7A side 1.460 <:#202,9360><:f200,QCourier,>8A side 1.460 <:#202,9360><:f200,QCourier,> <:#202,9360><:f200,QCourier,>The calculated bond length was 1.55% too short. <:#202,9360><:f200,QCourier,> <:#202,9360><:f200,QCourier,>Ethane <:#202,9360><:f200,QCourier,>~~~~~ <:#240,9360><:f200,QCourier,> H H <:#202,9360><:f200,QCourier,> | | <:#202,9360><:f200,QCourier,> H-C--C-H <:#202,9360><:f200,QCourier,> | | <:#202,9360><:f200,QCourier,> H H <:#202,9360><:f200,QCourier,> <:#202,9360><:f200,QCourier,>Source C--C bond length <:#202,9360><:f200,QCourier,>Expt. 1.532 <:#202,9360><:f200,QCourier,>6A side 1.509 <:#240,9360><:f200,QCourier,>7A side 1.516 <:#240,9360><:f200,QCourier,>8A side 1.516 <:#202,9360><:f200,QCourier,> <:#202,9360><:f200,QCourier,>The calculated bond length was 1.04% too short.<:f> <:#202,9360><:f200,QCourier,> <:#240,9360><:f200,QCourier,> <:#202,9360><:f200,QCourier,> <:#202,9360><:f200,QCourier,> <:#284,9360><:f240,2Times New Roman,>Test III<:f> <:#240,9360><:f200,QCourier,> <:#202,9360><:f200,QCourier,>7 Angs. box, 1 k-point. 600 eV, 54x54x54 FFT grid <:#202,9360><:f200,QCourier,> <:#202,9360><:f200,QCourier,> <:#240,9360><:f200,QCourier,>(Using pseudopotentials C021, N010, h2001) LDA k-space <:#202,9360><:f200,QCourier,> <:#202,9360><:f200,QCourier,> TOTAL KINETIC ENERGY 377.0564616 <:#202,9360><:f200,QCourier,> LOCAL POTENTIAL ENERGY -590.1426327 <:#240,9360><:f200,QCourier,> NONLOCAL POTENTIAL ENERGY 55.7420618 <:#202,9360><:f200,QCourier,> HARTREE ENERGY CORRECTION -561.4103683 <:#240,9360><:f200,QCourier,> EX-CORR ENERGY CORRECTION 49.6492433 <:#202,9360><:f200,QCourier,> EWALD ENERGY 164.2169554 <:#202,9360><:f200,QCourier,> TOTAL ENERGY IS -504.6039709 <:#240,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:#202,9360><:f200,QCourier,> NSP ATOM a1 a2 a3 Fx Fy Fz <:#202,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:#240,9360><:f200,QCourier,> 1 1 0.989533 0.985081 0.924390 -0.015919 -0.010734 0.006742 <:#240,9360><:f200,QCourier,> 2 1 0.020078 0.032737 0.125474 0.015158 0.017455 -0.004553 <:#202,9360><:f200,QCourier,> 3 1 0.011097 0.177348 0.148314 0.019823 0.007451 -0.028711 <:#202,9360><:f200,QCourier,> 3 2 0.153005 0.989888 0.170329 0.006489 0.001885 0.005931 <:#240,9360><:f200,QCourier,> 3 3 0.100238 0.039158 0.823880 -0.010656 0.005027 -0.003085 <:#202,9360><:f200,QCourier,> 3 4 0.982468 0.828355 0.908003 0.002626 -0.002726 0.000070 <:#202,9360><:f200,QCourier,> 3 5 0.850438 0.042015 0.877170 -0.004533 -0.010354 0.021526 <:#240,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:#240,9360><:f200,QCourier,>-<;> 1.4595 Ang (-1.5%) <:#202,9360><:f200,QCourier,> <:#202,9360><:f200,QCourier,> <:#202,9360><:f200,QCourier,> <:#240,9360><:f200,QCourier,>(Using pseudopotentials C021, N010, h2001) GGA k-space <:#202,9360><:f200,QCourier,> <:#240,9360><:f200,QCourier,> TOTAL KINETIC ENERGY 383.5600152 <:#202,9360><:f200,QCourier,> LOCAL POTENTIAL ENERGY -596.8865826 <:#240,9360><:f200,QCourier,> NONLOCAL POTENTIAL ENERGY 55.5306252 <:#240,9360><:f200,QCourier,> HARTREE ENERGY CORRECTION -567.3534514 <:#240,9360><:f200,QCourier,> EX-CORR ENERGY CORRECTION 49.3671008 <:#240,9360><:f200,QCourier,> EWALD ENERGY 166.8291592 <:#202,9360><:f200,QCourier,> TOTAL ENERGY IS -508.6688256 <:#202,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:#202,9360><:f200,QCourier,> NSP ATOM a1 a2 a3 Fx Fy Fz <:#202,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:#202,9360><:f200,QCourier,> 1 1 0.989613 0.985125 0.923399 -0.019320 -0.018566 0.001300 <:#202,9360><:f200,QCourier,> 2 1 0.020626 0.032923 0.125226 0.018893 -0.002341 0.002824 <:#202,9360><:f200,QCourier,> 3 1 0.011006 0.176120 0.148505 0.018646 0.004903 -0.032083 <:#202,9360><:f200,QCourier,> 3 2 0.152230 0.990158 0.169784 0.004881 0.001932 0.007333 <:#202,9360><:f200,QCourier,> 3 3 0.099749 0.038900 0.824586 -0.007569 0.007232 -0.006358 <:#240,9360><:f200,QCourier,> 3 4 0.982791 0.829904 0.907572 0.002578 0.000627 -0.006353 <:#202,9360><:f200,QCourier,> 3 5 0.851994 0.042023 0.876893 -0.001223 -0.008178 0.023481 <:#202,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:#202,9360><:f200,QCourier,>-<;> C-N distance : 1.468 Angs (-0.9%) <:#202,9360><:f200,QCourier,> <:#202,9360><:f200,QCourier,> <:#202,9360><:f200,QCourier,> <:#240,9360><:f200,QCourier,>(Using pseudopotentials C021, N010, h2001) GGA r-space <:#202,9360><:f200,QCourier,> <:#240,9360><:f200,QCourier,> TOTAL KINETIC ENERGY 383.5608976 <:#202,9360><:f200,QCourier,> LOCAL POTENTIAL ENERGY -596.8881185 <:#202,9360><:f200,QCourier,> NONLOCAL POTENTIAL ENERGY 55.5304068 <:#202,9360><:f200,QCourier,> HARTREE ENERGY CORRECTION -567.3564348 <:#202,9360><:f200,QCourier,> EX-CORR ENERGY CORRECTION 49.3671624 <:#240,9360><:f200,QCourier,> EWALD ENERGY 166.8329500 <:#202,9360><:f200,QCourier,> TOTAL ENERGY IS -508.6688284 <:#202,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:#202,9360><:f200,QCourier,> NSP ATOM a1 a2 a3 Fx Fy Fz <:#202,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:#202,9360><:f200,QCourier,> 1 1 0.989614 0.985127 0.923403 -0.018928 -0.018398 0.001347 <:#202,9360><:f200,QCourier,> 2 1 0.020629 0.032924 0.125226 0.019222 -0.002243 0.002764 <:#202,9360><:f200,QCourier,> 3 1 0.011011 0.176123 0.148500 0.018666 0.004936 -0.031998 <:#202,9360><:f200,QCourier,> 3 2 0.152232 0.990160 0.169786 0.004700 0.001969 0.007202 <:#202,9360><:f200,QCourier,> 3 3 0.099747 0.038903 0.824587 -0.007697 0.007167 -0.006294 <:#240,9360><:f200,QCourier,> 3 4 0.982792 0.829905 0.907572 0.002562 0.000507 -0.006309 <:#202,9360><:f200,QCourier,> 3 5 0.851993 0.042024 0.876900 -0.001423 -0.008138 0.023363 <:#240,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:f200,QCourier,>-<;> C-N distance : 1.468 Angs (-0.9%)<:f> <:#280,9360><:f,QCourier,> <:#284,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>Ca005<-!><:f> <:S+-2><:#426,9360><+"> <:S+-2><:#426,9360><+">Q<-"><+'>c<-'>-tuned Optimised Highly Ionic Pseduopotentail for Ca<+&>10+<-&> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Electronic configuration: <:S+-2><:#426,9360>for <+">s<-"> and <+">p<-"> : 3<+">s<-"><+&> 2.00<-&> 3<+">p<-"> <+&>6.00<-&> (This adds up to Ca<+&>2+<-&>.) <:S+-2><:#426,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,0,0,0><+">r<-"><:f><+'>c<-'>(<+">s<-">, <+">p<-">) = 2.0 a.u. <:S+-2><:#426,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,0,0,0><+">Q<-"><:f><+'>c<-'>/<:f240,2Times New Roman,0,0,0><+">q<-"><:f><+'>3<-'>(<+">s<-">,<:f240,2Times New Roman,0,0,0><+"> p<-"><:f>) = (0.90, 1.06) <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local : <+">p<-"> <:S+-2><:#426,9360> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Comments : <:S+-2><:#426,9360>We expect that using this Ca005 will help to reduce most problems related to core correction and <:S+-2><:#2130,9360>core polarization because the core is unfreezed to one shell below valence shell. (However, depends on systems, there might be no problem at all.) Having in mind that this Ca will be used in a ionic (i.e. Ca<+&>2+<-&>) system, we prefere Ca<+&>2+<-&> <[>cor e] 3<+">s<-"><+&> 2<-&> 3<+">p<-"><+&> 6<-&> instead of Ca<[>neutal] <[>core] 3<+">p<-"><+&> 6<-&> 4<+">s<-"><+&> 2<-&>. We believe optimisation is essential for such kind of stratage, because the highly ionised pseudopotential is extreme hard. <:S+-2><:#426,9360> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Tests : <:S+-2><:#426,9360> <:S+-2><:#426,9360>A lot of tests has been done by Dr. K. Refson (Earth Sciences, Oxford). <:S+-2><:#426,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:f280,2Times New Roman,0,0,0><+!>Cd000<-!><:f><-"> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Electrinc configuration <:S+-2><:#426,9360>for <+">s<-">, <:f240,2Times New Roman,0,0,0><+">p<-"><:f> and <:f240,2Times New Roman,0,0,0><+">d<-"><:f> : 4<:f240,2Times New Roman,0,0,0><+">d<-"><:f><+&> 10.00<-&> 5<:f240,2Times New Roman,0,0,0><+">s<-"><:f><+&> 0.75<-&> 5<:f240,2Times New Roman,0,0,0> <+">p<-"><:f><:f240,2Times New Roman,0,0,0><+&> 0.25<-&><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,0,0,0><+">r<-"><:f><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f>, <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = 2.5 a.u. <:S+-2><:#426,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,0,0,0><+">Q<-"><:f><+'>c<-'>/<:f240,2Times New Roman,0,0,0><+">q<-"><:f><+'>3<-'>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f>, <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = (1.00,1.00,1.18) <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local potential : <:f240,2Times New Roman,0,0,0><+">s<-"><:f> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>Cd001<-!><:f> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,>Same as Cd000 expect for the electronic configuration : <:S+-2><:#426,9360>for <:f240,2Times New Roman,0,0,0><+">s<-"><:f>, <:f240,2Times New Roman,0,0,0><+">p<-"><:f> and <:f240,2Times New Roman,0,0,0><+">d<-"><:f> : 4<:f240,2Times New Roman,0,0,0><+">d<-"><:f><:f240,2Times New Roman,0,0,0><+&> 10.00<-&><:f> 5<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0><+&> 1.27<-&><:f> 5<:f240,2Times New Roman,0,0,0> <+">p<-"><:f><:f240,2Times New Roman,0,0,0><+&> 0.37<-&><:f> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>Cl000<-!><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Electronic configurations : <:S+-2><:#426,9360>for <+">s<-"> and <:f240,2Times New Roman,0,0,0><+">p<-"><:f> : 3<:f240,2Times New Roman,0,0,0><+">s<-"><:f><+&> 2.00<-&> 3<:f240,2Times New Roman,0,0,0><+">p<:f240,2Times New Roman,0,0,0><-"><+&> 5.00<-&><:f> <:S+-2><:#426,9360>for <:f240,2Times New Roman,0,0,0><+">d<-"><:f> : 3<:f240,2Times New Roman,0,0,0><+">s<:f240,2Times New Roman,0,0,0><-"><+&> 1.00<-&><:f> 3<:f240,2Times New Roman,0,0,0><+">p<:f240,2Times New Roman,0,0,0><-"><+&> 3.75<-&><:f> 3<+">d<-"><+&> 0.25<-&> <:S+-2><:#426,9360><+"> <:S+-2><:#426,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = 1.7 a.u. <:S+-2><:#426,9360> <:S+-2><:#426,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> = <:f>1.00 <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local potential : <+">p<-"> <:S+-2><:#426,9360> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Tests: <:#284,9360> <:#284,9360>Cl<+'>2<-'> molecule in a 10 <\E> cubic box : <:#284,9360><:f240,2Times New Roman,> <:#202,9360><:f200,QCourier,>E_cut : 300 eV <:#202,9360><:f200,QCourier,>Grids : 64x64x64 (60x60x60 is sufficient) <:#202,9360><:f200,QCourier,> <:f200,QCourier,> <:#202,9360><:f200,QCourier,> TOTAL ENERGY IS -818.6694545 <:#202,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:#202,9360><:f200,QCourier,> NSP ATOM a1 a2 a3 Fx Fy Fz <:#202,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:#202,9360><:f200,QCourier,> 1 1 0.000000 0.000000 0.000000 0.038538 0.003198 -0.002190 <:#202,9360><:f200,QCourier,> 1 2 0.197806 0.999982 0.999959 -0.083952 0.003397 0.002644 <:#202,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:f200,QCourier,> <:#240,9360><:f200,QCourier,> <:#202,9360><:f200,QCourier,> TOTAL ENERGY IS -818.6694939 <:#202,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:#202,9360><:f200,QCourier,> NSP ATOM a1 a2 a3 Fx Fy Fz <:#240,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:#202,9360><:f200,QCourier,> 1 1 0.000000 0.000000 0.000000 0.028101 0.000897 -0.000453 <:#202,9360><:f200,QCourier,> 1 2 0.197739 0.999983 0.999960 -0.041045 0.000211 0.000553 <:#240,9360><:f200,QCourier,> -------------------------------------------------------------------------<:f> <:#202,9360><:f200,QCourier,> <:f200,QCourier,>The bond length is about 0.65% smaller than experiment (1.99 <\E>)<:f> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#498,9360><:f280,2Times New Roman,0,0,0><+!>Co013_v2<-!><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Projector Reduced <+">Q<-"><+'>c<-'>-tunned Optimised Pseudopotential of Co <:S+-2><:#426,9360> <:S+-2><:#426,9360>Configuration: for all <:f240,2Times New Roman,0,0,0><+">s<-"><:f> <:f240,2Times New Roman,0,0,0><+">p<-"><:f> <:f240,2Times New Roman,0,0,0><+">d<-"><:f> <:S+-2><:#426,9360> 3<+">d<-"><+&> 7.00<-&> 4<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0><+&> 1.00<-&><:f> 4<:f240,2Times New Roman,0,0,0><+">p<-"><:f><:f240,2Times New Roman,0,0,0><+&> 0.25<-&><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = (2.0, 2.0, 2.4) a.u. <:S+-2><:#426,9360> <:S+-2><:#426,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> = (0.70, 0.965, 1.18<:f><:f240,2Times New Roman,0,0,0>)<:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local (mixed) 0.2 0.8 0.0 <:S+-2><:#426,9360>Projector reduced for <+">s<-"> and <+">p<-"> projector. <:S+-2><:#426,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,>Tests : (By Dr. V. Milman)<:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>First - CoSi2. It has fluorite structure, primitive unit cell has an fcc <:S+-2><:#426,9360>basis vectors and atoms are at Co(000), Si (1/4,1/4,1/4) and <:S+-2><:#426,9360>(3/4,3/4,3/4). Tests are done for this primitive cell with symmetrization <:S+-2><:#426,9360>and they are pretty well converged with respect to sampling. <:S+-2><:#426,9360> <:S+-2><:#426,9360>Convergence test. <:S+-2><:#426,9360> <:S+-1><:#284,9360>Co013_v2 and Si801<+">s<-">_only, a<+'>0 <-'>= 5.4 (Angs)<\E>. <:S+-1><:#284,9360>================================== <:S+-1><:#240,9360><:f200,QCourier,> 500 eV Etot= -884.4999 SIGT=-0.0413 <:S+-1><:#240,9360><:f200,QCourier,> 700 -884.5590 -0.0407<:f> <:S+-1><:#284,9360>================================== <:S+-2><:#426,9360>Bands are the same within 0.001 eV or better for these two cutoffs. <:S+-2><:#426,9360>Bands differ by 0.1 eV between Co006 and Co013_v2 potentials. <:S+-2><:#426,9360>-------------------------------------------------------------------- <:S+-2><:#426,9360> <:S+-2><:#426,9360>Equilibrium a<+'>0<-'> with Co013_v2 potential, 500 eV, <+">q <-">= 4 set (10 points with <:S+-2><:#426,9360>symmetry). DEL from 4.0 to 0.05 eV with NDEL = 4. Si is <+">s<-">-only. <:#284,9360>======================================== <:#202,9360><:f200,QCourier,> a0 E SIGT EFERMI <:f200,QCourier,>----------------------------------------------<:f> <:#240,9360><:f200,QCourier,> 5.3 -884.3316 -0.1179 1.644 <:#240,9360><:f200,QCourier,> 5.4 -884.4999 -0.0413 1.355 <:#202,9360><:f200,QCourier,> 5.45 -884.5281 -0.0097 1.216 <:#202,9360><:f200,QCourier,> 5.45* -884.5278 -0.0079 1.325 <:#202,9360><:f200,QCourier,> 5.5 -884.5236 0.0306 1.080 <:#202,9360><:f200,QCourier,> 5.6 -884.3828 0.0913 0.790 <:f240,2Times New Roman,>========================================<:f> <:#202,9360><:f200,QCourier,>* - q=8 set, 60 k-points, corresponds to 512 points in full BZ <:#202,9360><:f200,QCourier,> converged within 3e-4 eV for Etot and 2e-3 for SIGT<:f> <:#284,9360> <:#284,9360> <:#284,9360>Results: <:#236,9360><:f200,2Times New Roman,>===========================================<:f> <:#202,9360><:f200,QCourier,> from P(V) from E(V) exp <:#240,9360><:f200,QCourier,>------------------------------------------- <:#202,9360><:f200,QCourier,>a0 5.465 5.465 5.36 <:#202,9360><:f200,QCourier,>B 205 203 169 <:#236,9360><:f200,,>=========================================== <:#240,9360><:f200,,> <:#236,9360><:f200,,> <:#284,9360>The same Co013_v2 potential with the Si012 (i.e. si501). <:#284,9360> <:#284,9360>Assume convergence is the same (same Co, after all). <:#284,9360> <:#202,9360><:f200,QCourier,>Lattice constant. Ecut=500 eV, q=4. <:#236,9360><:f200,2Times New Roman,>=============================================<:f> <:#240,9360><:f200,QCourier,> a0 E_tot SIGT EFERMI <:f200,2Courier,>---------------------------------------------<:f> <:#202,9360><:f200,QCourier,>5.26 -885.68090 -0.05867 -0.209 <:#202,9360><:f200,QCourier,>5.28 -885.70311 -0.04321 -0.244 <:#202,9360><:f200,QCourier,>5.30 -885.71892 -0.02859 -0.278 <:#202,9360><:f200,QCourier,>5.32 -885.72896 -0.01455 -0.313 <:#240,9360><:f200,QCourier,>5.34 -885.73307 -0.00140 -0.347 <:#202,9360><:f200,QCourier,>5.35 -885.73322 0.00504 -0.364 <:#240,9360><:f200,QCourier,>5.36 -885.73186 0.01117 -0.380 <:#202,9360><:f200,QCourier,>5.38 -885.72526 0.02314 -0.414 <:#202,9360><:f200,QCourier,>5.42 -885.69907 0.04422 -0.466 <:#202,9360><:f200,QCourier,>5.45 -885.66314 0.05979 -0.530 <:#236,9360><:f200,2Times New Roman,>=============================================<:f> <:#202,9360><:f200,QCourier,> <:#202,9360><:f200,QCourier,>Results (Murnaghan EOS): <:#240,9360><:f200,QCourier,> <:#236,9360><:f200,2Times New Roman,>================================================<:f> <:#202,9360><:f200,QCourier,> from P(V) from E(V) exp (300K) <:#240,9360><:f200,QCourier,>------------------------------------------------ <:#240,9360><:f200,QCourier,>a0 5.342 5.345 5.36 <:#240,9360><:f200,QCourier,>B 181.8 181.3 169 <:#240,9360><:f200,QCourier,>dB/dP 4.5 4.4<:f> <:#284,9360>========================================== <:#284,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,>The CoSi2 work has been published in <[>Ref.M.1] <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>Cs006b<-!><:f> <:S+-2>Relativistic atomic calculation <:S+-2><:#426,9360> <:S+-2><:#426,9360>Electronic configuration : <:S+-2><:#426,9360>for all <+">s<-">, <+">p<-">, <+">d<-"> : 5<+">s<+&> <-&><-"><+&>2.00<-&> 5<:f240,2Times New Roman,0,0,0><+">p<+&> <-&><:f240,2Times New Roman,0,0,0><-"><+&>6.00<-&><:f> 5<:f240,2Times New Roman,0,0,0><+">d<+&> <-&><:f240,2Times New Roman,0,0,0><-"><+&>0.25<-&><:f> <:S+-2><:#426,9360> <:S+-2><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = (2.0, 1.7, 2.0) a.u. <:S+-2><:#426,9360> <:S+-2><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> = (0.80, 0.80, 1 .00<:f><:f240,2Times New Roman,0,0,0>)<:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local : <+">p<-"> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:f280,2Times New Roman,0,0,0><+!>Cu006a<-!><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Electronic configuration : <:S+-2><:#426,9360>for all <+">s<-">, <+">p<-">, <+">d<-"> : 3<+">d<+&> <-&><-"><+&>9.00<-&> 4<:f240,2Times New Roman,0,0,0><+">s<+&> <-&><:f240,2Times New Roman,0,0,0><-"><+&>0.75<-&><:f> 4<:f240,2Times New Roman,0,0,0><+">p<+&> <-&><:f240,2Times New Roman,0,0,0><-"><+&>0.25<-&><:f> <:S+-2><:#426,9360> <:S+-2><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = (2.0, 2.0, 2.5) a.u. <:S+-2><:#426,9360> <:S+-2><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> = (1.15, 1.00, 1 .20<:f><:f240,2Times New Roman,0,0,0>)<:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local : <+">s<-"> <:S+-2><:#426,9360> <:S+-2><:#426,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>Cu006g<-!><:f> <:S+-2> <:S+-2><:#426,9360>Electronic configuration : <:S+-2><:#426,9360>for all <+">s<-">, <+">p<-">, <+">d<-"> : 3<+">d<+&> <-&><-"><+&>9.00<-&> 4<:f240,2Times New Roman,0,0,0><+">s<+&> <-&><:f240,2Times New Roman,0,0,0><-"><+&>0.75<-&><:f> 4<:f240,2Times New Roman,0,0,0><+">p<+&> <-&><:f240,2Times New Roman,0,0,0><-"><+&>0.25<-&><:f> <:S+-2><:#426,9360> <:S+-2><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = (2.0, 2.0, 2.5) a.u. <:S+-2><:#426,9360> <:S+-2><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> = (0.80, 0.95, 1 .20<:f><:f240,2Times New Roman,0,0,0>)<:f> <:S+-2><:#426,9360> <:S+-2>Local : mixed (0.5, 0.5, 0.0) <:S+-2><:#426,9360>Both <+">s<-"> and <+">p<-"> projectors reduced. <:S+-2><:#496,9360><+!><:f280,2Times New Roman,0,0,0> <:S+-2><:#426,9360>This Cu006g was sent to Victor for the system of Cu in Al metal. <:S+-2><:#426,9360>Since the Al itself is quite soft, we tried to make this Cu to be <:S+-2><:#426,9360>softest possible. The metal tests of this Cu was done by Dr. V. Milman. <:S+-2><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:f240,2Times New Roman,>Tests :<:f> <:S+-1><:#240,9360><:f200,2Courier,> <:S+-1><:#240,9360><:f200,2Courier,>Converged at 600 eV - <+">q <-">= 12 (MP points in the primitive cell). <:S+-1><:#240,9360><:f200,2Courier,>Can be used safely at 500eV and <+">q<-"> = 8, perhaps even below that. <:S+-1><:#240,9360><:f200,2Courier,> <:S+-1><:f200,2Courier,>Lattice parameters and bulk modulii<:f> <:S+-1>==================================== <:S+-1><:#240,9360><:f200,2Courier,> a0 B dB/dP <:S+-1><:#240,9360><:f200,2Courier,>----------------------------------------- <:S+-1><:#240,9360><:f200,2Courier,>Cu006a 3.650 153 4.8+-0.5 <:S+-1><:#240,9360><:f200,2Courier,>Cu006g 3.647 150 5.1+-0.4 <:S+-1><:#240,9360><:f200,2Courier,>Cu006i 3.658 145 4.8+-0.2 <:S+-1><:f200,2Courier,>exp. 3.61 142 5.59<:f> <:S+-1><:#284,9360>==================================== <:f200,2Courier,> +1-1.5% in a0, +6% in B - pretty good.<:f> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>Cu006i<-!><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Configuration : 3<+">d<+&> <-&><-"><+&>9.00<-&> 4<:f240,2Times New Roman,0,0,0><+">s<+&> <-&><:f240,2Times New Roman,0,0,0><-"><+&>0.75<-&><:f> 5<:f240,2Times New Roman,0,0,0><+">p<+&> <-&><:f240,2Times New Roman,0,0,0><-"><+&>0.25<-&><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = (2.0, 2.0, 2.5) a.u. <:S+-2><:#426,9360> <:S+-2><:#426,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> = (1.00, 1.20, 1 .20<:f><:f240,2Times New Roman,0,0,0>)<:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Comments : <:S+-2><:#1278,9360>This potential is used to demostrate the relexibility of choosing the <+">r<-"><+'>c<-'> for a optimized <+">Q<-"><+'>c<-'>-tuned pseudototential. For a given <+">r<-"><+'>c<-'>, <+">Q<-"><+'>c<-'> can be tuned in the way to allow the potential to deliver the best scatering under that <+">r<-"><+'>c<-'>. <:S+-2><:#426,9360> <:S+-2><:#852,9360>This Cu006i is serve as a typical example of optimised <+">Q<-"><+'>c<-'>-tuned potential with "standard" Kleiman-Bylander projectors construction. <:S+-2><:#426,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,>Tests : <:S+-2><:#426,9360><:f240,2Times New Roman,>See Cu006g <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>Cu027a<-!><:f> <:S+-2><:#426,9360>Cu027 Qc-tuned Optimized Pseudopotential <:#284,9360> <:#284,9360>Electronic configuration : 3<+">d<+&> <-&><-"><+&>9.00<-&> 4<:f240,2Times New Roman,0,0,0><+">s<+&> <-&><:f240,2Times New Roman,0,0,0><-"><+&>0.75<-&><:f> 5<:f240,2Times New Roman,0,0,0><+">p<+&> <-&><:f240,2Times New Roman,0,0,0><-"><+&>0.25<-&><:f> <:#284,9360> (for all <:f240,2Times New Roman,0,0,0><+">s<-"><:f>, <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <:f240,2Times New Roman,0,0,0><+">d<-"><:f> potentials) <:#284,9360><+"> <:#284,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = 2.0 a.u. <:#284,9360> <:#284,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> = (0.80, 1.00, 1 .175<:f><:f240,2Times New Roman,0,0,0>)<:f> <:#284,9360> <:#284,9360> <:#284,9360>Tests : (Done by Dr S. Crampin.) <:#284,9360> <:#240,9360><:f200,QCourier,>An 8x8x8 k point grid was used, with a simple-cubic <:#240,9360><:f200,QCourier,>4 atoms unit cell, and a smearing of 1eV. <:#236,9360><:f200,,>============================================ <:#240,9360><:f200,QCourier,> Ecut-off a(Angst) B(GPa) B' <:#240,9360><:f200,QCourier,>-------------------------------------------- <:#240,9360><:f200,QCourier,> 1000 3.60 166 5.0 <:#240,9360><:f200,QCourier,> 650 3.59 163 5.4 <:#202,9360><:f200,QCourier,> LAPW 3.61 162 <:#202,9360><:f200,QCourier,> TM 3.60 160 5.1 <:#202,9360><:f200,QCourier,> expt. 3.61 142 5.28<:f> <:f200,2Times New Roman,>============================================<:f> <:#202,9360><:f200,QCourier,> The LAPW (all electron calc.), TM (Trouiller and Martin) and experimental <:#202,9360><:f200,QCourier,> data are from the Trouiller Martin paper PRB43 1993 (1991).<:f> <:#284,9360> <:#568,9360>There is little error introduced when one reduces the cut-off from 1000eV, when the absolute energy is converged to about 0.01eV, down to 650eV, when the absolute error is about 0.1eV. <:#284,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:f280,2Times New Roman,0,0,0><+!>F000<-!><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Electronic configurations : <:S+-2><:#426,9360>for <+">s<-"> and <:f240,2Times New Roman,0,0,0><+">p<-"><:f> : 2<:f240,2Times New Roman,0,0,0><+">s<-"><:f><+&> 2.00<-&> 2<:f240,2Times New Roman,0,0,0><+">p<:f240,2Times New Roman,0,0,0><-"><+&> 5.00<-&><:f> <:S+-2><:#426,9360>for <:f240,2Times New Roman,0,0,0><+">d<-"><:f> : 2<:f240,2Times New Roman,0,0,0><+">s<:f240,2Times New Roman,0,0,0><-"><+&> 1.25<-&><:f> 2<+">p<-"><+&> 2.50<-&> 3<:f240,2Times New Roman,0,0,0><+">d<:f240,2Times New Roman,0,0,0><-"><+&> 0.25<-&><:f> <:S+-2><:#426,9360> <:S+-2><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = 1.8 a.u. <:S+-2><:#426,9360> <:S+-2><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> = (0.95, 1.15, 1 .00<:f><:f240,2Times New Roman,0,0,0>)<:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local : <+">d<-"> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#498,9360><:f280,2Times New Roman,0,0,0><+!>Fe002<-!><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Electronic configuration : <:S+-2><:#426,9360>for <:f240,2Times New Roman,0,0,0><+">s<-"><:f>, <:f240,2Times New Roman,0,0,0><+">p<-"><:f> and <:f240,2Times New Roman,0,0,0><+">d<-"><:f> : 3<+">d<+&> <-&><+&> <-&><-"><+&>6.00<-&> 5<:f240,2Times New Roman,0,0,0><+">s<+&> <-&><:f240,2Times New Roman,0,0,0><-"><+&>1.00<-&><:f> 5<:f240,2Times New Roman,0,0,0><+">p<+&> <-&><:f240,2Times New Roman,0,0,0><-"><+&>0.25<-&><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> = <:f>(0.48, 0.87, 1.18) <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = 2.4 a.u. <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local: mixed local with coefficients (0.3, 0.7, 0.0) <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">sp<-"> projectors reducced <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:f280,2Times New Roman,0,0,0><+!>Hg000R<-!><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>relativistic atomic calculation <:S+-2><:#426,9360> <:S+-2><:#426,9360>Electronic configuration : <:S+-2><:#426,9360>for all <+">s<-">, <+">p<-">, <+">d<-"> : 5<+">d<+&> <-&><-"><+&>9.00<-&> 6<:f240,2Times New Roman,0,0,0><+">s<+&> <-&><:f240,2Times New Roman,0,0,0><-"><+&>2.00<-&><:f> 6<:f240,2Times New Roman,0,0,0><+">p<+&> <-&><:f240,2Times New Roman,0,0,0><-"><+&>0.25<-&><:f> <:S+-2><:#426,9360> <:S+-2><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = 2.4 a.u. <:S+-2><:#426,9360> <:S+-2><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> = (0.40, 1.10, 1 .14<:f><:f240,2Times New Roman,0,0,0>)<:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local : <+">s<-"> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#498,9360><:f280,2Times New Roman,0,0,0><+!>I000<-!><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Electronic configurations: <:S+-2><:#426,9360>for <+">s<-"> and <:f240,2Times New Roman,0,0,0><+">p<-"><:f> : 5<:f240,2Times New Roman,0,0,0><+">s<-"><:f><+&> 2.00<-&> 5<:f240,2Times New Roman,0,0,0><+">p<:f240,2Times New Roman,0,0,0><-"><+&> 5.00<-&><:f> <:S+-2><:#426,9360>for <:f240,2Times New Roman,0,0,0><+">d<-"><:f> : 5<:f240,2Times New Roman,0,0,0><+">s<:f240,2Times New Roman,0,0,0><-"><+&> 1.00<-&><:f> 5<:f240,2Times New Roman,0,0,0><+">p<:f240,2Times New Roman,0,0,0><-"><+&> 3.75<-&><:f> 5<:f240,2Times New Roman,0,0,0> <+">d<:f240,2Times New Roman,0,0,0><-"><+&> 0.25<-&><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = 2.2 a.u. <:S+-2><:#426,9360> <:S+-2><:#426,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> =<:f> (0.8, 0.9, 1.0) <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local component : (0.5, 0.5, 0.0) <:S+-2><:#426,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,0,0,0><+">s<-"><:f> and <:f240,2Times New Roman,0,0,0><+">p<-"><:f> projectors reduced, <:S+-2><:#426,9360><:f240,2Times New Roman,0,0,0><+">d<-"><:f> can be switched off. <:S+-2><:#426,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>In000<-!><:f> <:S+-2><:#426,9360>The In000 is designed to represent In<+&>+<-&> character, in which <:S+-2><:#426,9360>case the <+">r<-"><+'>c<-'> should not be too much larger than ionic radius of <:S+-2><:#426,9360>In in it's 1+ state. In order to achive this we found the <:S+-2><:#426,9360>neutral configuration is not suitable because the reasonable <:S+-2><:#426,9360><+">r<-"><+'>c<-'> for it is too large. So we increase the inonicity of In <:S+-2><:#426,9360>till the <+">r<-"><+'>c<-'> fall back to 2.5 a.u.. <:S+-2><:#426,9360> <:S+-2><:#426,9360>Electronic configuration for all <+">s<-">, <+">p<-">, <+">d<-"> potentials: <:S+-2><:#426,9360>5<+">s<-"><+&> 1.50<-&> 5<:f240,2Times New Roman,0,0,0><+">p<-"><:f><:f240,2Times New Roman,0,0,0><+&> 0.25<-&><:f> 5<:f240,2Times New Roman,0,0,0><+">d<-"><:f><:f240,2Times New Roman,0,0,0><+&> 0.25<-&><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = 2.5 a.u. <:S+-2><:#426,9360><+"><:f240,2Times New Roman,0,0,0> <:S+-2><:#426,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> = <:f>(0.90, 0.95, 0.85) <:S+-2><:#426,9360> <:S+-2><:#426,9360>The local potential is <+">s<-"> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>K003<-!><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Electronic configurations : <:S+-2><:#426,9360>for <+">s<-"> and <:f240,2Times New Roman,0,0,0><+">p<-"><:f> : 4<:f240,2Times New Roman,0,0,0><+">s<-"><:f><+&> 0.75<-&> 2<:f240,2Times New Roman,0,0,0><+">p<:f240,2Times New Roman,0,0,0><-"><+&> 0.25<-&><:f> <:S+-2><:#426,9360> <:S+-2> <+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f><-'><-">) = 3.3 a.u. <:S+-2><:#426,9360> <:S+-2><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">)<-"><-"> = (0.65, 0.65<:f><:f240,2Times New Roman,0,0,0> )<:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local : <+">s<-"> <:S+-2><:#426,9360> <:S+-2>non-local <+">p<-"> component omitted <:S+-2><:#426,9360> <:S+-2><:#2130,9360>K003 is a 3-term optimised pseudopotential. It was designed to be very economical when used in real space (non-local operation) code, this is because we it has only local potential (which is <+">s<-">), the <:f240,2Times New Roman,0,0,0><+">s<-"><:f> potential was made to be as close to <:f240,2Times New Roman,0,0,0><+">p<-"><:f> as possible, so that when we may reasonably discard <:f240,2Times New Roman,0,0,0><+">p<-"><:f> projector, under such approximation, because the local (<:f240,2Times New Roman,0,0,0><+">s<-"><:f>) potential resemble the <:f240,2Times New Roman,0,0,0><+">p<-"><:f> potential, hopefully it will give reasonable properties. <:S+-2><:#426,9360> <:S+-2><:#852,9360>The advantage of using such local-only potential in real-space code is that there is no need real space projector at all, saves memory and speed up the calculation. <:S+-2><:#426,9360> <:S+-2><:#426,9360>This K003 will be test by Sandro in some K-containing mineral systems. <:S+-2> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>Mg006<-!><:f> <:S+-2><:#426,9360>Configuration : 3<:f240,2Times New Roman,0,0,0><+">s<-"><:f><+&> 2.0<-&> <:S+-2><:#426,9360>(for <:f240,2Times New Roman,0,0,0><+">s<-"><:f> potential only) <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">)<:f> =<:f240,2Times New Roman,0,0,0><+"> <-"><:f>2.0 a.u. <:S+-2><:#426,9360> <:S+-2><:#426,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f>)=1.00 <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local potential : <:f240,2Times New Roman,0,0,0><+">s<-"><:f> <:S+-2><:#426,9360>(So there is no non-local component in this potential.) <:S+-2><:#426,9360> <:S+-2><:#426,9360>Tests: <:S+-2><:#426,9360>Chales Randel has used this Mg006 together with O020 in <:S+-2><:#426,9360>inner shell spectroscopy calculation. <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,255,0,255><+!>Mo004<-!><:f> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>N001<-!><:f> <:S+-2><:#426,9360> <:#284,9360>Electronic configuration : <:#284,9360>for <+">s<-"> and <:f240,2Times New Roman,0,0,0><+">p<-"><:f> : 2<:f240,2Times New Roman,0,0,0><+">s<-"><:f> 2.00 2<:f240,2Times New Roman,0,0,0><+">p<-"><:f> 3.00 <:#284,9360>for <:f240,2Times New Roman,0,0,0><+">d<-"><:f> : 2<:f240,2Times New Roman,0,0,0><+">s<-"><:f> 1.00 2<:f240,2Times New Roman,0,0,0><+">p<-"><:f> 1.75 3<:f240,2Times New Roman,0,0,0><+">d<-"><:f> 0.25 <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = (1.0, 1.4, 1.4) a.u. <:S+-2><:#426,9360> <:S+-2><:#426,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> = (0.95, 1.065, 1.00<:f><:f240,2Times New Roman,0,0,0>)<:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Choice of local component : Minimum and no-crossing <:S+-2><:#426,9360> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Some extra infomations about N001: <:S+-2><:#426,9360> <:S+-2><:#426,9360> Purpose: <:S+-2><:#852,9360>This N001 is generated to be used for NO molecule interacting with metal surface and also we want to see if it can also be used in Ba2NH crystal. Ionicity (charge state) of N in both <:S+-2><:#852,9360>cases are the thing one will be interested, so we can not use a large core which makes potential more reference configuration dependent. <:S+-2><:#426,9360> <:S+-2><:#426,9360> Method : <:S+-2><:#1704,9360>Following the experience of generating and testing Carbon potential C009, and also due to the fact that they are both 2<:f240,2Times New Roman,0,0,0><+">p<-"><:f> element, we use the same strategy used in generating C009 (for more detail, please see relaven t part of C009), namely 3-term optimisation with "minimum curvature" treatment at <+">r<-"><+'>c<-'>. <:S+-2><:#426,9360> <:S+-2><:#426,9360> Tests : <:S+-2><:#426,9360> <:S+-2><:#426,9360>See C021. <:S+-2><:#426,9360> <:S+-2><:#426,9360> <:S+-2><:#426,9360> Expectation : <:S+-2><:#852,9360>We expect this N001 works reasonably good in melocule, and hope it give good decsription of Nitrogen at least in the range of N- to N+. <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>N010<-!><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Electronic configuration : <:S+-2><:#426,9360>for <+">s<-"> and <:f240,2Times New Roman,0,0,0><+">p<-"><:f> : 2<:f240,2Times New Roman,0,0,0><+">s<-"><:f> 2.00 2<:f240,2Times New Roman,0,0,0><+">p<-"><:f> 3.00 <:S+-2><:#426,9360>for <:f240,2Times New Roman,0,0,0><+">d<-"><:f> : 2<:f240,2Times New Roman,0,0,0><+">s<-"><:f> 0.75 2<:f240,2Times New Roman,0,0,0><+">p<-"><:f> 2.00 3<:f240,2Times New Roman,0,0,0><+">d<-"><:f> 0.25 <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = 1.4 a.u. <:S+-2><:#426,9360> <:S+-2><:#426,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> = (0.80, 1.05, 1 .035<:f><:f240,2Times New Roman,0,0,0>)<:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local : <+">p<-"> <:S+-2><:#426,9360> <:S+-2><:#426,9360>The <+">d<-">-projector is reduced. <:S+-2><:#426,9360> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Tests : <:S+-2><:#426,9360>See C021 <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>Na001<-!><:f> <:S+-2><:#496,9360><+!><:f280,2Times New Roman,0,0,0> <:S+-2><:#426,9360>Electronic configuration : <:S+-2><:#426,9360>for <+">s<-"><-"> : 3<:f240,2Times New Roman,0,0,0><+">s<-"><:f><+&> 1.00<-&><-"> <:S+-2><:#426,9360>for <:f240,2Times New Roman,0,0,0><+">p<-"> and <+">d<-"><:f> : 3<:f240,2Times New Roman,0,0,0><+">p<-"><:f><+&> 0.25<-&> <-">3<:f240,2Times New Roman,0,0,0><+">d<-"><:f><+&> 0.25<-&> <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = (2.2, 2.2, 2.5) a.u. <:S+-2><:#426,9360> <:S+-2><:#426,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> = (0.80, 1.05, 0 .60<:f><:f240,2Times New Roman,0,0,0>)<:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local : <+">s<-"> <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">p<-"> and <+">d<-"> can be turned off (which is Na001a) <:S+-2><:#426,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>Ni001<-!><:f> <:S+-2><:#496,9360><+!><:f280,2Times New Roman,0,0,0> <:S+-2><:#426,9360>Electronic configuration : <:S+-2><:#426,9360>for all <+">s<-">, <+">p<-">, <+">d<-"> : 3<+">d<+&> <-&><-"><+&>8.00<-&> 4<:f240,2Times New Roman,0,0,0><+">s<+&> <-&><:f240,2Times New Roman,0,0,0><-"><+&>1.27<-&><:f> 5<:f240,2Times New Roman,0,0,0><+">p<+&> <-&><:f240,2Times New Roman,0,0,0><-"><+&>0.73<-&><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = 2.0 a.u. <:S+-2><:#426,9360> <:S+-2><:#426,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> = (0.74, 0.97, 1 .17<:f><:f240,2Times New Roman,0,0,0>)<:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local : mixed (0.2, 0.8, 0.0) <:S+-2><:#426,9360> <:S+-2><:#426,9360>The <+">s<-"> and <+">p<-"> projectors reduced <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>O020<-!><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Configuration: <:S+-2><:#426,9360> for<:f240,2Times New Roman,0,0,0><+"> <:f240,2Times New Roman,0,0,0><-"><+">s<-"><:f> and <:f240,2Times New Roman,0,0,0><+">p<-"><:f> : 2<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0><+&> 2.00<-&><:f> 2<:f240,2Times New Roman,0,0,0><+">p<-"><:f><:f240,2Times New Roman,0,0,0><+&> 4.00<-&><:f> <:S+-2><:#426,9360> for <:f240,2Times New Roman,0,0,0><+">d<-"><:f> : 2<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0><+&> 1.00<-&><:f> 2<:f240,2Times New Roman,0,0,0><+">p<-"><:f><:f240,2Times New Roman,0,0,0><+&> 1.75<-&><:f> 3<:f240,2Times New Roman,0,0,0> <+">d<-"><:f><:f240,2Times New Roman,0,0,0><+&> 0.25<-&><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = 1.8 a.u. <:S+-2><:#426,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,0,0,0><+">Q<-"><:f><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f>, <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = <:f240,2Times New Roman,0,0,0><+">q<:f240,2Times New Roman,0,0,0><-"><+'>3<-'><:f> + 0.25*<:f240,2Times New Roman,0,0,0><+">q<:f240,2Times New Roman,0,0,0><-"><+'>1<-'><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local : 0 0 0 (Mixed) <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>O020c<-!><:f><-"> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Electronic configuration : <:S+-2><:#426,9360>for <:f240,2Times New Roman,0,0,0><+">s<-"><:f> and <+">p<-"> : 2<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0><+&> 2.00<-&><:f> 2<:f240,2Times New Roman,0,0,0><+">p<-"><:f><:f240,2Times New Roman,0,0,0><+&> 4.00<-&><:f> <:S+-2><:#426,9360>for <:f240,2Times New Roman,0,0,0><+">d<-"><:f> : 2<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0><+&> 1.00<-&><:f> 2<:f240,2Times New Roman,0,0,0><+">p<-"><:f><:f240,2Times New Roman,0,0,0><+&> 1.75<-&><:f> 3<:f240,2Times New Roman,0,0,0> <+">d<-"><:f><:f240,2Times New Roman,0,0,0><+&> 0.25<-&><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = 1.8 a.u. <:S+-2><:#426,9360> <:S+-2><:#426,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> = <:f>(1.00,1.085,1.075) <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local: <:f240,2Times New Roman,0,0,0><+">p<-"><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Projector reduced, this pseduopotential has only<:f240,2Times New Roman,0,0,0><+"> s<-"><:f> non-local projector <:S+-2><:#426,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>O020a<-!><:f> <:S+-2><:#426,9360>Electronic configuration : <:S+-2><:#426,9360>for <:f240,2Times New Roman,0,0,0><+">s<-"><:f> and <+">p<-"> : 2<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0><+&> 2.00<-&><:f> 2<:f240,2Times New Roman,0,0,0><+">p<-"><:f><:f240,2Times New Roman,0,0,0><+&> 4.00<-&><:f> <:S+-2><:#426,9360>for <:f240,2Times New Roman,0,0,0><+">d<-"><:f> : 2<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0><+&> 1.00<-&><:f> 2<:f240,2Times New Roman,0,0,0><+">p<-"><:f><:f240,2Times New Roman,0,0,0><+&> 1.75<-&><:f> 3<:f240,2Times New Roman,0,0,0> <+">d<-"><:f><:f240,2Times New Roman,0,0,0><+&> 0.25<-&><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = 1.8 a.u. <:S+-2><:#426,9360> <:S+-2><:#426,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> = <:f>(1.00,1.085,1.075) <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local: <:f240,2Times New Roman,0,0,0><+">p<-"><:f> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>O027<-!><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Electronic configurations: <:S+-2><:#426,9360>For <:f240,2Times New Roman,0,0,0><+">s<-"><:f> and <:f240,2Times New Roman,0,0,0><+">p<-"><:f>: 2<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0><+&> 2.00<-&><:f> 2<:f240,2Times New Roman,0,0,0><+">p<-"><:f><:f240,2Times New Roman,0,0,0> <+&> 4.00<-&><:f> <:S+-2><:#426,9360>For <:f240,2Times New Roman,0,0,0><+">d <-"><:f>: 2<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0><+&> 1.00<-&><:f> 2<:f240,2Times New Roman,0,0,0><+">p<-"><:f><:f240,2Times New Roman,0,0,0><+&> 1.75<-&><:f> 3<:f240,2Times New Roman,0,0,0> <+">d<-"><:f><:f240,2Times New Roman,0,0,0><+&> 0.25<-&><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = 1.4 a.u. <:S+-2><:#426,9360> <:S+-2><:#426,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> = (0.40, 1.10, 1 .00<:f><:f240,2Times New Roman,0,0,0>)<:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Loncal potential: mix of <:f240,2Times New Roman,0,0,0><+">s<-"><:f>, <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <:f240,2Times New Roman,0,0,0><+">d<-"><:f>, minimum. (0.0 0.0 0.0) <:S+-2><:#426,9360> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Tests : <:S+-2><:#426,9360> <:S+-1><:#240,9360><:f200,QCourier,>Convergence test: MgO (premitive cell, 1 k-point, ion fixed) <:S+-1><:#240,9360><:f200,QCourier,>================================================= <:S+-1><:#258,9360><:f200,QCourier,0,0,0><+">E<-"><:f200,QCourier,><+'>cut<-'> <+">E<-"><:f200,QCourier,0,0,0><+'>tot<-'><:f200,QCourier,>(o2001Mg006) <+">E<-"><+'>tot<-'>(O027Mg006) <:S+-1><:#240,9360><:f200,QCourier,>------------------------------------------------- <:S+-1><:#240,9360><:f200,QCourier,>200 -416.6554883 -407.7530943 <:S+-1><:#240,9360><:f200,QCourier,>300 -438.0174302 -427.9129811 <:S+-1><:#240,9360><:f200,QCourier,>400 -443.3917391 -439.7956222 <:S+-1><:#240,9360><:f200,QCourier,>500 -444.3537604 -448.6898144 <:S+-1><:#240,9360><:f200,QCourier,>600 -444.3706999 -450.0756426 <:S+-1><:#240,9360><:f200,QCourier,>700 -444.3731004 -451.3899518 <:S+-1><:#240,9360><:f200,QCourier,>800 -444.3732176 -452.0890654 <:S+-1><:#240,9360><:f200,QCourier,>900 -444.3734519 -452.2232181 <:S+-1><:#240,9360><:f200,QCourier,>================================================= <:S+-1><:#240,9360><:f200,QCourier,>The (suggested) lowest reliable E_cut for O027 is 500 eV. <:S+-1><:#240,9360><:f200,QCourier,>(for o2001, 350~400 eV) <:S+-1><:#240,9360><:f200,QCourier,> <:S+-1><:#240,9360><:f200,QCourier,> <:S+-1><:#240,9360><:f200,QCourier,>Molecule test: CO (in a 7A box, 500 eV) (use C009 with O027) <:S+-1><:#240,9360><:f200,QCourier,> <:S+-1><:#240,9360><:f200,QCourier,>Expremental bond length (1.128 A): <:S+-1><:#240,9360><:f200,QCourier,> <:S+-1><:#240,9360><:f200,QCourier,> TOTAL ENERGY IS -584.2688296 <:S+-1><:#240,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:S+-1><:#240,9360><:f200,QCourier,> SIGTO 0.041554 0.041526 0.041475 0.000307 0.000302 0.000297 <:S+-1><:#240,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:S+-1><:#240,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:S+-1><:#240,9360><:f200,QCourier,> NSP ATOM a1 a2 a3 Fx Fy Fz <:S+-1><:#240,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:S+-1><:#240,9360><:f200,QCourier,> 1 1 0.000000 0.000000 0.000000 -0.018158 -0.014563 -0.008307 <:S+-1><:#240,9360><:f200,QCourier,> 2 1 0.093039 0.093039 0.093039 0.037726 0.018490 0.043561 <:S+-1><:#240,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:S+-1><:#240,9360><:f200,QCourier,> <:S+-1><:#240,9360><:f200,QCourier,>Bond length 1% larger: <:S+-1><:#240,9360><:f200,QCourier,> <:S+-1><:#240,9360><:f200,QCourier,> TOTAL ENERGY IS -584.2615490 <:S+-1><:#240,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:S+-1><:#240,9360><:f200,QCourier,> SIGTO 0.042617 0.042740 0.042582 0.001592 0.001554 0.001613 <:S+-1><:#240,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:S+-1><:#240,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:S+-1><:#240,9360><:f200,QCourier,> NSP ATOM a1 a2 a3 Fx Fy Fz <:S+-1><:#240,9360><:f200,QCourier,> ------------------------------------------------------------------------- <:S+-1><:#240,9360><:f200,QCourier,> 1 1 0.000000 0.000000 0.000000 0.756317 0.756195 0.757012 <:S+-1><:#240,9360><:f200,QCourier,> 2 1 0.093969 0.093969 0.093969 -0.756386 -0.766932 -0.753488 <:S+-1><:#240,9360><:f200,QCourier,> -------------------------------------------------------------------------<:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>From above CO tests in box, one sees the converged force changes sign <:S+-2><:#426,9360>across the zero, so teh equilibrium bond length should be between 0%~1%. <:S+-2><:#426,9360><[>This is just luck! 2~3% bond length error is rather common.] <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,>See also Chapter VII <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>O051<-!><:f> <:S+-2><:#426,9360> <:#284,9360>Electronic configuration : <:#284,9360>for <+">s<-"> and <:f240,2Times New Roman,0,0,0><+">p<-"><:f> : 2<:f240,2Times New Roman,0,0,0><+">s<-"><:f> 2.00 2<:f240,2Times New Roman,0,0,0><+">p<-"><:f> 4.00 <:#284,9360>for <:f240,2Times New Roman,0,0,0><+">d<-"><:f> : 2<:f240,2Times New Roman,0,0,0><+">s<-"><:f> 1.00 2<:f240,2Times New Roman,0,0,0><+">p<-"><:f> 1.75 3<:f240,2Times New Roman,0,0,0><+">d<-"><:f> 0.25 <:#284,9360> <:#284,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f>,<:f240,2Times New Roman,0,0,0><+">p<-"><:f>,<:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = 1.4 a.u. <:#284,9360> <:#284,9360><:f240,2Times New Roman,0,0,0><+">Q<-"><:f><+'>c<-'>/<:f240,2Times New Roman,0,0,0><+">q<-"><:f><+'>3<-'>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f>,<:f240,2Times New Roman,0,0,0><+">p<-"><:f>,<:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = (0.40, 1.11, 1.0 325) <:#284,9360> <:#284,9360>Local : <:f240,2Times New Roman,0,0,0><+">p<-"><:f> <:#284,9360> <:#284,9360><:f240,2Times New Roman,0,0,0><+">d<-"><:f>-projector reduced <:#284,9360> <:#284,9360> <:S+-2><:#426,9360>Tests : <:S+-2><:#426,9360><+">E<-"><+'>cut<-'> = 600eV <:#240,9360><:f200,2Courier,> TOTAL ENERGY IS -860.9490324 <:#240,9360><:f200,2Courier,> ------------------------------------------------------------------------- <:#240,9360><:f200,2Courier,> NSP ATOM a1 a2 a3 Fx Fy Fz <:#240,9360><:f200,2Courier,> ------------------------------------------------------------------------- <:#240,9360><:f200,2Courier,> 1 1 0.000232 0.999858 0.999807 0.011481 0.008659 -0.007528 <:#240,9360><:f200,2Courier,> 1 2 0.087319 0.087621 0.087285 -0.010961 0.008701 -0.006431 <:#240,9360><:f200,2Courier,> ------------------------------------------------------------------------- <:#240,9360><:f200,2Courier,>-<;> 1.21165 A 0.4% longer than expt (1.207 A, triplet state)<:f> <:#284,9360> <:#284,9360> <:#284,9360><+">E<-"><+'>cut<-'> = 600eV (real space non-local) <:#240,9360><:f200,2Courier,> TOTAL ENERGY IS -860.9491505 <:#240,9360><:f200,2Courier,> ------------------------------------------------------------------------- <:#240,9360><:f200,2Courier,> NSP ATOM a1 a2 a3 Fx Fy Fz <:#240,9360><:f200,2Courier,> ------------------------------------------------------------------------- <:#240,9360><:f200,2Courier,> 1 1 0.999918 0.999888 0.999950 -0.011423 -0.010974 -0.012789 <:#240,9360><:f200,2Courier,> 1 2 0.087325 0.087364 0.087343 0.009342 0.010902 0.011508 <:#240,9360><:f200,2Courier,> ------------------------------------------------------------------------- <:#240,9360><:f200,2Courier,>-<;> 1.21140 A 0.36% larger than expt.<:f> <:#284,9360> <:#284,9360> <:S+-2><:#426,9360><+">E<-"><+'>cut<-'> = 500eV (real space non-local) <:#240,9360><:f200,2Courier,> TOTAL ENERGY IS -855.2660696 <:#240,9360><:f200,2Courier,> ------------------------------------------------------------------------- <:#240,9360><:f200,2Courier,> NSP ATOM a1 a2 a3 Fx Fy Fz <:#240,9360><:f200,2Courier,> ------------------------------------------------------------------------- <:#240,9360><:f200,2Courier,> 1 1 0.999483 0.999242 0.999741 -0.050190 -0.044376 -0.053428 <:#240,9360><:f200,2Courier,> 1 2 0.087474 0.087655 0.087220 0.051207 0.048678 0.054072 <:#240,9360><:f200,2Courier,> ------------------------------------------------------------------------- <:#240,9360><:f200,2Courier,>-<;> 1.2188 A 0.98% larger than expt.<:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>P001<-!><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Electronic configuration: <:S+-2><:#426,9360>For <:f240,2Times New Roman,0,0,0><+">s<-"><:f> and <:f240,2Times New Roman,0,0,0><+">p<-"><:f> potential: <:f240,2Times New Roman,0,0,0>3<+">s<+&> <-"><:f240,2Times New Roman,0,0,0>2.00<-&><:f> 3<:f240,2Times New Roman,0,0,0><+">p<-"><:f><:f240,2Times New Roman,0,0,0><+&> 3.00<-&><:f> <:S+-2><:#426,9360>For <:f240,2Times New Roman,0,0,0><+">d<-"><:f> potential: 3<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0><+&> 1.00<-&><:f> 3<:f240,2Times New Roman,0,0,0><+">p<-"><:f><:f240,2Times New Roman,0,0,0><+&> 1.75<-&><:f> 3<:f240,2Times New Roman,0,0,0> <+">d<-"><:f><:f240,2Times New Roman,0,0,0><+&> 0.25<-&><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = 1.6 a.u. <:S+-2><:#426,9360> <:S+-2><:#426,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> = (1.00, 1.00, 1 .00<:f><:f240,2Times New Roman,0,0,0>)<:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>The local potential is <:f240,2Times New Roman,0,0,0><+">d<-"><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Comments: <:S+-2><:#2130,9360>A 1 k-point convergence test of InP (ZnS structure) suggested that 400 eV is sufficient to achive 0.01 eV convergence for the calculation. Most physical properties should require less plane-wave cutoff than 400 eV. (The test here used In000 and P001.) A mor e precise test on the InP premitive unit cell suggested when used with In000, the computed lattice parameter will be about 2% (or more, but not more then 3%) smaller than experimental value. <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>Pd000<-!><:f> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360>Pd000 <:S+-2><:#426,9360> <:S+-2><:#426,9360>Configuration for all <:f240,2Times New Roman,0,0,0><+">s<-"><:f>, <:f240,2Times New Roman,0,0,0><+">p<-"><:f> and <:f240,2Times New Roman,0,0,0><+">d<-"><:f> potentials: <:S+-2><:#426,9360>4<:f240,2Times New Roman,0,0,0><+">d<-"><:f><:f240,2Times New Roman,0,0,0><+&> 8.00<-&><:f> 5<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0><+&> 1.00<-&><:f> 5<:f240,2Times New Roman,0,0,0><+">p<-"><:f><:f240,2Times New Roman,0,0,0> <+&> 0.25<-&><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = 2.4 a.u. <:S+-2><:#426,9360> <:S+-2><:#426,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> = (0.60, 1.045, 1.14<:f><:f240,2Times New Roman,0,0,0>)<:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local component: <+">s<-"> <:S+-2><:#426,9360> <:S+-2>Test : <:S+-2>(Done by P.-J. Hu) <:S+-2>Calculated lattice parameter : 3.941 Angs. Expt.: 3.89 Angs. <:S+-2>Error : 1.3% <:S+-2><:#426,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>Pt000R<-!><:f> <:S+-2><:#426,9360>Pt000R (Reletivistic) <:S+-2><:#426,9360> <:S+-2><:#426,9360>Configuration for all <:f240,2Times New Roman,0,0,0><+">s<-"><:f>, <:f240,2Times New Roman,0,0,0><+">p<-"><:f> and <:f240,2Times New Roman,0,0,0><+">d<-"><:f> potentials: <:S+-2><:#426,9360>5<:f240,2Times New Roman,0,0,0><+">d<-"><:f><:f240,2Times New Roman,0,0,0><+&> 8.00<-&><:f> 6<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0><+&> 1.00<-&><:f> 6<:f240,2Times New Roman,0,0,0><+">p<-"><:f><:f240,2Times New Roman,0,0,0> <+&> 0.25<-&><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = 2.4 a.u. <:S+-2><:#426,9360><+"><:f240,2Times New Roman,0,0,0> <:S+-2><:#426,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> = (0.40, 1.10, 1 .11<:f><:f240,2Times New Roman,0,0,0>)<:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local component: <+">s<-"> <:S+-2><:#426,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,>Test : <:S+-2><:#426,9360><:f240,2Times New Roman,>(by P.-J. Hu) <:S+-2><:#426,9360><:f240,2Times New Roman,>Calculated lattice parameter : 3.934 Angs. Expt.: (1) 3.912 or (2) 3.923. <:S+-2><:#426,9360><:f240,2Times New Roman,>Error : (1) 0.56% or 0.28% <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>S000<-!><:f> <:S+-2><:#426,9360>This S potentail is generated having III-V system in mind, the core <:S+-2><:#426,9360>radius is chosen to be smaller than suggested covalent radius of S. <:S+-2><:#426,9360> <:S+-2><:#426,9360>Electronic configuration for generating <:f240,2Times New Roman,0,0,0><+">s<-"><:f> and <:f240,2Times New Roman,0,0,0><+">p<-"><:f> potential : <:S+-2><:#426,9360><[>core] 3<+">s<-"><:f240,2Times New Roman,0,0,0><+&> 2.00<-&><:f> 3<:f240,2Times New Roman,0,0,0><+">p<-"><:f><:f240,2Times New Roman,0,0,0><+&> 4.00<-&><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Electronic configuration for generating <:f240,2Times New Roman,0,0,0><+">d<-"><:f> potential: <:S+-2><:#426,9360><[>core] 3<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0><+&> 1.00<-&><:f> 3<:f240,2Times New Roman,0,0,0><+">p<-"><:f><:f240,2Times New Roman,0,0,0><+&> 2.75<-&><:f> 3<:f240,2Times New Roman,0,0,0><+">d<-"><:f><:f240,2Times New Roman,0,0,0> <+&> 0.25<-&><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = 1.8 a.u. <:S+-2><:#426,9360> <:S+-2><:#426,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> = (0.60, 0.90, 1 .00<:f><:f240,2Times New Roman,0,0,0>)<:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local potential: <:f240,2Times New Roman,0,0,0><+">p<-"><:f> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,>Tests : (<:f>By Dr. Jian-Min Jin in Canada) <:#284,9360> <:#1141,9360>Two tests on molecules S<+'>2<-'> and SiS for the S potential have been done. The results suggest that the potential works well. Here are the results (the molecule is confined in a cubic of side length of 7 <\E>; reciprocal-space sampling utilizes only Gamma point, i.e., <:f240,2Times New Roman,0,0,0><+!>k <-!><:f>= (0,0,0); energy cutoff is 350 eV): <:#284,9360> <:#240,9360><:f200,QCourier,>------------------------------------------------------------------------- <:#240,9360><:f200,QCourier,> | bond length (A) | total energy (eV) | bond length* (A) <:#240,9360><:f200,QCourier,>------------------------------------------------------------------------- <:#240,9360><:f200,QCourier,> S2 | 1.88495 | -557.9284587 | 1.8892 <:#240,9360><:f200,QCourier,>------------------------------------------------------------------------- <:#240,9360><:f200,QCourier,> SiS | 1.92295 | -386.2201159 | 1.9293 <:#240,9360><:f200,QCourier,>-------------------------------------------------------------------------<:f> <:#240,9360><:f200,QCourier,> <:#240,9360><:f200,QCourier,>The `*' designates experimental value <[>D.R. Lide, in: CRC Handbook of <:#240,9360><:f200,QCourier,>Chemistry and Physics, (CRC Press, Boca Raton, 1992) p. 9-22.].<:f> <:#284,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>Sb000<-!><:f> <:#284,9360> <:#284,9360>Electronic configuration : <:#284,9360>for all <+">s<-">, <+">p<-">, <+">d<-"> : 5<+">s<+&> <-&><-"><+&>2.00<-&> 5<:f240,2Times New Roman,0,0,0><+">p<+&> <-&><:f240,2Times New Roman,0,0,0><-"><+&>1.75<-&><:f> 5<:f240,2Times New Roman,0,0,0><+">d<+&> <-&><:f240,2Times New Roman,0,0,0><-"><+&>0.25<-&><:f> <:#284,9360> <:#284,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = 2.5 a.u. <:#284,9360> <:#284,9360>Using only two Bessel function terms for <+">p<-"> potential. <:#284,9360> <:#284,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>2<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f>)=1.00, <:f240,2Times New Roman,0,0,0><+">Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>2<-'><:f>(<:f240,2Times New Roman,0,0,0><+">p<-"><:f>)=1.00, <+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">d<-"><:f>)=1.00 <:#284,9360> <:#284,9360>Local : s <:#284,9360> <:#284,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>Si001<-!><:f> <:S+-2><:#426,9360>Pseudopotential data file Si001 (2001 points) <:#284,9360> <:#284,9360>Electronic configuration : 3<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0><+&> 2.0<-&><:f> 3<:f240,2Times New Roman,0,0,0><+">p<-"><:f><:f240,2Times New Roman,0,0,0><+&> 2.0<-&><:f> <:#284,9360> <:#284,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f><-'><-">) = 1.89 a.u. <:#284,9360> <:#284,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">)<-"><-"> = (1.00, 1.00<:f><:f240,2Times New Roman,0,0,0> )<:f> <:#284,9360> <:#284,9360>Local potential : <:f240,2Times New Roman,0,0,0><+">p<-"><:f> <:#284,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>Si014<-!><:f> <:#284,9360> <:#284,9360>Configuration : <:#284,9360>for both<:f240,2Times New Roman,0,0,0><+"> <:f240,2Times New Roman,0,0,0><-"><+">s<-"><:f> and <:f240,2Times New Roman,0,0,0><+">p <-"><:f>: 3<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0><+&> 2.0<-&><:f> 3<:f240,2Times New Roman,0,0,0><+">p<-"><:f><:f240,2Times New Roman,0,0,0><+&> 2.0<-&><:f> <:#284,9360> <:#284,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f><-'><-">) = 1.89 a.u. <:#284,9360> <:#284,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">)<-"><-"> = (0.75, 1.00<:f><:f240,2Times New Roman,0,0,0> )<:f> <:#284,9360> <:#284,9360>Local potential : <:f240,2Times New Roman,0,0,0><+">p<-"><:f> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>Si017<-!><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Electronic configurations : <:S+-2><:#426,9360>for <+">s<-"> and <:f240,2Times New Roman,0,0,0><+">p<-"><:f> : 3<:f240,2Times New Roman,0,0,0><+">s<-"><:f><+&> 2.00<-&> 3<:f240,2Times New Roman,0,0,0><+">p<:f240,2Times New Roman,0,0,0><-"><+&> 2.00<-&><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f><-'><-">) = 1.89 a.u. <:S+-2><:#426,9360><+"><:f240,2Times New Roman,0,0,0> <:S+-2><:#426,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">)<-"><-"> = (0.60, 0.60<:f><:f240,2Times New Roman,0,0,0> )<:f> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,>Local : <+">p<-"> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,>Tests : <:S+-2><:#426,9360><:f240,2Times New Roman,>(Done by Dr. R. Perze) See Chapter VI. <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>Si021<-!><:f> <:S+-2><:#426,9360> <:#284,9360>Electronic configurations : <:#284,9360>for <+">s<-"> and <:f240,2Times New Roman,0,0,0><+">p<-"><:f> : 3<:f240,2Times New Roman,0,0,0><+">s<-"><:f><+&> 2.00<-&> 3<:f240,2Times New Roman,0,0,0><+">p<:f240,2Times New Roman,0,0,0><-"><+&> 2.00<-&><:f> <:#284,9360>for <:f240,2Times New Roman,0,0,0><+">d<-"><:f> : 3<:f240,2Times New Roman,0,0,0><+">s<:f240,2Times New Roman,0,0,0><-"><+&> 1.00<-&><:f> 3<+">p<-"><+&> 0.75<-&> 3<:f240,2Times New Roman,0,0,0><+">d<:f240,2Times New Roman,0,0,0><-"><+&> 0.25<-&><:f> <:#284,9360> <:#284,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = 1.4 a.u. <:#284,9360> <:#284,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> = <:f>(0.60, 0.90, 0.85) <:#284,9360> <:#284,9360>Local : <+">s<-"> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>Sr002<-!><:f> <:#284,9360> <:#284,9360>Ionised pseudopotential for Sr<+&>2+<-&> <:#284,9360> <:#284,9360>Electronic configurations : <:#284,9360>for <+">s<-"> and <:f240,2Times New Roman,0,0,0><+">p<-"><:f> : 4<:f240,2Times New Roman,0,0,0><+">s<-"><:f><+&> 2.00<-&> 4<:f240,2Times New Roman,0,0,0><+">p<:f240,2Times New Roman,0,0,0><-"><+&> 6.00<-&><:f> <:#284,9360> <:#284,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f><-'><-">) = (2.5, 2.2) a.u. <:#284,9360> <:#284,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">)<-"><-"> = (0.80, 0.90<:f><:f240,2Times New Roman,0,0,0> )<:f> <:#284,9360> <:#284,9360>Local : p <:#284,9360> <:#284,9360> <:#284,9360>Tests: <:#284,9360> <:#240,9360><:f200,2Courier,>E_cut = 500 eV Grid:36x36x36 <:#240,9360><:f200,2Courier,>2 k-points (0.75,0.25,0.25) and (0.25,0.25,0.25) <:#240,9360><:f200,2Courier,> <:#240,9360><:f200,2Courier,>On SrO (Sr002 and O020c) <:#284,9360><:f240,2Times New Roman,>=======================================================<:f> <:#266,9360><:f200,2Courier,> <:f200,2Symbol,0,0,0>D<:f200,2Courier,>a/a<+'>0<-'> E_tot stress_xx <:f><:f200,2Courier,> stress_yy <:f><:f200,2Courier,> stress_zz<:f> <:#240,9360><:f200,2Courier,>--------------------------------------------------------------- <:#240,9360><:f200,2Courier,>-3% -5072.4881224 SIGTO -0.028129 -0.028155 -0.028154 <:#240,9360><:f200,2Courier,>-2% -5072.5762944 SIGTO -0.004138 -0.004162 -0.004161 <:#240,9360><:f200,2Courier,>-1% -5072.5885200 SIGTO 0.015823 0.015800 0.015801 <:#240,9360><:f200,2Courier,> 0% -5072.5165871 SIGTO 0.033365 0.033343 0.033344<:f> <:#284,9360>======================================================= <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>Te000<-!><:f> <:#284,9360> <:#284,9360>Electronic configurations : <:#284,9360>for <+">s<-"> and <:f240,2Times New Roman,0,0,0><+">p<-"><:f> : 5<:f240,2Times New Roman,0,0,0><+">s<-"><:f><+&> 2.00<-&> 5<:f240,2Times New Roman,0,0,0><+">p<:f240,2Times New Roman,0,0,0><-"><+&> 4.00<-&><:f> <:#284,9360>for <:f240,2Times New Roman,0,0,0><+">d<-"><:f> : 5<:f240,2Times New Roman,0,0,0><+">s<:f240,2Times New Roman,0,0,0><-"><+&> 1.00<-&><:f> 5<+">p<-"><+&> 2.75<-&> 5<:f240,2Times New Roman,0,0,0><+">d<:f240,2Times New Roman,0,0,0><-"><+&> 0.25<-&><:f> <:#284,9360> <:#284,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = 2.2 a.u. <:#284,9360><+"><:f240,2Times New Roman,0,0,0> <:#284,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> = (0.80, 0.875, 1.00<:f><:f240,2Times New Roman,0,0,0>)<:f> <:#284,9360> <:#284,9360>Local : mixed (0.5, 0.5, 0.0) <:#284,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>Ti002<-!><:f> <:S+-2><:#426,9360>Electronic configuration <:#284,9360>for <:f240,2Times New Roman,0,0,0><+">s<-"><:f> and "<:f240,2Times New Roman,0,0,0><+">d<-"><:f>" : 3<:f240,2Times New Roman,0,0,0><+">d<-"><:f><:f240,2Times New Roman,0,0,0><+&> 2.00<-&><:f> 4<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0> <+&> 2.00<-&><:f> <:#284,9360>for "<:f240,2Times New Roman,0,0,0><+">p<-"><:f>" : 3<:f240,2Times New Roman,0,0,0><+">d<-"><:f><:f240,2Times New Roman,0,0,0><+&> 2.00<-&><:f> 4<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0><+&> 0.75<-&><:f> 4<:f240,2Times New Roman,0,0,0> <+">p<-"><:f><:f240,2Times New Roman,0,0,0><+&> 0.25<-&><:f> <:#284,9360><-"><-"><-"><:f240,2Times New Roman,0,0,0> <:#284,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = 2.5 a.u. <:#284,9360> <:#284,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> = (0.60, 0.80, 1 .15<:f><:f240,2Times New Roman,0,0,0>)<:f> <:#284,9360> <:#284,9360>Local : <:f240,2Times New Roman,0,0,0><+">s<-"><:f> <:#284,9360> <:#284,9360> <:#284,9360>Tests : <:#284,9360> <:#284,9360>TiO<+'>2<-'> <:#284,9360> <:#852,9360>Using 500eV cut-off, 4 k-points, 6 atom unit cell rutile structure. Scaled lattice parameter (c/a ratio fixed). Total energies and stresses are the followings : (pseudopotential used are indicated as titles) <:#284,9360> <:#240,9360><:f200,QCourier,>Ti002 O020a <:#240,9360><:f200,QCourier,> <:#240,9360><:f200,QCourier,> a0 (c/a fixed) <:#284,9360><:f240,2Times New Roman,>=======================================================<:f> <:#266,9360><:f200,2Courier,> <:f200,2Symbol,0,0,0>D<:f200,2Courier,>a/a<+'>0<-'> E_tot stress_xx <:f><:f200,2Courier,> stress_yy <:f><:f200,2Courier,> stress_zz<:f> <:#240,9360><:f200,2Courier,>---------------------------------------------------------------<:f> <:#240,9360><:f200,QCourier,> 0% -1904.1400470 SIGTO -0.020862 -0.020273 -0.009795 <:#240,9360><:f200,QCourier,> 1% -1904.1610073 SIGTO 0.024434 0.024963 0.049211 <:#240,9360><:f200,QCourier,> 2% -1904.1029261 SIGTO 0.062596 0.063073 0.097293 <:#240,9360><:f200,QCourier,> 3% -1903.9627076 SIGTO 0.095365 0.095791 0.138843 <:#240,9360><:f200,QCourier,> 4% -1903.7526223 SIGTO 0.123017 0.123396 0.173744 <:#284,9360><:f240,2Times New Roman,>=======================================================<:f> <:#240,9360><:f200,QCourier,> <:#240,9360><:f200,QCourier,>Ti002 O020c <:#240,9360><:f200,QCourier,> <:#240,9360><:f200,QCourier,>a0 (c/a fixed) <:#284,9360><:f240,2Times New Roman,>=======================================================<:f> <:#266,9360><:f200,2Courier,> <:f200,2Symbol,0,0,0>D<:f200,2Courier,>a/a<+'>0<-'> E_tot stress_xx <:f><:f200,2Courier,> stress_yy <:f><:f200,2Courier,> stress_zz<:f> <:#240,9360><:f200,2Courier,>---------------------------------------------------------------<:f> <:#240,9360><:f200,QCourier,> 0% -1902.9977017 SIGTO -0.071716 -0.071415 -0.068734 <:#240,9360><:f200,QCourier,> 1% -1903.1083358 SIGTO -0.019823 -0.019561 -0.002319 <:#240,9360><:f200,QCourier,> 2% -1903.1296108 SIGTO 0.023888 0.024112 0.051941 <:#240,9360><:f200,QCourier,> 3% -1903.0600031 SIGTO 0.061250 0.061436 0.098758 <:#240,9360><:f200,QCourier,> 4% -1902.9138698 SIGTO 0.092812 0.092960 0.138158 <:#284,9360><:f240,2Times New Roman,>=======================================================<:f> <:#240,9360><:f200,QCourier,> <:#240,9360><:f200,QCourier,>Ti002 O020 <:#240,9360><:f200,QCourier,> <:#240,9360><:f200,QCourier,>a0 (c/a fixed) <:#240,9360><:f200,QCourier,> <:#240,9360><:f200,QCourier,>-2% -1907.9598537 SIGTO -0.106228 -0.105886 -0.133441 <:#240,9360><:f200,QCourier,>-1% -1908.1483383 SIGTO -0.049312 -0.049011 -0.058676 <:#240,9360><:f200,QCourier,> 0% -1908.2324397 SIGTO 0.000306 0.000565 0.004693 <:#240,9360><:f200,QCourier,> 1% -1908.2131075 SIGTO 0.043232 0.043448 0.061531 <:#240,9360><:f200,QCourier,> 2% -1908.1167449 SIGTO 0.079377 0.079553 0.107886<:f> <:#284,9360> <:#284,9360> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>V000<-!><:f> <:S+-2><:#426,9360>Electronic configuration : <:S+-2><:#426,9360>For <:f240,2Times New Roman,0,0,0><+">s<-"><:f> and <:f240,2Times New Roman,0,0,0><+">d<-"><:f> : 3<:f240,2Times New Roman,0,0,0><+">d<-"><:f><:f240,2Times New Roman,0,0,0><+&> 3.00<-&><:f> 4<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0> <+&> 2.00<-&><:f> <:S+-2><:#426,9360>For <:f240,2Times New Roman,0,0,0><+">p<-"><:f> : 3<:f240,2Times New Roman,0,0,0><+">d<-"><:f><:f240,2Times New Roman,0,0,0><+&> 3.00<-&><:f> 4<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0><+&> 0.75<-&><:f> 4<:f240,2Times New Roman,0,0,0> <+">p<-"><:f><:f240,2Times New Roman,0,0,0><+&> 0.25<-&><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = 2.5 a.u. <:S+-2><:#426,9360><:f240,2Times New Roman,0,0,0><+"> <:S+-2><:#426,9360><+"><:f240,2Times New Roman,0,0,0>Q<-"><:f><+'>c<-'>/<:f240,2Times New Roman,0,0,0><+">q<-"><:f><+'>3<-'>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f>, <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = (0.60, 0.80, 1.155) <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>W001R<-!><:f> <:S+-2><:#426,9360>Reletivistic atomic calculation <:S+-2><:#426,9360> <:S+-2><:#426,9360>Configuration for all <+">s<-">,<:f240,2Times New Roman,0,0,0><+"> <:f240,2Times New Roman,0,0,0><-"><+">p<-"><:f> and <:f240,2Times New Roman,0,0,0><+">d<-"><:f> potentials: <:S+-2><:#426,9360>5<:f240,2Times New Roman,0,0,0><+">d<-"><:f><:f240,2Times New Roman,0,0,0><+&> 4.00<-&><:f> 6<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0><+&> 1.00<-&><:f> 6<:f240,2Times New Roman,0,0,0><+">p<-"><:f><:f240,2Times New Roman,0,0,0> <+&> 0.25<-&><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = (2.6, 2.5, 2.4) a.u. <:S+-2><:#426,9360> <:S+-2><:#426,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> = (0.60, 0.90, 1 .10<:f><:f240,2Times New Roman,0,0,0>)<:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local component : <:f240,2Times New Roman,0,0,0><+">s<-"><:f> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,>Test : <:S+-2><:#426,9360><:f240,2Times New Roman,>(Done by Dr. P.-J. Hu) (at <+">E<-"><+'>cut<-'> = 500eV) <:S+-2><:#426,9360><:f240,2Times New Roman,>Calculated lattice parameter 3.145 Angs. Expt. 3.89 Angs. (Error 1.3%) <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>Zn002<-!><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Electronic configuration: <:S+-2><:#426,9360>for <:f240,2Times New Roman,0,0,0><+">s<-"><:f>, <:f240,2Times New Roman,0,0,0><+">p<-"><:f> and <:f240,2Times New Roman,0,0,0><+">d<-"><:f> : 3<:f240,2Times New Roman,0,0,0><+">d<-"><:f><+&> 10.00<-&> 4<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0><+&> 1.27<-&><:f> 4<:f240,2Times New Roman,0,0,0><+">p<-"><:f><:f240,2Times New Roman,0,0,0> <+&> 0.73<-&><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = (2.0, 2.0, 2.4) a.u. <:S+-2><:#426,9360> <:S+-2><:#426,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<:f240,2Times New Roman,0,0,0><+">s<-"><:f><:f240,2Times New Roman,0,0,0>,<+"> p<-">,<+"> d<-">)<-"><-"> = (0.78, 0.965, 1.2125<:f><:f240,2Times New Roman,0,0,0>)<:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local : (0.2,0.8,0.0) (mixed <:f240,2Times New Roman,0,0,0><+">s<-"><:f> and <:f240,2Times New Roman,0,0,0><+">p<-"><:f> with coefficients 0.2 and 0.8) <:S+-2><:#426,9360> <:S+-2><:#426,9360>Projector reduced, only the <:f240,2Times New Roman,0,0,0><+">d<-"><:f> part is non-local. <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#496,9360><:f280,2Times New Roman,0,0,0><+!>Zr001<-!><:f> <:S+-2><:#496,9360><+!><:f280,2Times New Roman,0,0,0> <:S+-2><:#426,9360>Electronic configuration : <:S+-2><:#426,9360>for <+">s<-"> and <:f240,2Times New Roman,0,0,0><+">d<-"><:f> : 4<+">d<:f240,2Times New Roman,0,0,0><-"><-"><+&> 2.00<-&><:f> 5<:f240,2Times New Roman,0,0,0><+">s<:f240,2Times New Roman,0,0,0><-"><+&> 2.00<-&><:f> <:S+-2><:#426,9360>for <+">p<-"> and <:f240,2Times New Roman,0,0,0><+">d<-"><:f> : 4<:f240,2Times New Roman,0,0,0><+">d<:f240,2Times New Roman,0,0,0><-"><+&> 2.00<-&><:f> 5<:f240,2Times New Roman,0,0,0><+">s<:f240,2Times New Roman,0,0,0><-"><+&> 0.75<-&><:f> 5<:f240,2Times New Roman,0,0,0> <+">p<:f240,2Times New Roman,0,0,0><-"><+&> 0.25<-&><:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>use Kerker construction for <+">s<-"> <:S+-2><:#426,9360> <:S+-2><:#426,9360><+">r<-"><+'>c<-'>(<:f240,2Times New Roman,0,0,0><+">s<-">,<:f><-'> <:f240,2Times New Roman,0,0,0><+">p<-"><:f>, <-'><:f240,2Times New Roman,0,0,0><+">d<-"><:f>) = (2.7, 2.7, 2.5) a.u. <:S+-2><:#426,9360> <:S+-2><:#426,9360><+"><:f240,2Times New Roman,0,0,0>Q<:f240,2Times New Roman,0,0,0><-"><+'>c<-'><:f>/<+">q<-"><:f240,2Times New Roman,0,0,0><+'>3<-'><:f>(<-"><:f240,2Times New Roman,0,0,0><+"> p<-">,<+"> d<-">)<-"><-"> = (0.80, 1.10<:f><:f240,2Times New Roman,0,0,0>)<:f> <:S+-2><:#426,9360> <:S+-2><:#426,9360>Local : s <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#426,9360><:f240,,> <:#376,9360><:f320,2Times New Roman,><+!>Acknowledgements<-!><:f> <:#284,9360><:f240,2Times New Roman,> <:S+-2><:#2130,9360><:f240,2Times New Roman,>I want to express my hart-felt appreciation<:f><:f240,2Times New Roman,> to all the distinushed colleagues, who have constantly discussed<:f><:f240,2Times New Roman,> with me the potential problem and the problem of (pseudo) potenti als. From their<:f><:f240,2Times New Roman,> insightful research and ambitious projects, I have always had chances to improve<:f><:f240,2Times New Roman,> my understanding of pseudopotentials in their theory and usage. Among those people<:f><:f240,2Times New Roman,> the<:f><:f240,2Times New Roman,> Dr. Milman helped and inspired me very much as friend and teacher during the<:f><:f240,2Times New Roman,> period of my study. <:S+-2><:#426,9360><:f240,2Times New Roman,> <:S+-2><:#1278,9360><:f240,2Times New Roman,>My deep gratitude also goes to the leading staff members of the research group, (my supervisor) Prof. Heine<:f><:f240,2Times New Roman,> and Dr. Payne, as well as research associate Dr. Lin, who gave me the chance<:f><:f240,2Times New Roman,> to take over the reponsibility for generating pseudopotentials as a service in the team.<:f><-"> <:S+-1><:#284,9360><:f240,2Times New Roman,> <:S+-1><:#284,9360><:f240,2Times New Roman,> <:S+-1><:#284,9360><:f240,2Times New Roman,> <:S+-1><:#284,9360><:f240,2Times New Roman,> <:S+-1><:#284,9360><:f240,2Times New Roman,> <:S+-1><:#284,9360><:f240,2Times New Roman,> <:S+-1><:#376,9360><:f320,2Times New Roman,><+!>References<-!><:f> <:S+-1><:#284,9360><:f240,2Times New Roman,> <:S+-1><:#284,9360><:f240,2Times New Roman,><[>H.1] <:S+-1><:#568,9360><:f240,2Times New Roman,>D. C. Harris and M. D. Bertolucci, <+">Symmetry and Spectroscopy - An Introduction to Vibrational and Electronic Spectroscopy<-">, Dover (1978) <:S+-1><:#284,9360><:f240,2Times New Roman,> <:S+-1><:#284,9360><:f240,2Times New Roman,><[>M.1] <:S+-1><:#284,9360><:f240,2Times New Roman,>V. Milman, alkali halide studies, private communication. <:S+-1><:#284,9360><:f240,2Times New Roman,> <:S+-1><:#284,9360><:f240,,><[>P.1] <:S+-1><:#568,9360><:f240,,>R. G. Parr and W. Yang, <+">Density-Functional Theory of Atoms and Molecules<-">, Oxford University Press (1989)<:f> <:S+-2><:#426,9360><:f240,2Times New Roman,> > [Embedded] 00163986